<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226564</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.4289"
                        y3="0.1877"
                        z3="-0.2947"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8097"
                        y3="2.7237"
                        z3="1.4949"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.8812"
                        y3="2.4466"
                        z3="0.6384"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.2226"
                        y3="-0.7048"
                        z3="-1.6180"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.6577"
                        y3="0.9501"
                        z3="-0.0537"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.0887"
                        y3="1.0793"
                        z3="-0.2868"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7720"
                        y3="-0.2621"
                        z3="-0.0063"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2648"
                        y3="1.6087"
                        z3="-1.7216"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6908"
                        y3="2.1475"
                        z3="0.6413"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6824"
                        y3="-0.7940"
                        z3="1.2590"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.4483"
                        y3="-0.8826"
                        z3="-1.0307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.1424"
                        y3="0.0706"
                        z3="-0.7404"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3046"
                        y3="-2.0161"
                        z3="1.5144"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.0705"
                        y3="-2.1046"
                        z3="-0.7752"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.9986"
                        y3="-2.6714"
                        z3="0.4973"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3874"
                        y3="-0.6722"
                        z3="-0.9213"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7389"
                        y3="-0.4186"
                        z3="-0.3210"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.5719"
                        y3="0.5434"
                        z3="-0.8814"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.1467"
                        y3="-1.1481"
                        z3="0.7902"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.8285"
                        y3="0.7789"
                        z3="-0.3236"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.4032"
                        y3="-0.9127"
                        z3="1.3481"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.2441"
                        y3="0.0509"
                        z3="0.7911"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.7406"
                        y3="2.5661"
                        z3="-1.8425"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8692"
                        y3="0.9399"
                        z3="-2.4929"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3182"
                        y3="1.8054"
                        z3="-1.9572"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.2208"
                        y3="1.5397"
                        z3="0.6486"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.1440"
                        y3="-0.2957"
                        z3="2.0591"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.5343"
                        y3="-0.4847"
                        z3="-2.0341"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.2482"
                        y3="-2.4577"
                        z3="2.5051"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.6113"
                        y3="-2.6154"
                        z3="-1.5667"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.4829"
                        y3="-3.6229"
                        z3="0.6961"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.4092"
                        y3="-0.4772"
                        z3="-2.0008"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.0970"
                        y3="-1.7198"
                        z3="-0.7731"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.2414"
                        y3="3.3867"
                        z3="2.0748"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.2574"
                        y3="1.1177"
                        z3="-1.7485"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.4989"
                        y3="-1.8995"
                        z3="1.2334"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.4831"
                        y3="1.5295"
                        z3="-0.7568"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.7268"
                        y3="-1.4791"
                        z3="2.2165"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.2224"
                        y3="0.2343"
                        z3="1.2257"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C17H17NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.1861999999998</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/C17H17NO4/c1-17(15(19)20,14-10-6-3-7-11-14)18-16(21)22-12-13-8-4-2-5-9-13/h2-11,18-19H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,22,15,20,21,13,14,18,19,10,11,16,17,7,9,12,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39OOO1O1NCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s3s6;s7;s7;s1s4s5;s10;s11;s13s14;s1;s16;s17;s17;s18;s19;s20s21;s8;s8;s8;s5;s10;s11;s13;s14;s15;s16;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13345.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=000226564.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226564</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 16 9 34 9 12 6 12 26 7 8 9 10 11 23 24 25 13 27 14 28 15 29 15 30 31 17 32 33 18 19 20 35 21 36 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3665 1.4321 1.3554 0.9809 1.2274 1.2266 1.4556 1.373 1.0157 1.5313 1.5395 1.5378 1.3755 1.3754 1.0982 1.0948 1.0972 1.395 1.0855 1.3949 1.0828 1.3948 1.0861 1.3949 1.0862 1.086 1.5004 1.0972 1.0972 1.3905 1.3904 1.3949 1.0866 1.3948 1.0866 1.3947 1.0861 1.395 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">12 9 6 6 12 5 5 5 7 7 8 6 6 10 6 6 6 23 23 24 2 2 3 7 7 13 7 7 14 1 1 4 10 10 15 11 11 15 13 13 14 1 1 1 17 17 32 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">16 34 12 26 26 7 8 9 8 9 9 10 11 11 23 24 25 24 25 25 3 6 6 13 27 27 14 28 28 4 5 5 15 29 29 15 30 30 14 31 31 17 32 33 32 33 33 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">115.8458 111.9355 123.342 118.8199 117.8376 109.3652 106.9917 110.482 114.8925 108.8573 106.1902 118.5666 118.5654 122.868 110.3531 113.9029 111.8146 106.4105 106.1615 107.7668 121.8961 114.8892 123.1998 118.5649 122.1967 119.2383 118.563 124.2932 117.1437 124.586 109.3041 126.1099 120.0008 120.0027 119.9965 120.0058 120.0387 119.9554 119.9975 120.001 120.0015 109.0467 109.699 109.6992 110.2248 110.2281 107.9301 119.6905 119.6866 120.6229 119.692 120.9247 119.3832 119.6916 120.9265 119.3818 119.995 120.0102 119.9949 119.9944 120.0131 119.9925 120.0042 120.0051 119.9907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">16 16 12 12 12 34 34 12 12 12 26 26 26 6 6 26 26 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 6 6 11 11 6 6 10 10 7 7 27 27 7 7 28 28 10 10 29 29 11 11 30 30 1 1 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">12 12 16 16 16 9 9 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">4 5 17 32 33 3 6 7 8 9 7 8 9 1 4 1 4 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 18 19 18 19 18 19 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">0.0022 -179.9993 179.9975 59.1957 -59.1967 -0.467 -179.1063 60.1964 -64.828 179.9981 -120.0497 114.9259 -0.2481 -179.9981 0.0003 0.2458 -179.7558 60.7994 -119.1867 -178.8974 1.1164 -59.9962 120.0177 -57.9438 61.6607 -175.8656 -179.5466 -59.9421 62.5316 60.072 179.6765 -57.8497 -1.4943 179.8862 118.6127 -60.0067 -117.1707 64.2099 -179.9852 -0.1073 0.0003 179.8782 179.9887 -0.0797 0.0032 179.9348 0.0001 179.9652 -179.8815 0.0836 -0.007 179.9879 -179.9436 0.0514 -0.004 179.9925 -179.9691 0.0274 0.0075 -179.989 -179.9875 0.016 -90.0172 90.003 30.4621 -149.5177 149.5012 -30.4786 -179.9805 0.1451 -0.0009 -179.8753 179.982 -0.1537 0.0023 179.8667 -0.0014 -179.9641 179.8749 -0.0878 -0.0014 179.9621 -179.8679 0.0956 0.0023 -179.9853 179.965 -0.0226 -0.0009 179.9867 -179.9644 0.0232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">207</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= 13861 NPrTT= 71389 LenC2= 11663 LenP2D= 36777.</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= 254 RedAO= T EigKep= 8.46D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 28 out of a maximum of 207</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">0.00115 0.00272 0.00367 0.00444 0.00726 0.00956 0.01171 0.01612 0.01721 0.02001 0.02150 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02167 0.02170 0.02185 0.02188 0.02200 0.02233 0.02236 0.02284 0.02308 0.02455 0.02488 0.04578 0.05518 0.05743 0.05790 0.06523 0.06840 0.07110 0.07629 0.09128 0.11132 0.13778 0.14469 0.15693 0.15914 0.15943 0.15972 0.15995 0.15999 0.16000 0.16002 0.16013 0.16018 0.16038 0.16057 0.16128 0.16434 0.17700 0.18399 0.21045 0.21916 0.21992 0.22015 0.22022 0.22393 0.23211 0.23454 0.23754 0.24830 0.25559 0.25956 0.26506 0.27252 0.29596 0.30341 0.31017 0.31620 0.33758 0.33877 0.33989 0.34219 0.34375 0.34672 0.35211 0.35224 0.35257 0.35264 0.35267 0.35270 0.35275 0.35446 0.35941 0.36232 0.38229 0.40456 0.42380 0.42501 0.42734 0.43668 0.45311 0.45772 0.46333 0.46461 0.46543 0.47075 0.47466 0.49233 0.49465 0.50544 0.51240 0.52667 0.53377 0.90934 0.92626</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.57993674D-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">0.00163100 0.00000171 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="197">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="197">2.67552 2.83344 2.65121 1.87888 2.35406 2.37626 2.78803 2.60282 1.93253 2.95199 2.93575 2.92580 2.67358 2.68066 2.08630 2.07848 2.07895 2.66985 2.06777 2.66698 2.06898 2.66954 2.07062 2.67215 2.07048 2.07050 2.85187 2.08797 2.08695 2.67990 2.67792 2.66829 2.07235 2.67061 2.07274 2.67399 2.07059 2.67209 2.07049 2.07086 1.99464 1.91673 2.17123 2.05734 2.05218 1.96198 1.93898 1.88455 1.94974 1.83680 1.88617 2.11222 2.09388 2.07681 1.91523 1.90738 1.92767 1.90232 1.88934 1.92167 2.13203 1.96088 2.18978 2.10293 2.09181 2.08844 2.10288 2.09765 2.08250 2.16076 1.88727 2.23515 2.10019 2.08695 2.09604 2.09938 2.08757 2.09623 2.08400 2.09968 2.09950 1.87414 1.88317 1.88986 1.96344 1.96110 1.88934 2.10203 2.10465 2.07651 2.10465 2.08454 2.09399 2.10531 2.08523 2.09265 2.09510 2.09371 2.09436 2.09429 2.09363 2.09526 2.09050 2.09621 2.09647 0.02447 -3.12196 3.12899 1.00852 -1.03273 0.02343 -3.08602 1.30049 -0.89892 -2.96433 -1.76426 2.31952 0.25411 -3.10970 0.02678 -0.04475 3.09174 0.13773 -3.02918 2.33130 -0.83561 -1.90925 1.20702 -0.92105 1.16398 -3.00262 -3.12723 -1.04220 1.07438 1.14338 -3.05478 -0.93819 -0.37474 2.80026 1.72413 -1.38405 -2.47363 0.70138 3.13619 -0.01019 0.01967 -3.12670 -3.13459 -0.01242 -0.01780 3.10436 -0.00851 3.13134 3.13786 -0.00549 0.00474 -3.14035 -3.11759 0.02050 -0.00479 3.14072 3.13856 0.00089 0.00665 -3.13886 -3.13143 0.00624 -1.43580 1.70542 0.63357 -2.50839 2.77116 -0.37081 3.13673 -0.00079 -0.00450 3.14117 -3.13878 0.00139 0.00245 -3.14057 0.00376 3.14121 3.14125 -0.00448 0.00034 -3.13912 -3.13982 0.00391 -0.00091 3.13714 -3.13836 -0.00032 -0.00112 -3.13917 3.13833 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="197">-0.00002 0.00001 0.00006 0.00000 -0.00002 0.00003 0.00005 -0.00002 0.00002 0.00009 -0.00009 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="197">-0.00004 0.00019 0.00017 -0.00001 -0.00006 -0.00003 0.00008 0.00001 0.00000 0.00017 -0.00023 -0.00010 0.00002 -0.00006 -0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00004 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00009 -0.00011 0.00002 -0.00003 -0.00003 0.00023 -0.00016 -0.00002 0.00002 -0.00009 0.00003 -0.00008 0.00002 0.00005 0.00004 0.00001 0.00006 0.00003 -0.00006 -0.00007 -0.00003 -0.00003 0.00006 -0.00005 0.00004 0.00001 -0.00002 0.00012 -0.00009 0.00007 -0.00011 0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00007 -0.00008 -0.00005 0.00018 0.00008 -0.00010 0.00009 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00052 -0.00036 0.00045 0.00059 0.00058 0.00012 0.00011 -0.00037 -0.00044 -0.00036 0.00016 0.00008 0.00016 -0.00023 -0.00006 -0.00075 -0.00058 0.00123 0.00130 0.00121 0.00128 0.00119 0.00127 0.00088 0.00094 0.00089 0.00069 0.00075 0.00070 0.00077 0.00083 0.00079 -0.00050 -0.00050 -0.00029 -0.00030 -0.00030 -0.00031 0.00024 0.00018 0.00017 0.00011 -0.00008 -0.00007 -0.00002 0.00000 -0.00016 -0.00016 -0.00011 -0.00010 -0.00015 0.00009 -0.00017 0.00007 0.00000 -0.00010 -0.00001 -0.00010 0.00016 0.00025 -0.00008 0.00001 -0.00036 -0.00030 -0.00052 -0.00046 -0.00032 -0.00026 0.00011 0.00005 0.00005 -0.00001 -0.00011 -0.00006 -0.00005 0.00000 -0.00003 -0.00002 0.00002 0.00004 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="197">-0.00004 0.00010 0.00017 0.00000 -0.00003 0.00003 0.00011 -0.00001 0.00004 0.00028 -0.00037 -0.00010 0.00006 -0.00003 -0.00004 0.00005 0.00001 -0.00002 -0.00003 0.00004 0.00004 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00007 -0.00011 0.00000 -0.00007 -0.00001 0.00019 -0.00009 -0.00012 0.00008 -0.00015 0.00006 -0.00020 0.00019 0.00001 -0.00001 0.00005 0.00009 0.00000 -0.00009 -0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00009 0.00008 -0.00003 0.00011 -0.00008 0.00003 -0.00003 0.00000 -0.00002 0.00006 -0.00005 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00006 -0.00001 0.00002 0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 -0.00011 -0.00008 -0.00008 -0.00004 -0.00033 -0.00011 0.00001 -0.00018 -0.00014 0.00112 0.00093 0.00097 0.00016 0.00049 -0.00095 -0.00062 0.00222 0.00228 0.00231 0.00238 0.00234 0.00241 0.00185 0.00187 0.00191 0.00159 0.00162 0.00166 0.00169 0.00172 0.00175 -0.00123 -0.00099 -0.00114 -0.00091 -0.00109 -0.00086 -0.00001 -0.00019 -0.00008 -0.00025 -0.00001 0.00043 0.00005 0.00049 0.00005 0.00008 0.00022 0.00025 0.00002 0.00018 -0.00042 -0.00025 0.00002 -0.00016 -0.00001 -0.00019 -0.00006 0.00013 -0.00022 -0.00003 -0.00001 0.00005 -0.00006 0.00000 -0.00002 0.00004 0.00007 0.00012 0.00001 0.00006 -0.00006 -0.00014 0.00000 -0.00008 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 -0.00003 0.00007 0.00005 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00003 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="197">2.67548 2.83354 2.65139 1.87888 2.35403 2.37630 2.78814 2.60281 1.93257 2.95228 2.93538 2.92570 2.67363 2.68063 2.08626 2.07853 2.07896 2.66983 2.06774 2.66702 2.06902 2.66956 2.07063 2.67212 2.07048 2.07051 2.85184 2.08796 2.08697 2.67992 2.67794 2.66830 2.07235 2.67061 2.07274 2.67400 2.07059 2.67210 2.07049 2.07087 1.99457 1.91661 2.17124 2.05727 2.05218 1.96218 1.93889 1.88443 1.94982 1.83665 1.88624 2.11202 2.09407 2.07682 1.91522 1.90743 1.92776 1.90232 1.88925 1.92163 2.13203 1.96085 2.18980 2.10294 2.09172 2.08852 2.10285 2.09776 2.08242 2.16078 1.88724 2.23515 2.10018 2.08701 2.09599 2.09940 2.08758 2.09620 2.08402 2.09966 2.09950 1.87414 1.88311 1.88985 1.96346 1.96113 1.88934 2.10207 2.10463 2.07649 2.10465 2.08453 2.09399 2.10532 2.08521 2.09265 2.09511 2.09371 2.09436 2.09429 2.09363 2.09526 2.09050 2.09621 2.09647 0.02405 -3.12207 3.12891 1.00844 -1.03277 0.02310 -3.08612 1.30050 -0.89910 -2.96446 -1.76314 2.32045 0.25509 -3.10954 0.02727 -0.04570 3.09112 0.13995 -3.02690 2.33362 -0.83323 -1.90691 1.20943 -0.91920 1.16586 -3.00071 -3.12564 -1.04058 1.07604 1.14507 -3.05306 -0.93644 -0.37597 2.79927 1.72298 -1.38496 -2.47473 0.70052 3.13617 -0.01038 0.01959 -3.12696 -3.13460 -0.01200 -0.01776 3.10485 -0.00846 3.13141 3.13808 -0.00524 0.00476 -3.14016 -3.11801 0.02025 -0.00477 3.14056 3.13855 0.00069 0.00660 -3.13873 -3.13165 0.00621 -1.43581 1.70547 0.63351 -2.50840 2.77114 -0.37077 3.13680 -0.00067 -0.00449 3.14123 -3.13884 0.00125 0.00245 -3.14065 0.00376 3.14120 3.14120 -0.00454 0.00033 -3.13915 -3.13975 0.00396 -0.00092 3.13710 -3.13837 -0.00035 -0.00111 -3.13913 3.13837 0.00035</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">0.000093 0.000015 0.007704 0.001631</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">-1.671368e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 16 9 34 9 12 6 12 26 7 8 9 10 11 23 24 25 13 27 14 28 15 29 15 30 31 17 32 33 18 19 20 35 21 36 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4158 1.4994 1.403 0.9943 1.2457 1.2575 1.4754 1.3774 1.0227 1.5621 1.5535 1.5483 1.4148 1.4185 1.104 1.0999 1.1001 1.4128 1.0942 1.4113 1.0949 1.4127 1.0957 1.414 1.0956 1.0957 1.5091 1.1049 1.1044 1.4181 1.4171 1.412 1.0966 1.4132 1.0968 1.415 1.0957 1.414 1.0957 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">12 9 6 6 12 5 5 5 7 7 8 6 6 10 6 6 6 23 23 24 2 2 3 7 7 13 7 7 14 1 1 4 10 10 15 11 11 15 13 13 14 1 1 1 17 17 32 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">16 34 12 26 26 7 8 9 8 9 9 10 11 11 23 24 25 24 25 25 3 6 6 13 27 27 14 28 28 4 5 5 15 29 29 15 30 30 14 31 31 17 32 33 32 33 33 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">114.2844 109.8203 124.4025 117.8768 117.5815 112.4133 111.0953 107.9765 111.7119 105.2411 108.0698 121.0211 119.9707 118.9926 109.7348 109.2849 110.4475 108.9947 108.2513 110.1034 122.1564 112.3502 125.4649 120.4892 119.8516 119.6587 120.4859 120.1865 119.3183 123.8022 108.1325 128.0646 120.3323 119.5734 120.0942 120.2856 119.6087 120.1054 119.4047 120.3027 120.2922 107.3805 107.8975 108.2809 112.4968 112.3626 108.2511 120.4375 120.5875 118.975 120.5875 119.4352 119.9768 120.6253 119.4746 119.9 120.0406 119.961 119.998 119.9941 119.9564 120.0494 119.777 120.1039 120.1188</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">16 16 12 12 12 34 34 12 12 12 26 26 26 6 6 26 26 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 6 6 11 11 6 6 10 10 7 7 27 27 7 7 28 28 10 10 29 29 11 11 30 30 1 1 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">12 12 16 16 16 9 9 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">4 5 17 32 33 3 6 7 8 9 7 8 9 1 4 1 4 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 18 19 18 19 18 19 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">1.402 -178.8754 179.2778 57.7838 -59.1709 1.3424 -176.8157 74.5126 -51.5043 -169.8433 -101.0844 132.8987 14.5597 -178.1728 1.5344 -2.5639 177.1434 7.8914 -173.5593 133.5738 -47.8769 -109.392 69.1573 -52.7721 66.6914 -172.0373 -179.1772 -59.7137 61.5576 65.5107 -175.0259 -53.7545 -21.4713 160.4433 98.7852 -79.3003 -141.7287 40.1859 179.6902 -0.5837 1.1269 -179.1469 -179.5988 -0.7119 -1.0201 177.8668 -0.4873 179.4123 179.786 -0.3143 0.2716 -179.9287 -178.6249 1.1748 -0.2747 179.95 179.8262 0.0508 0.3811 -179.8435 -179.4176 0.3578 -82.2652 97.7135 36.3009 -143.7204 158.7756 -21.2457 179.7214 -0.0452 -0.2576 179.9758 -179.8386 0.0794 0.1404 -179.9416 0.2151 179.9781 179.9805 -0.2565 0.0193 -179.8584 -179.8984 0.2239 -0.052 179.7448 -179.8149 -0.0181 -0.0644 -179.8611 179.8132</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.4289"
                                 y3="0.1877"
                                 z3="-0.2947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.8097"
                                 y3="2.7237"
                                 z3="1.4949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.8812"
                                 y3="2.4466"
                                 z3="0.6384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.2226"
                                 y3="-0.7048"
                                 z3="-1.6180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.6577"
                                 y3="0.9501"
                                 z3="-0.0537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.0887"
                                 y3="1.0793"
                                 z3="-0.2868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.7720"
                                 y3="-0.2621"
                                 z3="-0.0063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.2648"
                                 y3="1.6087"
                                 z3="-1.7216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.6908"
                                 y3="2.1475"
                                 z3="0.6413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.6824"
                                 y3="-0.7940"
                                 z3="1.2590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.4483"
                                 y3="-0.8826"
                                 z3="-1.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.1424"
                                 y3="0.0706"
                                 z3="-0.7404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3046"
                                 y3="-2.0161"
                                 z3="1.5144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.0705"
                                 y3="-2.1046"
                                 z3="-0.7752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.9986"
                                 y3="-2.6714"
                                 z3="0.4973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.3874"
                                 y3="-0.6722"
                                 z3="-0.9213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.7389"
                                 y3="-0.4186"
                                 z3="-0.3210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.5719"
                                 y3="0.5434"
                                 z3="-0.8814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.1467"
                                 y3="-1.1481"
                                 z3="0.7902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.8285"
                                 y3="0.7789"
                                 z3="-0.3236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.4032"
                                 y3="-0.9127"
                                 z3="1.3481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.2441"
                                 y3="0.0509"
                                 z3="0.7911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.7406"
                                 y3="2.5661"
                                 z3="-1.8425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.8692"
                                 y3="0.9399"
                                 z3="-2.4929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.3182"
                                 y3="1.8054"
                                 z3="-1.9572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.2208"
                                 y3="1.5397"
                                 z3="0.6486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.1440"
                                 y3="-0.2957"
                                 z3="2.0591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.5343"
                                 y3="-0.4847"
                                 z3="-2.0341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.2482"
                                 y3="-2.4577"
                                 z3="2.5051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.6113"
                                 y3="-2.6154"
                                 z3="-1.5667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.4829"
                                 y3="-3.6229"
                                 z3="0.6961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.4092"
                                 y3="-0.4772"
                                 z3="-2.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.0970"
                                 y3="-1.7198"
                                 z3="-0.7731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.2414"
                                 y3="3.3867"
                                 z3="2.0748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.2574"
                                 y3="1.1177"
                                 z3="-1.7485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.4989"
                                 y3="-1.8995"
                                 z3="1.2334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.4831"
                                 y3="1.5295"
                                 z3="-0.7568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.7268"
                                 y3="-1.4791"
                                 z3="2.2165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.2224"
                                 y3="0.2343"
                                 z3="1.2257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c1-17(15(19)20,14-10-6-3-7-11-14)18-16(21)22-12-13-8-4-2-5-9-13/h2-11,18-19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,22,15,20,21,13,14,18,19,10,11,16,17,7,9,12,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39OOO1O1NCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s3s6;s7;s7;s1s4s5;s10;s11;s13s14;s1;s16;s17;s17;s18;s19;s20s21;s8;s8;s8;s5;s10;s11;s13;s14;s15;s16;s16;s2;s18;s19;s20;s21;s22;/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">0.5253454 0.1305645 0.1201741</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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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9198 1.2261 1.7761</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8885</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.2311 -117.5646 -117.9973</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1606 1.3659 -2.4052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.3001 3.3664 2.9337 6.1606 1.3659 -2.4052</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">142.7022 16.7785 23.1645 -19.4666 -32.6675 -0.6042 -15.7439 14.6424 29.9462 -23.9560</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9353.6604 -1594.9875 -904.5432 439.0808 265.3551 20.6930 88.7919 -43.1607 33.7619 -1825.1359 -1609.1874 -363.8133 -70.8667 -62.6589 -39.2715</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>
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                                 id="a1"
                                 x3="1.543774"
                                 y3="0.173979"
                                 z3="-0.3586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.815317"
                                 y3="2.548564"
                                 z3="1.248953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.68094"
                                 y3="2.771011"
                                 z3="-0.111353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.026065"
                                 y3="-0.765911"
                                 z3="-1.901279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.610764"
                                 y3="0.859474"
                                 z3="-0.299222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.05116"
                                 y3="0.957454"
                                 z3="-0.60312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.857326"
                                 y3="-0.269471"
                                 z3="-0.069271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.288079"
                                 y3="1.18412"
                                 z3="-2.121658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.618262"
                                 y3="2.179947"
                                 z3="0.159135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.245957"
                                 y3="-1.23823"
                                 z3="0.761017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.231964"
                                 y3="-0.40837"
                                 z3="-0.390738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.266561"
                                 y3="0.020471"
                                 z3="-0.949974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.987454"
                                 y3="-2.340088"
                                 z3="1.242857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.972762"
                                 y3="-1.508046"
                                 z3="0.092698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.352742"
                                 y3="-2.482046"
                                 z3="0.909036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.617979"
                                 y3="-0.6640"
                                 z3="-0.984742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.904431"
                                 y3="-0.368042"
                                 z3="-0.253326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.677121"
                                 y3="0.772051"
                                 z3="-0.591352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.358979"
                                 y3="-1.223307"
                                 z3="0.78111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.87824"
                                 y3="1.055185"
                                 z3="0.094858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.561806"
                                 y3="-0.945067"
                                 z3="1.468859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.323793"
                                 y3="0.195982"
                                 z3="1.127095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.693123"
                                 y3="2.047629"
                                 z3="-2.466971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.973412"
                                 y3="0.287874"
                                 z3="-2.676155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.349573"
                                 y3="1.396656"
                                 z3="-2.317509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.250363"
                                 y3="1.40231"
                                 z3="0.488978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.189959"
                                 y3="-1.137279"
                                 z3="1.029313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.73338"
                                 y3="0.348356"
                                 z3="-1.002834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.4964"
                                 y3="-3.086634"
                                 z3="1.877011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.033439"
                                 y3="-1.601737"
                                 z3="-0.16544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.927113"
                                 y3="-3.337175"
                                 z3="1.282305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.671316"
                                 y3="-0.402115"
                                 z3="-2.056838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.322144"
                                 y3="-1.724793"
                                 z3="-0.902132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.239188"
                                 y3="3.301746"
                                 z3="1.740486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="4.332629"
                                 y3="1.438821"
                                 z3="-1.390951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.768258"
                                 y3="-2.107935"
                                 z3="1.048609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.467417"
                                 y3="1.938717"
                                 z3="-0.174992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.904195"
                                 y3="-1.615049"
                                 z3="2.26532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.257974"
                                 y3="0.412447"
                                 z3="1.657515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c1-17(15(19)20,14-10-6-3-7-11-14)18-16(21)22-12-13-8-4-2-5-9-13/h2-11,18-19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,22,15,20,21,13,14,18,19,10,11,16,17,7,9,12,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39OOO1O1NCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s3s6;s7;s7;s1s4s5;s10;s11;s13s14;s1;s16;s17;s17;s18;s19;s20s21;s8;s8;s8;s5;s10;s11;s13;s14;s15;s16;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.416602 0.000000 5.839807 2.319582 0.000000 2.359385 4.929543 5.427296 0.000000 2.261739 2.588594 3.621499 2.369391 0.000000 3.687435 2.453044 2.487370 2.995007 1.475363 0.000000 4.432837 3.280978 3.150340 3.452050 2.524764 1.562128 0.000000 4.337264 3.666909 2.915409 3.034213 2.498010 1.553533 2.578616 0.000000 4.649139 1.402962 1.245715 4.462717 2.446178 1.548265 2.471633 2.510519 0.000000 4.196420 3.842309 4.346748 3.531712 2.863272 2.592266 1.414795 3.765551 3.490674 0.000000 5.805111 4.155986 3.238849 4.532149 3.837824 2.581954 1.418542 3.051360 3.099319 2.441194 0.000000 1.415825 3.944711 4.883802 1.257465 1.377353 2.523901 3.258585 3.041893 3.770366 3.290071 4.553392 0.000000 5.423765 5.027212 5.332742 4.630866 4.273623 3.893335 2.454805 4.922309 4.662775 1.412826 2.819392 4.579231 0.000000 6.745229 5.269010 4.474457 5.432769 4.978532 3.885693 2.456699 4.399847 4.376000 2.820446 1.411304 5.556441 2.440616 0.000000 6.590165 5.644564 5.393247 5.478772 5.160237 4.406138 2.844089 5.185433 5.030403 2.451027 2.450333 5.572834 1.412657 1.414039 0.000000 1.499393 5.913043 7.227620 2.751081 3.635339 4.957379 5.565313 5.364469 6.067512 5.199547 6.880400 2.449260 6.260379 7.713147 7.448667 0.000000 2.424371 6.593857 8.210461 4.232703 4.679304 6.111331 6.764980 6.651846 7.014834 6.293918 8.137655 3.724293 7.322951 8.956780 8.602384 1.509146 0.000000 3.198394 6.978142 8.607173 5.070854 5.296669 6.730845 7.623990 7.143224 7.467798 7.334790 8.989184 4.488487 8.473219 9.939165 9.714872 2.541076 1.418140 0.000000 3.343161 7.250366 9.021716 5.116500 5.495765 6.910983 7.328575 7.642326 7.787867 6.604983 8.708711 4.614273 7.445165 9.361430 8.803117 2.542074 1.417092 2.442605 0.000000 4.446318 7.921675 9.714140 6.445844 6.503904 7.960660 8.836954 8.462762 8.570867 8.467945 10.227121 5.801142 9.562756 11.149637 10.855777 3.840630 2.458196 1.411997 2.823229 0.000000 4.553729 8.165522 10.086360 6.483391 6.669564 8.116029 8.585106 8.890778 8.854072 7.845263 9.983189 5.901070 8.665276 10.638979 10.048581 3.842561 2.458814 2.824115 1.413226 2.447246 0.000000 5.005632 8.473170 10.404769 7.053912 7.110744 8.585646 9.270431 9.257168 9.210505 8.696643 10.681435 6.405863 9.651133 11.471087 11.009441 4.351148 2.842006 2.448764 2.448383 1.415013 1.414008 0.000000 4.293401 3.751527 3.166013 3.345388 2.698583 2.188747 3.531754 1.104021 2.787440 4.639225 4.097364 3.201720 5.889837 5.472729 6.244114 5.304294 6.486008 6.762030 7.607693 8.054405 8.779577 8.978688 0.000000 4.213624 4.532348 3.957251 2.389310 2.798812 2.179875 2.808519 1.099882 3.469097 3.770600 3.287695 2.840543 4.826294 4.459593 5.117349 4.984758 6.391351 6.986445 7.371263 8.361562 8.687968 9.127802 1.794174 0.000000 5.410832 4.049750 2.620264 4.030492 3.444288 2.194972 2.841278 1.100135 2.698541 4.199752 2.783735 4.103713 5.174030 4.108666 5.144052 6.452460 7.745681 8.233927 8.711338 9.544037 9.961572 10.338323 1.786038 1.803287 0.000000 2.333690 2.083397 3.742005 3.238970 1.022653 2.152544 3.146864 3.318933 2.514053 3.320972 4.461570 2.060891 4.697398 5.561319 5.665173 3.829996 4.576841 5.083742 5.312742 6.151065 6.344418 6.714309 3.351959 3.772126 4.181089 0.000000 3.334516 3.744964 4.772927 3.194526 2.467285 2.791847 2.177175 4.064896 3.715003 1.094214 3.435352 2.716507 2.173324 3.914628 3.438904 4.333682 5.309398 6.379241 5.555152 7.459192 6.768787 7.631750 4.756134 4.046646 4.720802 2.761216 0.000000 6.312536 4.292616 2.787764 4.970021 4.213345 2.779402 2.184681 2.815984 3.029624 3.437398 1.094858 5.010960 3.913964 2.168807 3.436758 7.420760 8.699815 9.429017 9.398062 10.691633 10.666446 11.261478 3.778147 3.228170 2.177665 4.840844 4.346558 0.000000 5.652660 5.710848 6.298312 5.101378 4.885016 4.764865 3.443064 5.854237 5.541013 2.173651 3.915095 5.027912 1.095727 3.436289 2.179107 6.341582 7.273220 8.511267 7.188129 9.511326 8.347909 9.441067 6.773189 5.691409 6.198531 5.207873 2.495068 5.009665 0.000000 7.784898 6.084246 4.965692 6.358406 5.956581 4.753900 3.445558 5.061176 5.105870 3.916054 2.172601 6.552637 3.436057 1.095650 2.180409 8.740574 10.014539 10.978723 10.442294 12.207173 11.728250 12.554028 6.119907 5.134017 4.563430 6.549544 5.010234 2.488824 4.345937 0.000000 7.542755 6.657800 6.387891 6.424996 6.224464 5.501797 3.939744 6.244483 6.085305 3.444692 3.443864 6.575036 2.181287 2.182421 1.095662 8.319481 9.442991 10.613088 9.536830 11.724270 10.759851 11.793649 7.315181 6.126559 6.152759 6.705526 4.343945 4.340798 2.514918 2.516280 0.000000 2.118312 6.305920 7.362391 2.674678 3.931014 5.124793 5.876555 5.207298 6.289452 5.728784 7.101493 2.680779 6.831208 8.017201 7.903159 1.104906 2.185037 2.747647 3.402427 4.127696 4.591325 4.882186 5.021731 4.736363 6.289247 4.274732 4.997423 7.516892 7.027596 8.988283 8.803441 0.000000 2.122881 6.325135 7.541526 2.681367 3.955235 5.139032 5.444128 5.585981 6.385992 4.885730 6.704537 2.696972 5.759461 7.365617 6.957576 1.104366 2.182970 3.446263 2.689515 4.622563 4.089619 4.880608 5.727326 5.064562 6.626847 4.281560 4.050990 7.354489 5.726833 8.388899 7.741012 1.790180 0.000000 5.338529 0.994261 2.406166 5.910978 3.574475 3.320173 4.051038 4.404871 1.975551 4.644437 4.719982 4.927892 5.712953 5.772498 6.213749 6.837111 7.428775 7.724776 8.058059 8.581828 8.886209 9.129440 4.424216 5.353576 4.618403 3.021516 4.616449 4.740181 6.395014 6.486373 7.177056 7.228507 7.283906 0.000000 3.231608 6.782173 8.223710 4.864954 5.095552 6.450206 7.507367 6.665777 7.160092 7.421278 8.818435 4.328867 8.648741 9.872970 9.803001 2.743518 2.177682 1.096639 3.435909 2.178008 3.920754 3.442374 6.151272 6.537781 7.737992 4.953714 6.556901 9.139599 8.820145 10.872085 10.756359 2.567569 3.780139 7.514331 0.000000 3.483633 7.273199 8.979988 4.950443 5.458754 6.781625 6.966202 7.587321 7.743689 6.083574 8.304444 4.559202 6.762490 8.813573 8.130811 2.746381 2.177339 3.436542 1.096847 3.920075 2.178459 3.441649 7.710687 7.251244 8.618377 5.365102 5.052372 9.084032 6.394532 9.889561 8.784937 3.709030 2.458340 8.113739 4.341595 0.000000 5.233571 8.426340 10.182628 7.196256 7.161064 8.585588 9.583220 9.000980 9.095020 9.321587 10.955916 6.536886 10.474400 11.951130 11.738573 4.716779 3.449082 2.177068 3.918933 1.095708 3.440724 2.180180 8.476995 8.957047 10.062678 6.771791 8.339515 11.343387 10.479260 12.992548 12.640967 4.840580 5.579725 9.018419 2.507144 5.015780 0.000000 5.394335 8.829470 10.805596 7.254929 7.425956 8.839309 9.166523 9.705374 9.564009 8.296378 10.547627 6.692978 8.979562 11.092336 10.382483 4.718752 3.449299 3.919762 2.178080 3.441182 1.095654 2.179783 9.671041 9.491890 10.756621 7.080849 7.216855 11.300168 8.537349 12.182605 11.011324 5.532067 4.782874 9.527068 5.016400 2.507099 4.347597 0.000000 6.064129 9.330302 11.329235 8.145800 8.120695 9.595180 10.284264 10.295861 10.144418 9.687783 11.699904 7.472114 10.616835 12.479096 11.989455 5.447001 3.937858 3.442023 3.442085 2.181439 2.180693 1.095854 9.990362 10.198760 11.370555 7.662925 8.611844 12.283083 10.365305 13.566199 12.754481 5.957966 5.956678 9.927287 4.347900 4.347552 2.512481 2.512546 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5407698 0.1229299 0.1127519</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= 242 242 242 242 242 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="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= 13861 NPrTT= 71389 LenC2= 11565 LenP2D= 36297.</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= 254 RedAO= T EigKep= 9.47D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 241 242 242 242 242 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">-1011.90595291182</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.80143102871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.104521883103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17726682404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.375835795322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.24526724198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068000417945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36292914812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117661906134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36958206754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006652919428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37132061624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001738548699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37148022087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159604631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37149448333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014262458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37158318089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088697562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37158318691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37158357049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000383581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37158367937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37158370808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37158371146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37158371150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37158371157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37158371151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</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">-1012.37158371</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008943030791e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.801780786723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.061624717410e+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=532916089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215224 IEndB=      215224 NGot=   983040000 MDV=   458414472</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   458414472 LenY=   458349515</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=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.55312094e-01 4.82374178e-01 6.98777615e-01</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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009660873 0.019857436 0.023006644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032887091 0.003021013 0.011851197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031869599 0.009088598 -0.002768450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012537257 -0.030951035 -0.035917745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014648167 0.005225173 0.013205607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008564727 0.004789007 -0.009658158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010571158 0.039770195 -0.017073128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012319547 0.010270668 -0.010891402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596079 -0.019994081 -0.012666748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000568157 -0.012214946 0.021155356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016393639 -0.017109209 -0.013614531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015564751 0.023489712 0.020882485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001880005 -0.004427378 0.012609420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006215205 -0.007141459 -0.007144639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006093057 -0.011648105 0.001435673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017815789 -0.016135251 -0.011684312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022029185 -0.002784822 -0.008551953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005726483 0.009127692 -0.006947155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001255484 -0.008048119 0.009910661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007158013 0.009134237 -0.005251642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003219379 -0.006592685 0.010287627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011545631 0.002104355 0.005421631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003611780 0.003739921 0.002967102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003507716 -0.007050092 0.002477269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005292092 -0.000235330 0.000797649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002560318 0.003138082 0.003758881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004666636 0.005187087 0.003335493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003224818 0.006333592 -0.003523108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055562 -0.002906665 0.006098325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003132804 -0.003373892 -0.004650979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003030673 -0.005958991 0.001421924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002141157 0.000144003 -0.006266387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003694500 -0.005445081 -0.000685649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005845234 0.007331338 0.005681856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003684319 0.002327641 -0.005312161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005284827 -0.004114492 0.001093517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004195926 0.004480779 -0.002628307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002182242 -0.003470358 0.005232687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006162123 0.001041463 0.002605448</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039770195</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011440453</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">-1012.39340024907</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39342535125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025102176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39342536109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39342546467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39342551799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39342552444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39342552465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39342552466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39342552468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1012.39342552</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">1.007467705807e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.735149533682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.029152647752e+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=532916089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215224 IEndB=      215224 NGot=   983040000 MDV=   458414472</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   458414472 LenY=   458349515</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=  32385 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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-18.832821 -18.794555 -18.785478 -18.743861 -14.030256 -10.056152 -10.042163 -9.988645 -9.955129 -9.925498 -9.920753 -9.912812 -9.912255 -9.911950 -9.911901 -9.911442 -9.909272 -9.909052 -9.908843 -9.908273 -9.908095 -9.890134 -1.038101 -1.001135 -0.958297 -0.920711 -0.864785 -0.784251 -0.780769 -0.733712 -0.703360 -0.679826 -0.677779 -0.668512 -0.635500 -0.624255 -0.570404 -0.554260 -0.552000 -0.545790 -0.528319 -0.517496 -0.504831 -0.474450 -0.468128 -0.460553 -0.432688 -0.429272 -0.427650 -0.414519 -0.411256 -0.402170 -0.400040 -0.391352 -0.383517 -0.378835 -0.375912 -0.373570 -0.368032 -0.360099 -0.347488 -0.339833 -0.334633 -0.329399 -0.321774 -0.319054 -0.307394 -0.304367 -0.302084 -0.300083 -0.296444 -0.255039 -0.246894 -0.234952 -0.231242 -0.228255 -0.226875 -0.223904 -0.218398 -0.074587 -0.051074 -0.042956 -0.040329 -0.033740 -0.006975 0.016488 0.053633 0.081141 0.089064 0.092901 0.094887 0.097873 0.105567 0.111056 0.120349 0.126511 0.128315 0.133033 0.134437 0.139029 0.141951 0.149000 0.154346 0.162453 0.165102 0.167043 0.170440 0.183831 0.190067 0.193294 0.199219 0.210669 0.216884 0.218034 0.225220 0.235316 0.248046 0.253986 0.260153 0.262091 0.267283 0.268291 0.272375 0.283303 0.288528 0.294450 0.297422 0.306994 0.309879 0.319167 0.323044 0.331847 0.338463 0.349895 0.351301 0.352510 0.355164 0.363686 0.364788 0.367304 0.377822 0.379991 0.382001 0.391916 0.397007 0.401750 0.403895 0.407090 0.412130 0.415988 0.423971 0.427869 0.431092 0.443411 0.452714 0.459843 0.461922 0.472523 0.479301 0.486378 0.493809 0.500405 0.511866 0.519355 0.538574 0.554557 0.578416 0.585657 0.597346 0.603736 0.607306 0.621107 0.623098 0.630048 0.631709 0.646117 0.653317 0.665537 0.678979 0.691418 0.700840 0.722841 0.734159 0.736968 0.757954 0.773598 0.790120 0.814366 0.825117 0.840473 0.847858 0.862294 0.870546 0.879165 0.892117 0.913031 0.915200 0.919725 0.928990 0.936337 0.957158 0.964516 0.970819 0.983209 1.010375 1.013709 1.028339 1.044041 1.070546 1.092618 1.105655 1.126737 1.132885 1.146826 1.160884 1.198972 1.213072 1.222703 1.236855 1.264978 1.291766 1.304693 1.328108 1.365866 1.381109 1.477186 1.496331 1.533441 1.620899 1.700839 1.711162 1.763123 22.290859 22.316702 22.397284 22.440236 22.517084 22.547385 22.555782 22.560350 22.594522 22.609011 22.645782 22.655064 22.663046 22.675594 22.686418 22.772043 22.781001 31.529780 41.438856 41.523990 41.535050 41.562029</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.116037 29.116219 29.116626 29.117300 22.044465 15.956393 15.958570 15.959323 15.958081 15.954781 15.954953 15.956258 15.954793 15.956038 15.955972 15.955284 15.955850 15.954948 15.956375 15.954523 15.954549 15.955507 2.505967 2.406046 2.852130 2.760175 1.975681 1.505336 1.528357 1.616887 1.641782 1.606823 1.605961 1.644880 1.557531 1.718405 1.723249 1.584121 1.438768 1.598865 1.554244 1.559417 1.569386 1.097897 1.271460 1.580709 1.247461 1.679220 2.102812 1.466543 1.412925 1.510129 1.352172 1.804030 1.521120 1.197589 1.274815 1.590975 1.939733 1.646046 1.407909 1.214241 1.407047 1.161004 1.097245 1.678589 1.465004 1.384636 1.417434 1.816582 2.359267 2.349350 2.223152 1.553270 1.190702 1.175914 1.562933 1.793932 2.063147 2.163304 1.542465 1.383019 1.406174 1.649524 2.380412 1.619484 2.062366 1.635920 1.600788 1.288443 1.550391 1.594994 1.583117 1.571631 1.605202 1.143170 1.275280 1.433701 1.184197 1.575685 1.436899 1.343534 1.593975 1.459633 1.353595 1.443858 1.446063 1.636483 1.608423 1.601545 1.363007 1.583850 1.262462 0.996341 1.404312 1.610925 1.422934 1.238818 1.271283 1.414044 1.523084 1.490265 1.829927 1.323029 1.290527 1.399869 1.768957 1.400753 1.603629 1.697159 1.472418 1.470666 1.697377 1.817786 1.978271 1.775530 1.989034 1.737099 1.772513 1.640638 1.925093 1.764191 1.934122 1.589149 1.808839 1.692421 1.832269 2.036629 1.773394 2.049290 2.118973 2.076272 1.855357 2.359384 1.867405 2.142514 2.606728 1.950561 1.967960 2.048917 1.942286 2.170404 2.066706 2.330403 2.260384 2.063496 2.086694 2.491610 2.395623 2.237921 2.205521 2.735720 2.989088 2.596893 2.323467 2.218187 2.103507 2.083235 2.557712 2.155208 2.505374 2.762531 2.774701 2.473086 2.410719 2.715823 2.568181 2.512616 2.720868 2.757919 2.852579 2.729367 2.780741 2.888166 2.845539 2.915436 2.968556 2.950910 2.957770 2.889743 2.974735 2.931895 2.844654 2.998177 2.945189 2.840871 3.060931 3.010442 2.914785 2.731025 2.652615 2.709730 2.776847 2.665859 2.572049 2.739263 2.706603 2.617278 3.063936 2.871637 2.730243 2.754476 3.069107 3.102123 2.861223 3.212154 3.014770 3.662991 4.865411 5.069317 5.262173 5.335915 57.408166 57.407941 57.394513 57.398169 57.409510 57.406551 57.406312 57.408014 57.399085 57.400997 57.396108 57.389832 57.395109 57.391480 57.397794 57.381307 57.382884 80.072687 105.852715 105.847497 105.840527 105.841787</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.007467705807D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10916S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 01:46:31 2018</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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.265749 -0.419578 -0.196493 -0.260907 -0.449589 0.104892 0.508296 -0.814772 0.110800 -0.383037 -0.358128 0.279711 -0.247718 -0.262792 -0.243225 -0.423993 0.489302 -0.405574 -0.405682 -0.231947 -0.231707 -0.238352 0.235524 0.277957 0.248699 0.357882 0.245862 0.253897 0.228842 0.229885 0.232514 0.224904 0.228179 0.395640 0.242360 0.243451 0.232773 0.232794 0.235080</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="74">-10.05615 -10.04216 -9.98865 -9.95513 -9.92550 -9.92075 -9.91281 -9.91226 -9.91195 -9.91190 -9.91144 -9.90927 -9.90905 -9.90884 -9.90827 -9.90810 -9.89013 -1.03810 -1.00114 -0.95830 -0.92071 -0.86479 -0.78425 -0.78077 -0.73371 -0.70336 -0.67983 -0.67778 -0.66851 -0.63550 -0.62426 -0.57040 -0.55426 -0.55200 -0.54579 -0.52832 -0.51750 -0.50483 -0.47445 -0.46813 -0.46055 -0.43269 -0.42927 -0.42765 -0.41452 -0.41126 -0.40217 -0.40004 -0.39135 -0.38352 -0.37884 -0.37591 -0.37357 -0.36803 -0.36010 -0.34749 -0.33983 -0.33463 -0.32940 -0.32177 -0.31905 -0.30739 -0.30437 -0.30208 -0.30008 -0.29644 -0.25504 -0.24689 -0.23495 -0.23124 -0.22825 -0.22687 -0.22390 -0.21840</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.07459 -0.05107 -0.04296 -0.04033 -0.03374 -0.00698 0.01649 0.05363 0.08114 0.08906 0.09290 0.09489 0.09787 0.10557 0.11106 0.12035 0.12651 0.12832 0.13303 0.13444 0.13903 0.14195 0.14900 0.15435 0.16245 0.16510 0.16704 0.17044 0.18383 0.19007 0.19329 0.19922 0.21067 0.21688 0.21803 0.22522 0.23532 0.24805 0.25399 0.26015 0.26209 0.26728 0.26829 0.27237 0.28330 0.28853 0.29445 0.29742 0.30699 0.30988 0.31917 0.32304 0.33185 0.33846 0.34989 0.35130 0.35251 0.35516 0.36369 0.36479 0.36730 0.37782 0.37999 0.38200 0.39192 0.39701 0.40175 0.40390 0.40709 0.41213 0.41599 0.42397 0.42787 0.43109 0.44341 0.45271 0.45984 0.46192 0.47252 0.47930 0.48638 0.49381 0.50040 0.51187 0.51935 0.53857 0.55456 0.57842 0.58566 0.59735 0.60374 0.60731 0.62111 0.62310 0.63005 0.63171 0.64612 0.65332 0.66554 0.67898 0.69142 0.70084 0.72284 0.73416 0.73697 0.75795 0.77360 0.79012 0.81437 0.82512 0.84047 0.84786 0.86229 0.87055 0.87917 0.89212 0.91303 0.91520 0.91972 0.92899 0.93634 0.95716 0.96452 0.97082 0.98321 1.01038 1.01371 1.02834 1.04404 1.07055 1.09262 1.10566 1.12674 1.13288 1.14683 1.16088 1.19897 1.21307 1.22270 1.23685 1.26498 1.29177 1.30469 1.32811 1.36587 1.38111 1.47719 1.49633 1.53344 1.62090 1.70084 1.71116 1.76312 22.29086 22.31670 22.39728 22.44024 22.51708 22.54738 22.55578 22.56035 22.59452 22.60901 22.64578 22.65506 22.66305 22.67559 22.68642 22.77204 22.78100 31.52978 41.43886 41.52399 41.53505 41.56203</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13243 0.85927 0.95140 0.89843 0.97558 1.21834 1.21341 0.19723 0.42751 0.43338 1.13233 0.85942 0.95016 0.88687 1.20689 1.15296 1.09385 0.44180 0.38972 0.32791 1.13254 0.85912 0.97730 0.85826 1.04999 1.12765 1.19724 0.25458 0.34773 0.41372 1.13251 0.85919 0.97181 0.86072 1.27014 1.06991 1.04594 0.43203 0.33535 0.30009 1.15907 0.83117 0.81115 0.75589 0.94706 1.10607 1.08183 0.12684 0.33474 0.31637 1.17440 0.81383 0.73024 0.58677 0.77324 0.87166 0.90806 -0.00334 0.01460 0.02386 1.17442 0.81387 0.75393 0.41327 0.90361 0.84439 0.82698 -0.17287 -0.06524 0.06900 1.17422 0.81429 0.72453 0.72187 0.94175 0.95017 0.82699 0.20441 0.24023 0.11962 1.17469 0.81381 0.80724 0.26342 0.81296 0.82823 0.77514 0.10767 0.14492 0.11596 1.17438 0.81402 0.75193 0.56112 0.93731 0.86947 0.80822 0.19965 0.07743 0.17848 1.17437 0.81403 0.75227 0.55253 0.90633 0.89170 0.82015 0.06963 0.14488 0.22281 1.17451 0.81427 0.80043 0.14526 0.81756 0.82517 0.82798 0.08201 0.11688 0.12174 1.17441 0.81413 0.75501 0.52884 0.90757 0.88098 0.81632 0.00012 0.14667 0.21205 1.17441 0.81412 0.75463 0.53338 0.92924 0.86923 0.80702 0.15866 0.04677 0.15876 1.17442 0.81416 0.75608 0.53638 0.90912 0.88424 0.80820 0.03831 0.15045 0.16819 1.17440 0.81409 0.74379 0.70103 0.78468 0.88998 0.91975 0.05050 0.17689 0.16103 1.17438 0.81398 0.75641 0.39145 0.86784 0.87608 0.84586 -0.07619 -0.10148 -0.02362 1.17441 0.81405 0.75490 0.55005 0.87613 0.87176 0.85746 0.09658 0.15132 0.22554 1.17441 0.81405 0.75477 0.55081 0.88253 0.88355 0.83872 0.14318 0.21356 0.14663 1.17442 0.81416 0.75629 0.51615 0.87943 0.88276 0.84128 0.09579 0.16670 0.09773 1.17442 0.81415 0.75619 0.51696 0.87350 0.87541 0.85449 0.05916 0.10572 0.19453 1.17443 0.81417 0.75686 0.53042 0.89048 0.86408 0.84419 0.16766 0.05627 0.13389 0.50916 0.26833 0.50384 0.21356 0.51062 0.25315 0.47899 0.14921 0.51542 0.23817 0.51472 0.24237 0.51604 0.25710 0.51591 0.25739 0.51575 0.25410 0.51189 0.25662 0.51268 0.25673 0.46821 0.13822 0.51545 0.24869 0.51572 0.25097 0.51588 0.25642 0.51589 0.25605 0.51573 0.25400</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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.306976 -0.441913 -0.218133 -0.277671 -0.470194 0.106688 0.438653 -0.718061 0.155968 -0.372011 -0.348706 0.274188 -0.236115 -0.246229 -0.239552 -0.416143 0.475281 -0.372197 -0.402217 -0.224693 -0.224540 -0.232461 0.222509 0.282597 0.236227 0.371807 0.246410 0.242912 0.226862 0.226698 0.230150 0.231493 0.230592 0.393578 0.235860 0.233310 0.227704 0.228062 0.230263</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">5.14946231e-01 3.19718867e-01 9.58199501e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3089 0.8126 2.4355</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8819</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.5574 -119.4432 -126.8162</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9645 0.0016 -4.3908</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3815 1.4957 -5.8773 5.9645 0.0016 -4.3908</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.2790 -1.8800 27.6635 5.4850 -28.4577 31.6237 1.7381 13.5594 45.0995 -18.1175</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9547.4648 -1602.1501 -943.6292 435.8988 148.5919 5.0090 168.8056 -159.8705 133.0427 -1956.0343 -1797.4116 -374.1850 -33.2303 -156.0068 -76.2817</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">-1012.3934255</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.606E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.338E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.2575618,1.1120421,-4.3696039,4.4344304,0.0011644,-3.264463</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H17N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5149462 0.3197189 0.9581995</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="1.54377396"
                        y3="0.17397939"
                        z3="-0.35859982">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000029711 0.000019080 0.000004388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000038415 0.000004160 0.000055614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018038 -0.000010567 0.000001954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003667 -0.000010349 -0.000028478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000078515 0.000040042 -0.000080563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000024462 0.000044769 -0.000051897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000094509 -0.000025730 0.000005187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000028649 0.000013007 0.000103871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024729 -0.000021690 -0.000069995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025464 -0.000011887 0.000023314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000031432 0.000011006 0.000011497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012045 0.000009516 0.000046423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011853 0.000001571 -0.000011637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001093 -0.000010586 0.000012590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013824 0.000004951 -0.000004787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000019340 -0.000010684 -0.000004567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015037 0.000011028 -0.000010178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000001 0.000001414 0.000001621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005209 -0.000010539 0.000003062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001500 0.000000777 -0.000001106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000568 -0.000004594 0.000000247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001956 0.000003519 0.000003635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005971 -0.000007120 0.000000669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006585 -0.000016524 -0.000005163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001441 0.000004729 -0.000007831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002885 -0.000008268 0.000027872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000021451 -0.000004361 -0.000006380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016777 -0.000005568 -0.000018584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007711 -0.000001375 0.000004780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000985 -0.000005440 -0.000001649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001212 -0.000002463 -0.000005231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004097 -0.000001989 0.000002416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002444 -0.000004078 0.000001661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002036 0.000002038 -0.000010020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000824 0.000002602 0.000002650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002919 0.000002237 0.000001480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000552 -0.000000171 0.000001334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000858 -0.000000745 0.000001415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000036 -0.000001718 0.000000391</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.81531734"
                        y3="2.54856379"
                        z3="1.24895259"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.68094048"
                        y3="2.7710108"
                        z3="-0.11135256"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.02606453"
                        y3="-0.76591089"
                        z3="-1.90127921"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.6107639"
                        y3="0.85947365"
                        z3="-0.2992219"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.05116017"
                        y3="0.95745392"
                        z3="-0.60311982"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.85732608"
                        y3="-0.26947104"
                        z3="-0.06927108"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2880795"
                        y3="1.18412038"
                        z3="-2.12165777"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.61826165"
                        y3="2.17994656"
                        z3="0.15913476"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24595714"
                        y3="-1.23823039"
                        z3="0.76101706"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.2319638"
                        y3="-0.40836986"
                        z3="-0.39073773"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.26656104"
                        y3="0.02047131"
                        z3="-0.94997356"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.98745398"
                        y3="-2.34008802"
                        z3="1.24285668"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.97276189"
                        y3="-1.50804613"
                        z3="0.09269813"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.35274242"
                        y3="-2.48204602"
                        z3="0.90903609"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.61797868"
                        y3="-0.66400016"
                        z3="-0.98474247"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.90443122"
                        y3="-0.36804197"
                        z3="-0.25332648"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.67712068"
                        y3="0.772051"
                        z3="-0.59135195"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.35897867"
                        y3="-1.22330657"
                        z3="0.78111017"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.87823976"
                        y3="1.05518515"
                        z3="0.09485793"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.56180566"
                        y3="-0.94506661"
                        z3="1.46885856"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.32379271"
                        y3="0.19598206"
                        z3="1.12709545"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.69312292"
                        y3="2.04762946"
                        z3="-2.46697072"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.97341223"
                        y3="0.28787363"
                        z3="-2.67615473"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3495728"
                        y3="1.39665586"
                        z3="-2.31750881"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.25036271"
                        y3="1.40230994"
                        z3="0.48897843"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.18995919"
                        y3="-1.13727927"
                        z3="1.0293125"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.73338044"
                        y3="0.34835589"
                        z3="-1.00283416"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.49640004"
                        y3="-3.08663405"
                        z3="1.87701117"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.03343882"
                        y3="-1.6017368"
                        z3="-0.16543961"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.92711282"
                        y3="-3.33717462"
                        z3="1.2823051"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.67131601"
                        y3="-0.40211491"
                        z3="-2.05683768"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.32214386"
                        y3="-1.72479336"
                        z3="-0.90213237"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.23918847"
                        y3="3.30174628"
                        z3="1.74048606"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3326291"
                        y3="1.43882141"
                        z3="-1.39095119"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.76825799"
                        y3="-2.10793457"
                        z3="1.04860922"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.46741666"
                        y3="1.93871712"
                        z3="-0.17499173"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.9041946"
                        y3="-1.61504933"
                        z3="2.26532037"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.25797364"
                        y3="0.41244697"
                        z3="1.65751508"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.1861999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17NO4/c1-17(15(19)20,14-10-6-3-7-11-14)18-16(21)22-12-13-8-4-2-5-9-13/h2-11,18-19H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,22,15,20,21,13,14,18,19,10,11,16,17,7,9,12,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39OOO1O1NCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s3s6;s7;s7;s1s4s5;s10;s11;s13s14;s1;s16;s17;s17;s18;s19;s20s21;s8;s8;s8;s5;s10;s11;s13;s14;s15;s16;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226564</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H17NO4)]</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="1.54377"
                        y3="0.17398"
                        z3="-0.3586"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.81532"
                        y3="2.54856"
                        z3="1.24895"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.68094"
                        y3="2.77101"
                        z3="-0.11135"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.02607"
                        y3="-0.76591"
                        z3="-1.90128"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.61076"
                        y3="0.85947"
                        z3="-0.29922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.05116"
                        y3="0.95745"
                        z3="-0.60312"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.85733"
                        y3="-0.26947"
                        z3="-0.06927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.28808"
                        y3="1.18412"
                        z3="-2.12166"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.61826"
                        y3="2.17995"
                        z3="0.15914"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24596"
                        y3="-1.23823"
                        z3="0.76102"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.23196"
                        y3="-0.40837"
                        z3="-0.39074"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.26656"
                        y3="0.02047"
                        z3="-0.94997"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.98745"
                        y3="-2.34009"
                        z3="1.24286"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.97276"
                        y3="-1.50805"
                        z3="0.0927"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.35274"
                        y3="-2.48205"
                        z3="0.90904"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.61798"
                        y3="-0.6640"
                        z3="-0.98474"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.90443"
                        y3="-0.36804"
                        z3="-0.25333"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.67712"
                        y3="0.77205"
                        z3="-0.59135"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.35898"
                        y3="-1.22331"
                        z3="0.78111"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.87824"
                        y3="1.05519"
                        z3="0.09486"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.56181"
                        y3="-0.94507"
                        z3="1.46886"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.32379"
                        y3="0.19598"
                        z3="1.12709"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.69312"
                        y3="2.04763"
                        z3="-2.46697"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.97341"
                        y3="0.28787"
                        z3="-2.67616"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.34957"
                        y3="1.39666"
                        z3="-2.31751"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.25036"
                        y3="1.40231"
                        z3="0.48898"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.18996"
                        y3="-1.13728"
                        z3="1.02931"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.73338"
                        y3="0.34836"
                        z3="-1.00283"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4964"
                        y3="-3.08663"
                        z3="1.87701"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.03344"
                        y3="-1.60174"
                        z3="-0.16544"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.92711"
                        y3="-3.33718"
                        z3="1.28231"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.67132"
                        y3="-0.40212"
                        z3="-2.05684"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.32214"
                        y3="-1.72479"
                        z3="-0.90213"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.23919"
                        y3="3.30175"
                        z3="1.74049"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.33263"
                        y3="1.43882"
                        z3="-1.39095"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.76826"
                        y3="-2.10793"
                        z3="1.04861"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.46742"
                        y3="1.93872"
                        z3="-0.17499"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.9042"
                        y3="-1.61505"
                        z3="2.26532"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.25797"
                        y3="0.41245"
                        z3="1.65752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C17H17NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.1861999999998</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/C17H17NO4/c1-17(15(19)20,14-10-6-3-7-11-14)18-16(21)22-12-13-8-4-2-5-9-13/h2-11,18-19H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,22,15,20,21,13,14,18,19,10,11,16,17,7,9,12,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39OOO1O1NCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s3s6;s7;s7;s1s4s5;s10;s11;s13s14;s1;s16;s17;s17;s18;s19;s20s21;s8;s8;s8;s5;s10;s11;s13;s14;s15;s16;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14676.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=000226564-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226564</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000284 0.000049 0.078056 0.027719</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">-1.226849e-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">1686.1357272612</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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="1.543774"
                                 y3="0.173979"
                                 z3="-0.3586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.815317"
                                 y3="2.548564"
                                 z3="1.248953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.68094"
                                 y3="2.771011"
                                 z3="-0.111353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.026065"
                                 y3="-0.765911"
                                 z3="-1.901279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.610764"
                                 y3="0.859474"
                                 z3="-0.299222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.05116"
                                 y3="0.957454"
                                 z3="-0.60312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.857326"
                                 y3="-0.269471"
                                 z3="-0.069271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.288079"
                                 y3="1.18412"
                                 z3="-2.121658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.618262"
                                 y3="2.179947"
                                 z3="0.159135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.245957"
                                 y3="-1.23823"
                                 z3="0.761017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.231964"
                                 y3="-0.40837"
                                 z3="-0.390738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.266561"
                                 y3="0.020471"
                                 z3="-0.949974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.987454"
                                 y3="-2.340088"
                                 z3="1.242857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.972762"
                                 y3="-1.508046"
                                 z3="0.092698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.352742"
                                 y3="-2.482046"
                                 z3="0.909036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.617979"
                                 y3="-0.6640"
                                 z3="-0.984742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.904431"
                                 y3="-0.368042"
                                 z3="-0.253326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.677121"
                                 y3="0.772051"
                                 z3="-0.591352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.358979"
                                 y3="-1.223307"
                                 z3="0.78111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.87824"
                                 y3="1.055185"
                                 z3="0.094858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.561806"
                                 y3="-0.945067"
                                 z3="1.468859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.323793"
                                 y3="0.195982"
                                 z3="1.127095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.693123"
                                 y3="2.047629"
                                 z3="-2.466971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.973412"
                                 y3="0.287874"
                                 z3="-2.676155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.349573"
                                 y3="1.396656"
                                 z3="-2.317509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.250363"
                                 y3="1.40231"
                                 z3="0.488978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.189959"
                                 y3="-1.137279"
                                 z3="1.029313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.73338"
                                 y3="0.348356"
                                 z3="-1.002834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.4964"
                                 y3="-3.086634"
                                 z3="1.877011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.033439"
                                 y3="-1.601737"
                                 z3="-0.16544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.927113"
                                 y3="-3.337175"
                                 z3="1.282305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.671316"
                                 y3="-0.402115"
                                 z3="-2.056838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.322144"
                                 y3="-1.724793"
                                 z3="-0.902132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.239188"
                                 y3="3.301746"
                                 z3="1.740486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.332629"
                                 y3="1.438821"
                                 z3="-1.390951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.768258"
                                 y3="-2.107935"
                                 z3="1.048609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.467417"
                                 y3="1.938717"
                                 z3="-0.174992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.904195"
                                 y3="-1.615049"
                                 z3="2.26532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.257974"
                                 y3="0.412447"
                                 z3="1.657515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c1-17(15(19)20,14-10-6-3-7-11-14)18-16(21)22-12-13-8-4-2-5-9-13/h2-11,18-19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,22,15,20,21,13,14,18,19,10,11,16,17,7,9,12,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39OOO1O1NCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s3s6;s7;s7;s1s4s5;s10;s11;s13s14;s1;s16;s17;s17;s18;s19;s20s21;s8;s8;s8;s5;s10;s11;s13;s14;s15;s16;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.416602 0.000000 5.839807 2.319583 0.000000 2.359384 4.929543 5.427296 0.000000 2.261739 2.588594 3.621498 2.369391 0.000000 3.687435 2.453045 2.487369 2.995007 1.475363 0.000000 4.432837 3.280978 3.150340 3.452050 2.524764 1.562128 0.000000 4.337264 3.666910 2.915409 3.034213 2.498010 1.553533 2.578616 0.000000 4.649140 1.402962 1.245715 4.462718 2.446178 1.548266 2.471633 2.510520 0.000000 4.196420 3.842309 4.346748 3.531712 2.863272 2.592266 1.414795 3.765550 3.490674 0.000000 5.805111 4.155987 3.238850 4.532150 3.837824 2.581954 1.418543 3.051360 3.099319 2.441195 0.000000 1.415825 3.944712 4.883802 1.257464 1.377354 2.523901 3.258585 3.041892 3.770366 3.290071 4.553392 0.000000 5.423765 5.027212 5.332742 4.630866 4.273624 3.893335 2.454805 4.922309 4.662775 1.412826 2.819392 4.579231 0.000000 6.745229 5.269010 4.474457 5.432769 4.978532 3.885693 2.456699 4.399847 4.376000 2.820446 1.411304 5.556441 2.440616 0.000000 6.590165 5.644564 5.393248 5.478772 5.160237 4.406138 2.844089 5.185433 5.030403 2.451026 2.450333 5.572833 1.412657 1.414040 0.000000 1.499393 5.913043 7.227620 2.751081 3.635339 4.957379 5.565313 5.364469 6.067513 5.199547 6.880400 2.449260 6.260379 7.713147 7.448667 0.000000 2.424370 6.593857 8.210461 4.232703 4.679304 6.111330 6.764980 6.651846 7.014834 6.293917 8.137655 3.724293 7.322951 8.956779 8.602384 1.509145 0.000000 3.198394 6.978142 8.607173 5.070854 5.296670 6.730845 7.623990 7.143224 7.467799 7.334790 8.989184 4.488488 8.473219 9.939165 9.714872 2.541075 1.418141 0.000000 3.343161 7.250367 9.021716 5.116499 5.495766 6.910984 7.328575 7.642326 7.787868 6.604983 8.708711 4.614274 7.445165 9.361430 8.803117 2.542074 1.417092 2.442605 0.000000 4.446318 7.921675 9.714139 6.445844 6.503905 7.960660 8.836955 8.462762 8.570867 8.467945 10.227122 5.801142 9.562756 11.149637 10.855776 3.840630 2.458196 1.411997 2.823229 0.000000 4.553729 8.165523 10.086360 6.483391 6.669565 8.116029 8.585107 8.890779 8.854073 7.845263 9.983190 5.901071 8.665276 10.638980 10.048580 3.842561 2.458815 2.824116 1.413226 2.447247 0.000000 5.005632 8.473170 10.404769 7.053911 7.110744 8.585646 9.270431 9.257168 9.210505 8.696643 10.681435 6.405863 9.651133 11.471087 11.009441 4.351147 2.842006 2.448764 2.448383 1.415013 1.414008 0.000000 4.293401 3.751527 3.166012 3.345388 2.698583 2.188747 3.531754 1.104021 2.787440 4.639224 4.097364 3.201720 5.889837 5.472729 6.244113 5.304294 6.486008 6.762030 7.607693 8.054406 8.779578 8.978689 0.000000 4.213624 4.532349 3.957250 2.389310 2.798812 2.179875 2.808519 1.099881 3.469098 3.770600 3.287696 2.840543 4.826295 4.459594 5.117349 4.984758 6.391351 6.986445 7.371263 8.361562 8.687968 9.127802 1.794173 0.000000 5.410833 4.049751 2.620263 4.030493 3.444288 2.194973 2.841278 1.100136 2.698541 4.199752 2.783735 4.103713 5.174031 4.108666 5.144052 6.452461 7.745682 8.233928 8.711339 9.544037 9.961572 10.338323 1.786038 1.803287 0.000000 2.333691 2.083397 3.742005 3.238969 1.022653 2.152544 3.146863 3.318933 2.514053 3.320972 4.461570 2.060891 4.697398 5.561318 5.665173 3.829997 4.576841 5.083743 5.312743 6.151065 6.344419 6.714309 3.351959 3.772126 4.181089 0.000000 3.334516 3.744964 4.772927 3.194526 2.467285 2.791847 2.177175 4.064896 3.715003 1.094215 3.435353 2.716507 2.173324 3.914628 3.438904 4.333682 5.309397 6.379242 5.555152 7.459192 6.768787 7.631750 4.756134 4.046647 4.720803 2.761216 0.000000 6.312536 4.292616 2.787764 4.970021 4.213345 2.779402 2.184680 2.815984 3.029624 3.437397 1.094858 5.010959 3.913964 2.168807 3.436758 7.420759 8.699814 9.429017 9.398062 10.691633 10.666446 11.261478 3.778146 3.228170 2.177665 4.840843 4.346558 0.000000 5.652660 5.710848 6.298312 5.101378 4.885016 4.764865 3.443064 5.854237 5.541013 2.173652 3.915095 5.027912 1.095726 3.436289 2.179107 6.341582 7.273219 8.511267 7.188130 9.511326 8.347909 9.441067 6.773189 5.691409 6.198531 5.207873 2.495068 5.009665 0.000000 7.784898 6.084247 4.965693 6.358406 5.956581 4.753900 3.445559 5.061177 5.105871 3.916054 2.172601 6.552637 3.436057 1.095650 2.180409 8.740574 10.014539 10.978723 10.442295 12.207174 11.728250 12.554028 6.119907 5.134018 4.563431 6.549544 5.010235 2.488824 4.345937 0.000000 7.542755 6.657801 6.387892 6.424996 6.224465 5.501797 3.939744 6.244483 6.085305 3.444693 3.443865 6.575037 2.181288 2.182421 1.095663 8.319482 9.442991 10.613088 9.536831 11.724270 10.759852 11.793650 7.315181 6.126560 6.152759 6.705526 4.343946 4.340798 2.514918 2.516281 0.000000 2.118312 6.305921 7.362391 2.674677 3.931014 5.124793 5.876555 5.207297 6.289453 5.728784 7.101493 2.680779 6.831208 8.017201 7.903158 1.104907 2.185038 2.747648 3.402427 4.127697 4.591325 4.882186 5.021731 4.736363 6.289247 4.274732 4.997423 7.516891 7.027596 8.988283 8.803441 0.000000 2.122881 6.325135 7.541525 2.681367 3.955235 5.139032 5.444128 5.585980 6.385992 4.885730 6.704538 2.696972 5.759461 7.365617 6.957576 1.104366 2.182969 3.446263 2.689515 4.622563 4.089619 4.880608 5.727326 5.064562 6.626848 4.281560 4.050990 7.354489 5.726833 8.388899 7.741012 1.790180 0.000000 5.338529 0.994261 2.406166 5.910978 3.574474 3.320173 4.051038 4.404871 1.975551 4.644436 4.719982 4.927892 5.712953 5.772498 6.213748 6.837111 7.428774 7.724775 8.058059 8.581828 8.886209 9.129439 4.424216 5.353576 4.618403 3.021515 4.616448 4.740180 6.395013 6.486373 7.177057 7.228506 7.283905 0.000000 3.231607 6.782172 8.223709 4.864953 5.095552 6.450206 7.507367 6.665777 7.160092 7.421278 8.818435 4.328867 8.648741 9.872970 9.803000 2.743517 2.177682 1.096638 3.435909 2.178008 3.920754 3.442374 6.151273 6.537781 7.737992 4.953714 6.556901 9.139599 8.820145 10.872085 10.756359 2.567569 3.780139 7.514331 0.000000 3.483633 7.273199 8.979988 4.950442 5.458754 6.781625 6.966202 7.587321 7.743690 6.083574 8.304444 4.559203 6.762490 8.813573 8.130811 2.746381 2.177339 3.436542 1.096847 3.920076 2.178460 3.441650 7.710687 7.251244 8.618377 5.365102 5.052372 9.084032 6.394532 9.889561 8.784937 3.709030 2.458340 8.113738 4.341595 0.000000 5.233572 8.426341 10.182628 7.196256 7.161065 8.585588 9.583220 9.000980 9.095020 9.321587 10.955917 6.536886 10.474400 11.951131 11.738573 4.716779 3.449083 2.177068 3.918933 1.095709 3.440725 2.180180 8.476995 8.957047 10.062679 6.771791 8.339515 11.343387 10.479260 12.992548 12.640968 4.840581 5.579725 9.018419 2.507144 5.015780 0.000000 5.394335 8.829470 10.805596 7.254929 7.425957 8.839310 9.166523 9.705374 9.564010 8.296379 10.547627 6.692978 8.979562 11.092337 10.382483 4.718751 3.449299 3.919762 2.178080 3.441181 1.095653 2.179783 9.671041 9.491890 10.756622 7.080850 7.216855 11.300168 8.537350 12.182606 11.011325 5.532067 4.782874 9.527067 5.016399 2.507100 4.347596 0.000000 6.064130 9.330302 11.329235 8.145800 8.120695 9.595180 10.284264 10.295861 10.144419 9.687783 11.699904 7.472115 10.616835 12.479096 11.989455 5.447000 3.937858 3.442023 3.442085 2.181439 2.180693 1.095854 9.990362 10.198760 11.370556 7.662926 8.611844 12.283083 10.365306 13.566199 12.754481 5.957966 5.956677 9.927287 4.347900 4.347552 2.512481 2.512545 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H17NO4</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="1.544708"
                                 y3="-0.192476"
                                 z3="0.317914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.757935"
                                 y3="-2.051246"
                                 z3="-1.950102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.669419"
                                 y3="-2.594209"
                                 z3="-0.753489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.02489"
                                 y3="0.339479"
                                 z3="1.997223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.606778"
                                 y3="-0.820834"
                                 z3="0.015029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.056831"
                                 y3="-0.979497"
                                 z3="0.236091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.843629"
                                 y3="0.349985"
                                 z3="0.004425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.346033"
                                 y3="-1.581517"
                                 z3="1.638731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.597815"
                                 y3="-1.96361"
                                 z3="-0.829734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.203622"
                                 y3="1.491949"
                                 z3="-0.532189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.228474"
                                 y3="0.415401"
                                 z3="0.304741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.247934"
                                 y3="-0.182236"
                                 z3="0.886099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.927633"
                                 y3="2.68668"
                                 z3="-0.743151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.951732"
                                 y3="1.60842"
                                 z3="0.091706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.303557"
                                 y3="2.751838"
                                 z3="-0.429805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.59703"
                                 y3="0.449573"
                                 z3="1.171476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.907807"
                                 y3="0.336956"
                                 z3="0.432083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.667933"
                                 y3="-0.858589"
                                 z3="0.495355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.398076"
                                 y3="1.422318"
                                 z3="-0.335886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.891874"
                                 y3="-0.969482"
                                 z3="-0.19992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.62378"
                                 y3="1.316534"
                                 z3="-1.03135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.37308"
                                 y3="0.119214"
                                 z3="-0.965063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.763676"
                                 y3="-2.509749"
                                 z3="1.773297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.050305"
                                 y3="-0.858013"
                                 z3="2.412569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.413731"
                                 y3="-1.827059"
                                 z3="1.738877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.219644"
                                 y3="-1.149408"
                                 z3="-0.872656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.139046"
                                 y3="1.45267"
                                 z3="-0.782068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.750989"
                                 y3="-0.467158"
                                 z3="0.68786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.414717"
                                 y3="3.565078"
                                 z3="-1.150521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.020637"
                                 y3="1.643294"
                                 z3="0.329768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.864381"
                                 y3="3.678862"
                                 z3="-0.592838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.613283"
                                 y3="-0.075997"
                                 z3="2.143243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.304642"
                                 y3="1.499314"
                                 z3="1.350855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.164916"
                                 y3="-2.651329"
                                 z3="-2.630412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.295822"
                                 y3="-1.703097"
                                 z3="1.087771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.817279"
                                 y3="2.351214"
                                 z3="-0.389729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.471048"
                                 y3="-1.8979"
                                 z3="-0.143577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.993681"
                                 y3="2.163372"
                                 z3="-1.619987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.324899"
                                 y3="0.035756"
                                 z3="-1.501692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c1-17(15(19)20,14-10-6-3-7-11-14)18-16(21)22-12-13-8-4-2-5-9-13/h2-11,18-19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,22,15,20,21,13,14,18,19,10,11,16,17,7,9,12,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39OOO1O1NCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s3s6;s7;s7;s1s4s5;s10;s11;s13s14;s1;s16;s17;s17;s18;s19;s20s21;s8;s8;s8;s5;s10;s11;s13;s14;s15;s16;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5407698 0.1229299 0.1127519</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= 13861 NPrTT= 71389 LenC2= 11565 LenP2D= 36297.</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= 254 RedAO= T EigKep= 9.47D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 242 242 242 242 242 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">-1011.94959617696</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.78549609665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.164100080312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.19321025132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.407714154671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.23490890767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041698656345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37669240113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141783493460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39138058910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014688187972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39299259243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001612003334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39322610502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233512585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39327179298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045687965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39332846631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056673327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39332818711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000279202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39332879983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000612723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39332885831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39332889072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39332889410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39332889426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39332889429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.39332889431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1012.39332889</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.007468196012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.735150348966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.029153096798e+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=532916509.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215644 IEndB=      215644 NGot=   939524096 MDV=   414898148</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898148 LenY=   414833191</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=  32385 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= 939523448 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=532712528.</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= 32385 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= 1.38D-14 1.00D-09 XBig12= 3.90D+02 6.73D+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= 1.38D-14 1.00D-09 XBig12= 1.45D+02 3.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.75D-01 5.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.59D-04 7.39D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.60D-08 1.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.93D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 8.20D-16 1.76D-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 575 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 198.33 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">256.224 -10.320 199.042 -28.655 -15.488 139.710</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">422.336 -10.190 383.566 -80.726 -39.449 257.953</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">PT3465.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 02:06:50 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.83282 -18.79455 -18.78547 -18.74386 -14.03025 -10.05615 -10.04216 -9.98864 -9.95512 -9.92550 -9.92074 -9.91280 -9.91224 -9.91193 -9.91189 -9.91143 -9.90927 -9.90905 -9.90884 -9.90827 -9.90809 -9.89014 -1.03810 -1.00113 -0.95829 -0.92071 -0.86478 -0.78423 -0.78076 -0.73371 -0.70336 -0.67983 -0.67778 -0.66851 -0.63550 -0.62425 -0.57040 -0.55426 -0.55200 -0.54579 -0.52831 -0.51750 -0.50483 -0.47445 -0.46810 -0.46053 -0.43269 -0.42927 -0.42765 -0.41451 -0.41125 -0.40217 -0.40004 -0.39135 -0.38352 -0.37884 -0.37591 -0.37358 -0.36803 -0.36010 -0.34749 -0.33983 -0.33463 -0.32939 -0.32177 -0.31905 -0.30739 -0.30436 -0.30208 -0.30008 -0.29644 -0.25504 -0.24689 -0.23495 -0.23124 -0.22826 -0.22687 -0.22390 -0.21839</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.07459 -0.05107 -0.04296 -0.04033 -0.03374 -0.00697 0.01649 0.05364 0.08114 0.08908 0.09295 0.09489 0.09787 0.10557 0.11105 0.12035 0.12652 0.12832 0.13304 0.13444 0.13904 0.14195 0.14900 0.15435 0.16245 0.16510 0.16704 0.17044 0.18383 0.19008 0.19330 0.19922 0.21068 0.21688 0.21804 0.22522 0.23532 0.24804 0.25398 0.26015 0.26210 0.26731 0.26833 0.27239 0.28331 0.28855 0.29446 0.29747 0.30700 0.30988 0.31918 0.32305 0.33183 0.33846 0.34987 0.35128 0.35252 0.35517 0.36369 0.36480 0.36732 0.37788 0.38004 0.38202 0.39191 0.39716 0.40176 0.40391 0.40713 0.41214 0.41600 0.42398 0.42790 0.43111 0.44341 0.45271 0.45988 0.46193 0.47251 0.47931 0.48638 0.49383 0.50043 0.51187 0.51937 0.53862 0.55458 0.57839 0.58566 0.59733 0.60375 0.60731 0.62110 0.62310 0.63006 0.63171 0.64610 0.65326 0.66549 0.67898 0.69143 0.70083 0.72285 0.73415 0.73697 0.75799 0.77362 0.79012 0.81436 0.82514 0.84047 0.84787 0.86229 0.87056 0.87916 0.89213 0.91305 0.91521 0.91972 0.92899 0.93634 0.95717 0.96452 0.97083 0.98322 1.01038 1.01371 1.02833 1.04402 1.07054 1.09267 1.10565 1.12674 1.13290 1.14684 1.16089 1.19899 1.21308 1.22271 1.23688 1.26498 1.29176 1.30469 1.32814 1.36588 1.38111 1.47719 1.49633 1.53344 1.62090 1.70083 1.71116 1.76312 22.29086 22.31672 22.39729 22.44024 22.51710 22.54740 22.55578 22.56035 22.59453 22.60902 22.64579 22.65507 22.66306 22.67560 22.68642 22.77206 22.78100 31.52978 41.43886 41.52400 41.53505 41.56203</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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.306970 -0.441943 -0.218132 -0.277700 -0.470310 0.106657 0.438702 -0.718069 0.156041 -0.371937 -0.348801 0.274312 -0.236165 -0.246207 -0.239534 -0.416214 0.475337 -0.372118 -0.402300 -0.224749 -0.224448 -0.232482 0.222510 0.282604 0.236241 0.371817 0.246359 0.242917 0.226885 0.226693 0.230147 0.231514 0.230589 0.393582 0.235844 0.233342 0.227717 0.228012 0.230253</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.306970 -0.048360 -0.218132 -0.277700 -0.098493 0.106657 0.438702 0.023286 0.156041 -0.125578 -0.105884 0.274312 -0.009280 -0.019514 -0.009387 0.045889 0.475337 -0.136274 -0.168958 0.002968 0.003565 -0.002229</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">5.47597442e-01 -7.10316619e-02 -9.90153463e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.56224093e+02 -1.03200076e+01 1.99042022e+02 -2.86545984e+01 -1.54875862e+01 1.39709991e+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">-17.8271 -13.0292 -2.9565 -0.0005 -0.0003 0.0001 3.7560 9.9983 16.4489</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">-17.2371 -9.9663 16.2073 42.4168 43.7454 55.3247 74.7552 97.0347 115.3274 126.4737 185.1685 205.7181 212.3511 227.4687 246.0350 283.9219 310.6741 320.1347 343.2765 352.0401 389.0733 402.0485 403.0855 469.5293 491.8220 500.4754 555.7735 567.3412 605.4277 611.1488 616.4044 617.0824 635.0512 684.3349 699.4462 701.0550 704.1695 707.9172 728.7003 762.8427 771.0353 822.2888 842.2348 850.9218 853.3819 893.8721 918.2526 929.9263 933.1704 953.9263 976.6812 978.4742 990.5808 991.0012 996.6346 996.7237 998.8421 1023.9916 1025.9940 1026.9652 1078.7090 1085.4109 1088.3491 1126.5056 1163.4442 1172.9305 1175.1208 1186.9765 1192.4116 1193.7237 1196.2598 1223.0774 1227.9679 1291.6857 1319.3103 1324.6322 1352.4021 1380.6945 1385.8071 1388.6530 1434.4976 1440.1310 1460.8372 1472.9624 1477.2477 1481.2840 1486.7472 1489.4590 1592.9028 1596.3094 1608.0327 1617.3671 1666.9415 1667.7828 3010.7794 3011.9580 3073.3827 3111.5913 3121.8907 3124.4803 3126.2752 3136.0999 3136.5121 3141.9651 3148.8308 3150.7726 3159.4734 3165.0008 3169.2340 3531.4982 3541.9107</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.1985 4.0688 4.1473 5.4298 5.2911 8.4356 9.8736 5.9422 5.7549 5.7842 4.5278 3.3099 4.3871 1.4115 3.7472 4.3933 3.9171 2.3918 4.5846 4.5927 6.7860 2.7969 2.8222 4.1927 3.4567 3.2958 4.6025 3.1216 2.4150 2.1387 6.0686 5.7628 1.1793 6.0625 2.4248 2.2279 7.4330 2.7311 2.7131 2.0756 2.3625 3.6714 3.1871 1.2661 1.2475 3.3401 2.1375 1.6468 2.1230 1.6486 1.3928 1.4066 5.7806 6.1200 1.4040 1.4093 3.3151 2.6391 2.3732 2.3869 1.8764 1.7107 1.5138 2.0929 2.8035 1.0540 1.0979 1.1478 1.2968 1.8211 1.2443 3.2112 2.3587 2.4121 1.3433 1.2766 1.3918 6.5425 8.5878 1.2373 2.2189 2.1883 1.0975 1.3886 1.3474 1.5474 2.0405 1.3584 6.1308 6.1494 6.0593 6.2014 9.4811 9.5245 1.0576 1.0368 1.1076 1.0978 1.0852 1.0881 1.0847 1.0887 1.0920 1.1013 1.0964 1.0927 1.0950 1.1017 1.1005 1.0646 1.0769</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0007 0.0002 0.0006 0.0058 0.0060 0.0152 0.0325 0.0330 0.0451 0.0545 0.0915 0.0825 0.1166 0.0430 0.1336 0.2087 0.2228 0.1444 0.3183 0.3354 0.6052 0.2664 0.2702 0.5446 0.4926 0.4864 0.8376 0.5920 0.5216 0.4707 1.3585 1.2929 0.2802 1.6728 0.6989 0.6451 2.1715 0.8064 0.8488 0.7117 0.8275 1.4626 1.3320 0.5401 0.5353 1.5724 1.0619 0.8390 1.0892 0.8839 0.7828 0.7934 3.3420 3.5412 0.8216 0.8249 1.9487 1.6304 1.4719 1.4832 1.2864 1.1874 1.0565 1.5648 2.2359 0.8544 0.8933 0.9528 1.0863 1.5290 1.0492 2.8302 2.0955 2.3711 1.3776 1.3198 1.4998 7.3483 9.7171 1.4058 2.6903 2.6740 1.3800 1.7750 1.7325 2.0004 2.6575 1.7756 9.1653 9.2324 9.2312 9.5578 15.5220 15.6088 5.6485 5.5416 6.1643 6.2625 6.2318 6.2584 6.2464 6.3088 6.3297 6.4059 6.4051 6.3911 6.4399 6.5021 6.5125 7.8224 7.9599</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0472 0.0382 0.0925 0.6028 0.0967 6.5750 0.3528 0.3084 1.2108 2.5159 1.6284 2.3156 6.7000 0.2053 0.2124 13.1357 1.7283 1.1095 2.7540 0.0148 0.9658 0.0631 0.0734 4.4463 13.5721 15.6481 15.0839 57.3340 65.1708 60.0372 2.0697 4.0840 87.8325 7.3439 94.3681 4.2646 8.9489 67.2960 5.4183 84.0652 17.5683 8.4425 8.2374 0.6352 0.0498 21.2276 23.6271 2.4769 37.9647 2.3100 0.1020 0.8111 16.3906 3.7847 41.3573 41.9676 362.1391 122.9333 20.1372 66.1477 12.6140 8.7281 7.5730 99.1985 55.1265 0.0051 1.3028 6.4087 13.9796 41.4301 27.1235 219.1909 8.3106 51.3405 2.1011 0.5141 31.4756 3.7032 0.5335 41.1795 13.1785 9.1917 60.3640 217.8344 48.3755 155.0706 12.2564 75.6308 1.7993 0.7672 3.7517 0.1370 216.5289 193.9650 23.6581 17.2099 13.5859 24.6657 5.0858 1.5897 0.1007 8.0640 15.6722 0.9784 40.0530 22.1384 26.8217 21.3054 13.5742 28.1840 93.9265</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000226564</scalar>
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                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
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                  <bond atomRefs2="a14 a30" order="S"/>
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                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
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                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17NO4/c1-17(15(19)20,14-10-6-3-7-11-14)18-16(21)22-12-13-8-4-2-5-9-13/h2-11,18-19H,12H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
