<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282793</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.1552"
                        y3="-1.86063"
                        z3="1.40275"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.41023"
                        y3="1.4079"
                        z3="-1.97288"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.5820"
                        y3="2.86057"
                        z3="0.8640"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.24331"
                        y3="0.70004"
                        z3="2.49349"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.97192"
                        y3="2.14489"
                        z3="-1.17283"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.53622"
                        y3="-2.60059"
                        z3="-2.09831"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.74923"
                        y3="-1.84031"
                        z3="-0.37691"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.09265"
                        y3="0.50699"
                        z3="0.38723"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.12942"
                        y3="-0.69034"
                        z3="-0.92742"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.47229"
                        y3="0.76613"
                        z3="0.82956"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.40457"
                        y3="-0.44252"
                        z3="0.63938"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.50003"
                        y3="-0.93498"
                        z3="-0.80546"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.03173"
                        y3="0.51051"
                        z3="1.31043"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.00222"
                        y3="1.95615"
                        z3="0.02029"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.31051"
                        y3="0.24704"
                        z3="0.71171"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.76739"
                        y3="0.95937"
                        z3="-0.40221"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.1341"
                        y3="-0.70884"
                        z3="1.32367"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.71684"
                        y3="-1.78814"
                        z3="-1.00062"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.91532"
                        y3="-0.28013"
                        z3="-0.35838"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.39388"
                        y3="-0.94888"
                        z3="0.78903"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.03816"
                        y3="0.69167"
                        z3="-0.90958"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.9417"
                        y3="0.25053"
                        z3="-1.73367"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.45684"
                        y3="1.04601"
                        z3="1.93246"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.42021"
                        y3="-0.18194"
                        z3="1.02059"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.05423"
                        y3="-1.26847"
                        z3="1.29655"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.54831"
                        y3="-0.07921"
                        z3="-1.5266"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.58808"
                        y3="-1.49993"
                        z3="-1.10102"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.95395"
                        y3="0.29258"
                        z3="-0.59741"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.14422"
                        y3="1.72844"
                        z3="-0.8671"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.79066"
                        y3="-1.24183"
                        z3="2.21639"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.71105"
                        y3="-1.28049"
                        z3="-0.32762"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.95596"
                        y3="3.65607"
                        z3="0.39176"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.52054"
                        y3="0.33218"
                        z3="-2.75342"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.0154"
                        y3="1.26264"
                        z3="-1.30257"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.96433"
                        y3="-0.14883"
                        z3="-1.84273"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.32674"
                        y3="-3.17425"
                        z3="-2.28786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
               </bondArray>
               <formula concise="C13H14F2N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.1463063999998</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/C13H14F2N2O5/c1-16-11-7(14)4-6(5-8(11)15)12(20)17-9(13(21)22)2-3-10(18)19/h4-5,9,16-18,21H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,11,12,16,17,15,21,20,10,18,19,13,14,2,1,9,8,6,7,4,3,5/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:36FFOO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s4s8;s3s5s10;s13;s15;s15;s6s7s12;s9;s1s17s19;s2s16s19;s9;s10;s11;s11;s12;s12;s8;s16;s17;s9;s3;s22;s22;s22;s6;/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-21074.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=000282793.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282793</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 15 15 16 16 17 17 19 19 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">20 21 14 32 13 14 18 36 18 10 13 28 19 22 31 11 14 23 12 24 25 18 26 27 15 16 17 21 29 20 30 20 21 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.337 1.3349 1.366 0.9978 1.2167 1.2083 1.3775 0.995 1.2073 1.4718 1.4064 1.0172 1.4022 1.4816 1.0229 1.5382 1.5336 1.138 1.5294 1.1157 1.1121 1.4989 1.1201 1.1127 1.4931 1.3989 1.4023 1.3943 1.0936 1.3894 1.095 1.4268 1.4204 1.1063 1.1026 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">14 18 10 10 13 19 19 22 8 8 8 11 11 14 10 10 10 12 12 24 11 11 11 18 18 26 4 4 8 3 3 5 13 13 16 15 15 21 15 15 20 6 6 7 9 9 20 1 1 17 2 2 16 9 9 9 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">32 36 13 28 28 22 31 31 11 14 23 14 23 23 12 24 25 24 25 25 18 26 27 26 27 27 8 15 15 5 10 10 16 17 17 21 29 29 20 30 30 7 12 12 20 21 21 17 19 19 16 19 19 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">113.2404 112.8105 120.6247 117.1189 122.2139 120.6484 115.0338 111.9459 113.118 107.5745 108.7752 109.575 108.7415 108.9822 114.0554 109.0245 108.6368 109.948 109.8016 104.9706 110.913 111.4004 111.2995 108.4244 109.9838 104.608 120.4977 125.0094 114.4858 121.1376 109.542 129.3156 121.5354 118.245 120.1833 119.3186 120.6965 119.9804 118.8388 120.223 120.9311 119.8874 109.4522 130.6577 120.377 125.2656 114.0203 117.2242 118.7301 124.0448 116.1601 120.2678 123.5719 109.8622 114.0054 109.3967 108.5484 106.7661 107.9976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">32 32 36 36 13 13 13 28 28 28 10 10 28 28 22 22 31 31 19 19 19 31 31 31 8 8 8 14 14 14 23 23 23 8 8 11 11 23 23 10 10 10 24 24 24 25 25 25 11 11 26 26 27 27 4 4 8 8 13 13 17 17 13 13 16 16 15 15 29 29 15 15 30 30 9 9 21 21 9 9 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">14 14 18 18 10 10 10 10 10 10 13 13 13 13 19 19 19 19 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">5 10 7 12 11 14 23 11 14 23 4 15 4 15 20 21 20 21 33 34 35 33 34 35 12 24 25 12 24 25 12 24 25 3 5 3 5 3 5 18 26 27 18 26 27 18 26 27 6 7 6 7 6 7 16 17 16 17 21 29 21 29 20 30 20 30 2 19 2 19 1 19 1 19 1 17 1 17 2 16 2 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">0.0997 179.3753 -0.9163 178.5518 115.4685 -123.3773 -5.4697 -62.2125 58.9418 176.8493 -1.5628 179.3534 175.9975 -3.0863 155.9687 -31.1097 16.8394 -170.2389 79.2922 -42.7895 -163.8126 -140.4401 97.4782 -23.545 58.2335 -178.46 -64.5904 -61.7833 61.5232 175.3928 179.1907 -57.5027 56.3668 131.8201 -48.9813 -104.8308 74.3678 14.0465 -166.7549 161.703 40.829 -75.5005 38.8986 -81.9754 161.6951 -76.1104 163.0156 46.6861 157.8182 -22.7897 -79.5651 99.827 34.2636 -146.3443 130.3159 -47.4944 -50.648 131.5418 -178.8955 0.3295 -1.1271 178.0979 179.0139 -0.0283 1.173 -177.8693 179.9811 -0.1535 0.7505 -179.3842 -179.5975 0.0504 -0.5622 179.0857 -7.8974 172.4596 178.4267 -1.2163 7.8084 -172.0516 -178.8753 1.2646</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10337 LenP2D= 32497.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 3.75D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 24 out of a maximum of 187</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00046 0.00102 0.00233 0.00256 0.00323 0.00427 0.00716 0.00936 0.01195 0.01431 0.01625 0.01711 0.01761 0.01850 0.01970 0.01988 0.02004 0.02086 0.02089 0.02150 0.02159 0.02177 0.03584 0.03690 0.04253 0.04548 0.04681 0.04857 0.04967 0.05277 0.05586 0.06511 0.06994 0.07409 0.08412 0.09592 0.12210 0.13102 0.15486 0.15571 0.15836 0.15928 0.16002 0.16025 0.16033 0.16046 0.16328 0.17727 0.18138 0.21606 0.22057 0.22366 0.23096 0.23310 0.23553 0.23842 0.24780 0.25000 0.25008 0.25046 0.25124 0.25166 0.25287 0.26261 0.26556 0.28448 0.29655 0.29868 0.30440 0.31416 0.31719 0.32077 0.32320 0.32443 0.32610 0.32897 0.33332 0.33344 0.34244 0.34295 0.34352 0.35899 0.37960 0.39998 0.40824 0.42841 0.43939 0.44079 0.44633 0.44941 0.45523 0.47319 0.48027 0.48592 0.48658 0.49960 0.52321 0.52753 0.58163 0.93170 0.98559 1.01085</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.65897590D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00125503 0.00000086</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000066 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">2.68226 2.67750 2.62589 1.88125 2.41109 2.36935 2.65507 1.88190 2.36122 2.77248 2.62236 1.93470 2.60824 2.77635 1.92753 2.94701 2.88051 2.09430 2.90647 2.08549 2.08406 2.86425 2.09375 2.09159 2.82900 2.68281 2.68562 2.64289 2.06836 2.62096 2.06665 2.70375 2.69318 2.08688 2.08716 2.08324 1.91801 1.90422 2.10010 2.02978 2.13391 2.21570 2.00733 2.06011 1.97955 1.87317 1.90292 1.95065 1.85891 1.89713 1.96989 1.89413 1.86893 1.92896 1.92565 1.87274 1.95932 1.95735 1.93448 1.87592 1.88428 1.84718 2.10881 2.12741 2.04696 2.14338 1.94959 2.19014 2.17168 2.04425 2.06720 2.09622 2.14301 2.04358 2.07988 2.08211 2.12120 2.12825 1.93299 2.22194 2.08700 2.21908 1.97709 2.09159 2.00703 2.18457 2.05191 2.06991 2.16134 1.95400 1.95233 1.88601 1.88581 1.89217 1.89180 0.01108 3.14011 0.00552 -3.13830 1.34739 -2.77255 -0.72059 -1.99977 0.16347 2.21543 -0.02296 3.11683 -2.94641 0.19338 3.12567 -0.02159 -0.00488 3.13105 1.07601 -1.04360 -3.12466 -2.07693 2.08665 0.00559 1.03455 -3.10434 -1.08787 -1.08586 1.05843 3.07490 3.12776 -1.01113 1.00534 3.04048 -0.11408 -1.06193 2.06670 0.98474 -2.16982 -3.09937 1.06958 -0.99068 1.05907 -1.05516 -3.11542 -1.00933 -3.12356 1.09937 -3.14063 -0.00141 -0.98025 2.15897 1.00517 -2.13880 -2.98237 0.14811 0.16103 -2.99167 3.13852 0.02727 0.00817 -3.10307 3.14036 -0.00476 -0.01166 3.12641 -3.13130 0.00251 -0.01836 3.11545 -3.13666 0.00499 0.00853 -3.13300 0.00025 -3.14140 -3.13642 0.00511 -0.01137 3.13808 3.12487 -0.00887</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">-0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="177">-0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00001 -0.00001 -0.00002 0.00000 0.00014 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00006 -0.00001 0.00005 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00005 -0.00009 0.00000 0.00010 0.00000 -0.00001 -0.00001 -0.00008 0.00005 0.00007 -0.00008 -0.00007 0.00012 -0.00003 -0.00002 -0.00008 0.00008 0.00000 0.00006 -0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00001 -0.00009 -0.00001 0.00010 -0.00001 0.00000 0.00001 0.00010 -0.00007 -0.00003 0.00001 0.00006 -0.00006 0.00003 -0.00009 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00006 0.00003 -0.00014 -0.00004 -0.00015 0.00005 0.00003 -0.00009 0.00012 -0.00001 -0.00006 -0.00007 -0.00012 -0.00094 -0.00110 0.00008 -0.00008 0.00132 0.00132 0.00132 0.00027 0.00027 0.00027 -0.00006 0.00000 0.00002 -0.00001 0.00006 0.00007 -0.00007 0.00000 0.00001 -0.00011 -0.00018 -0.00023 -0.00029 -0.00028 -0.00035 0.00002 0.00003 0.00005 0.00001 0.00002 0.00004 -0.00012 -0.00010 -0.00008 -0.00010 -0.00028 -0.00012 -0.00029 -0.00009 -0.00026 -0.00123 -0.00126 -0.00117 -0.00121 -0.00011 -0.00034 -0.00007 -0.00030 0.00007 0.00014 0.00004 0.00010 0.00004 0.00004 0.00026 0.00026 0.00001 0.00003 -0.00006 -0.00004 -0.00018 -0.00019 -0.00004 -0.00005 0.00017 0.00017 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">-0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 -0.00004 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 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00003 -0.00003 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00001 0.00009 -0.00020 -0.00022 -0.00020 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00025 -0.00024 -0.00015 -0.00014 0.00004 0.00005 0.00025 0.00026 0.00025 0.00006 0.00007 0.00006 0.00015 0.00013 0.00013 0.00017 0.00014 0.00014 0.00017 0.00015 0.00014 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00050 0.00060 0.00056 0.00067 0.00053 0.00064 -0.00010 0.00000 -0.00011 0.00000 -0.00001 0.00008 -0.00011 -0.00003 0.00001 -0.00005 0.00010 0.00005 0.00011 0.00006 0.00003 -0.00002 -0.00013 -0.00004 -0.00008 0.00002 0.00008 -0.00001 0.00007 -0.00002 -0.00006 0.00000 -0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">-0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00019 -0.00008 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00005 0.00001 0.00000 -0.00005 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00006 -0.00004 0.00015 -0.00001 0.00000 0.00000 -0.00006 0.00004 0.00008 -0.00010 -0.00008 0.00013 -0.00005 -0.00001 -0.00009 0.00007 0.00003 0.00006 -0.00002 0.00004 -0.00005 0.00002 0.00003 -0.00002 -0.00009 -0.00003 0.00012 -0.00002 0.00000 0.00002 0.00014 -0.00010 -0.00004 0.00001 0.00011 -0.00011 0.00004 -0.00011 0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00011 0.00002 -0.00004 -0.00024 -0.00038 -0.00015 0.00005 -0.00009 0.00014 -0.00003 -0.00008 -0.00031 -0.00036 -0.00109 -0.00124 0.00012 -0.00003 0.00157 0.00158 0.00157 0.00033 0.00034 0.00033 0.00009 0.00014 0.00015 0.00015 0.00020 0.00021 0.00010 0.00014 0.00015 -0.00010 -0.00020 -0.00021 -0.00031 -0.00029 -0.00038 0.00005 0.00001 0.00004 0.00005 0.00001 0.00004 -0.00008 -0.00012 -0.00009 0.00039 0.00032 0.00044 0.00038 0.00044 0.00038 -0.00133 -0.00126 -0.00128 -0.00121 -0.00011 -0.00026 -0.00018 -0.00033 0.00008 0.00009 0.00014 0.00015 0.00015 0.00010 0.00029 0.00024 -0.00012 -0.00001 -0.00014 -0.00003 -0.00010 -0.00020 0.00004 -0.00007 0.00012 0.00017 -0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">2.68224 2.67749 2.62593 1.88125 2.41110 2.36932 2.65505 1.88190 2.36121 2.77246 2.62238 1.93469 2.60823 2.77633 1.92753 2.94720 2.88043 2.09429 2.90645 2.08547 2.08405 2.86426 2.09374 2.09159 2.82895 2.68280 2.68567 2.64290 2.06836 2.62091 2.06665 2.70378 2.69317 2.08689 2.08715 2.08324 1.91800 1.90424 2.10004 2.02975 2.13406 2.21569 2.00733 2.06011 1.97950 1.87321 1.90300 1.95055 1.85883 1.89727 1.96984 1.89412 1.86883 1.92903 1.92568 1.87279 1.95930 1.95739 1.93443 1.87594 1.88431 1.84715 2.10872 2.12738 2.04708 2.14336 1.94960 2.19015 2.17182 2.04415 2.06717 2.09623 2.14311 2.04347 2.07991 2.08199 2.12128 2.12825 1.93299 2.22193 2.08700 2.21909 1.97708 2.09162 2.00701 2.18455 2.05189 2.06992 2.16135 1.95401 1.95234 1.88601 1.88579 1.89217 1.89180 0.01106 3.14000 0.00554 -3.13834 1.34715 -2.77292 -0.72074 -1.99972 0.16339 2.21557 -0.02299 3.11676 -2.94673 0.19302 3.12458 -0.02283 -0.00476 3.13102 1.07757 -1.04203 -3.12309 -2.07660 2.08699 0.00592 1.03464 -3.10421 -1.08773 -1.08571 1.05863 3.07511 3.12786 -1.01099 1.00549 3.04037 -0.11428 -1.06214 2.06639 0.98445 -2.17020 -3.09932 1.06959 -0.99064 1.05912 -1.05515 -3.11538 -1.00941 -3.12368 1.09928 -3.14024 -0.00109 -0.97981 2.15934 1.00562 -2.13842 -2.98370 0.14684 0.15975 -2.99289 3.13840 0.02701 0.00799 -3.10340 3.14043 -0.00467 -0.01152 3.12656 -3.13114 0.00261 -0.01807 3.11569 -3.13679 0.00498 0.00839 -3.13303 0.00016 3.14158 -3.13639 0.00504 -0.01125 3.13825 3.12484 -0.00884</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">0.000039 0.000007 0.005300 0.001255</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">-3.230296e-08</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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 15 15 16 16 17 17 19 19 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">20 21 14 32 13 14 18 36 18 10 13 28 19 22 31 11 14 23 12 24 25 18 26 27 15 16 17 21 29 20 30 20 21 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4194 1.4169 1.3896 0.9955 1.2759 1.2538 1.405 0.9959 1.2495 1.4671 1.3877 1.0238 1.3802 1.4692 1.02 1.5595 1.5243 1.1083 1.538 1.1036 1.1028 1.5157 1.108 1.1068 1.497 1.4197 1.4212 1.3986 1.0945 1.387 1.0936 1.4308 1.4252 1.1043 1.1045 1.1024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">14 18 10 10 13 19 19 22 8 8 8 11 11 14 10 10 10 12 12 24 11 11 11 18 18 26 4 4 8 3 3 5 13 13 16 15 15 21 15 15 20 6 6 7 9 9 20 1 1 17 2 2 16 9 9 9 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">32 36 13 28 28 22 31 31 11 14 23 14 23 23 12 24 25 24 25 25 18 26 27 26 27 27 8 15 15 5 10 10 16 17 17 21 29 29 20 30 30 7 12 12 20 21 21 17 19 19 16 19 19 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">109.8941 109.1039 120.3268 116.2981 122.2642 126.9501 115.0116 118.0355 113.4201 107.3245 109.0295 111.7642 106.5076 108.6978 112.8664 108.5257 107.0815 110.5215 110.3313 107.2999 112.261 112.1479 110.8376 107.4824 107.9614 105.8354 120.826 121.8918 117.2821 122.8064 111.7036 125.4857 124.4279 117.1271 118.442 120.1045 122.7854 117.0886 119.1681 119.2959 121.5356 121.94 110.7523 127.3075 119.5766 127.1438 113.279 119.8392 114.9943 125.1665 117.5656 118.5974 123.8356 111.9558 111.8603 108.0602 108.0491 108.4136 108.3924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">32 32 36 36 13 13 13 28 28 28 10 10 28 28 22 22 31 31 19 19 19 31 31 31 8 8 8 14 14 14 23 23 23 8 8 11 11 23 23 10 10 10 24 24 24 25 25 25 11 11 26 26 27 27 4 4 8 8 13 13 17 17 13 13 16 16 15 15 29 29 15 15 30 30 9 9 21 21 9 9 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 3 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">14 14 18 18 10 10 10 10 10 10 13 13 13 13 19 19 19 19 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">5 10 7 12 11 14 23 11 14 23 4 15 4 15 20 21 20 21 33 34 35 33 34 35 12 24 25 12 24 25 12 24 25 3 5 3 5 3 5 18 26 27 18 26 27 18 26 27 6 7 6 7 6 7 16 17 16 17 21 29 21 29 20 30 20 30 2 19 2 19 1 19 1 19 1 17 1 17 2 16 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">0.6347 179.9149 0.3165 -179.8111 77.1999 -158.8552 -41.2866 -114.5785 9.3664 126.935 -1.3157 178.5815 -168.8171 11.0801 179.0875 -1.2369 -0.2795 179.3961 61.6506 -59.7941 -179.03 -118.9993 119.556 0.3201 59.2755 -177.8658 -62.3304 -62.2153 60.6434 176.1788 179.2077 -57.9337 57.6017 174.2064 -6.5366 -60.8441 118.4129 56.4217 -124.3213 -177.5808 61.2827 -56.7616 60.6801 -60.4564 -178.5007 -57.8301 -178.9666 62.9891 -179.9446 -0.0808 -56.1642 123.6997 57.5922 -122.544 -170.8774 8.4858 9.2266 -171.4102 179.8237 1.5626 0.4682 -177.7929 179.9291 -0.2725 -0.6683 179.1302 -179.41 0.1441 -1.052 178.5021 -179.7177 0.2861 0.4886 -179.5077 0.0146 180.011 -179.7039 0.2925 -0.6512 179.799 179.0416</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="-4.155197"
                                 y3="-1.860632"
                                 z3="1.40275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.410234"
                                 y3="1.407896"
                                 z3="-1.972881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.582001"
                                 y3="2.860569"
                                 z3="0.864001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.243306"
                                 y3="0.700042"
                                 z3="2.493493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.971915"
                                 y3="2.144889"
                                 z3="-1.17283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.536221"
                                 y3="-2.600585"
                                 z3="-2.09831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.74923"
                                 y3="-1.840309"
                                 z3="-0.376908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.092652"
                                 y3="0.50699"
                                 z3="0.387233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.129418"
                                 y3="-0.690344"
                                 z3="-0.927421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.472285"
                                 y3="0.766126"
                                 z3="0.829555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.404571"
                                 y3="-0.442519"
                                 z3="0.639379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.500033"
                                 y3="-0.934976"
                                 z3="-0.805462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.031725"
                                 y3="0.510506"
                                 z3="1.310432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.002216"
                                 y3="1.956148"
                                 z3="0.020288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.310509"
                                 y3="0.247037"
                                 z3="0.71171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.767389"
                                 y3="0.959373"
                                 z3="-0.402208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.1341"
                                 y3="-0.708844"
                                 z3="1.323666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.716836"
                                 y3="-1.788136"
                                 z3="-1.000621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.915319"
                                 y3="-0.280132"
                                 z3="-0.358379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.393881"
                                 y3="-0.94888"
                                 z3="0.789028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.038159"
                                 y3="0.691674"
                                 z3="-0.90958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.941697"
                                 y3="0.250531"
                                 z3="-1.733669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.456844"
                                 y3="1.046009"
                                 z3="1.932461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.420208"
                                 y3="-0.181944"
                                 z3="1.02059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.054231"
                                 y3="-1.268467"
                                 z3="1.296552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.548305"
                                 y3="-0.079209"
                                 z3="-1.526604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.588078"
                                 y3="-1.499931"
                                 z3="-1.101019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.953946"
                                 y3="0.292583"
                                 z3="-0.597409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.144217"
                                 y3="1.728442"
                                 z3="-0.867096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.790661"
                                 y3="-1.24183"
                                 z3="2.216391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.711048"
                                 y3="-1.280485"
                                 z3="-0.327618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.955956"
                                 y3="3.656066"
                                 z3="0.391763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.52054"
                                 y3="0.332178"
                                 z3="-2.753424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.015396"
                                 y3="1.26264"
                                 z3="-1.302569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.964332"
                                 y3="-0.148826"
                                 z3="-1.842726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.326742"
                                 y3="-3.174251"
                                 z3="-2.287858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                        </bondArray>
                        <formula concise="C13H14F2N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.1463063999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F2N2O5/c1-16-11-7(14)4-6(5-8(11)15)12(20)17-9(13(21)22)2-3-10(18)19/h4-5,9,16-18,21H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,11,12,16,17,15,21,20,10,18,19,13,14,2,1,9,8,6,7,4,3,5/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:36FFOO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s4s8;s3s5s10;s13;s15;s15;s6s7s12;s9;s1s17s19;s2s16s19;s9;s10;s11;s11;s12;s12;s8;s16;s17;s9;s3;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.757429 0.000000 9.079880 7.684368 0.000000 5.205151 5.813597 4.297674 0.000000 8.571671 6.474185 2.243453 4.793205 0.000000 9.399239 8.901112 6.285700 7.099853 5.081642 0.000000 10.063065 9.848540 5.323062 6.708784 4.922273 2.238892 0.000000 5.846095 5.163115 3.458829 2.279252 2.940772 5.262425 5.270431 0.000000 2.783591 2.907093 9.576377 6.519355 8.586639 9.921924 10.953103 6.471173 0.000000 7.152058 6.547484 2.370516 2.782338 2.481968 4.915991 4.357456 1.471797 7.936886 0.000000 7.729416 7.529243 3.315468 3.838851 3.188412 3.665081 2.912745 2.511994 8.680164 1.538228 0.000000 8.020947 7.389432 4.147287 4.915553 3.146337 2.349339 2.462148 3.049143 8.633779 2.573576 1.529442 0.000000 4.812602 4.840716 4.280953 1.216686 4.181210 6.448945 6.408066 1.406369 5.752167 2.500583 3.568565 4.312260 0.000000 8.228461 6.737419 1.366009 3.912305 1.208334 5.254088 4.702865 2.425107 8.603810 1.533588 2.509734 3.047668 3.546571 0.000000 3.607223 3.600482 5.548909 2.407136 5.049009 7.084449 7.441910 2.438861 4.260223 3.820062 4.765784 5.180761 1.493143 4.690279 0.000000 4.112412 2.316706 5.816683 3.534859 4.945736 7.435426 8.021123 3.001283 3.781621 4.419210 5.458880 5.612210 2.524169 4.890930 1.398919 0.000000 2.327596 4.120234 6.754688 3.000919 6.359849 7.731868 8.143651 3.573106 3.746954 4.861940 5.587133 6.027253 2.485516 5.931502 1.402320 2.428182 0.000000 9.192084 8.786875 5.135672 6.197768 4.306169 1.377540 1.207302 4.508708 9.907534 3.861581 2.494459 1.498859 5.707450 4.242857 6.588087 7.067678 7.314541 0.000000 2.378465 2.389805 8.219977 5.136933 7.346976 8.935345 9.789689 5.123990 1.402184 6.580830 7.389363 7.457624 4.357659 7.279878 2.864966 2.480302 2.487129 8.786390 0.000000 1.336992 3.630813 7.948613 4.342036 7.344634 8.599498 9.260158 4.733918 2.454613 6.111857 6.818926 7.075920 3.759847 7.066838 2.403463 2.775959 1.389426 8.348109 1.426767 0.000000 3.620623 1.334924 7.188617 4.727472 6.188871 8.344057 9.160398 4.333524 2.506722 5.778852 6.722681 6.738307 3.792817 6.240968 2.410614 1.394254 2.786783 8.142340 1.420436 2.388143 0.000000 4.181592 2.793747 10.210828 7.505013 9.129929 10.865017 11.953668 7.351603 1.481580 8.810848 9.667699 9.561028 6.709390 9.272490 5.237155 4.438479 4.976494 10.876481 2.505840 3.780734 3.050289 0.000000 7.242116 7.057284 2.387512 2.309589 3.334017 5.819671 4.950134 2.130561 8.291274 1.137969 2.187684 3.536774 2.560251 2.186822 4.039992 4.827249 4.952465 4.662930 6.900077 6.286335 6.196597 9.198303 0.000000 8.746520 8.532543 3.159746 4.515955 3.510384 3.948521 2.543516 3.456646 9.759538 2.174795 1.115679 2.179047 4.452222 2.753678 5.755046 6.450838 6.582434 2.598679 8.449391 7.855049 7.753451 10.730426 2.488810 0.000000 7.234486 7.722786 4.185042 3.634418 4.213742 3.936486 3.223428 2.797660 8.500141 2.167099 1.112117 2.174493 3.507204 3.468385 4.657225 5.576475 5.218495 2.882935 7.231198 6.475945 6.769519 9.613340 2.473469 1.767082 0.000000 8.431994 7.129650 3.789251 5.262265 2.324649 2.767700 3.044231 3.168065 8.719827 2.724683 2.200940 1.120140 4.556629 2.614147 5.359530 5.531683 6.388287 2.136014 7.557169 7.369696 6.660067 9.497986 3.797701 2.694247 3.103007 0.000000 7.202133 6.722749 4.884992 4.822692 3.665679 2.449753 3.260840 2.911859 7.761785 2.979184 2.194030 1.112740 4.048690 3.656955 4.640783 5.050406 5.366925 2.150524 6.658348 6.297600 6.041053 8.730488 3.962453 3.097582 2.453410 1.766808 0.000000 5.894091 4.709768 3.954358 3.197610 2.798990 4.843121 5.252866 1.017217 6.171092 2.136779 2.841757 2.834210 2.130220 2.710057 2.616032 2.808625 3.772189 4.318717 4.908654 4.729380 4.024131 6.988759 3.037531 3.854617 3.230350 2.780707 2.477321 0.000000 5.205733 2.541721 5.159026 3.778410 4.148427 7.247326 7.777910 2.840575 4.662187 4.108986 5.260609 5.354125 2.758231 4.246435 2.171369 1.093586 3.423400 6.836380 3.460082 3.869339 2.159562 5.094211 4.612036 6.178653 5.593729 5.071717 4.940358 2.556699 0.000000 2.576035 5.214793 6.893775 2.825717 6.755651 7.777679 7.995832 3.836363 4.618981 4.912017 5.487832 6.100590 2.685616 6.166166 2.170561 3.420950 1.094981 7.279776 3.473971 2.166449 3.881544 5.921251 4.832817 6.413127 4.931510 6.623161 5.499562 4.219569 4.329930 0.000000 2.398211 3.902311 10.243488 6.880079 9.372375 10.482583 11.474049 7.070814 1.022900 8.514376 9.204987 9.229936 6.234605 9.301495 4.772659 4.535964 3.980963 10.461903 2.055795 2.593477 3.372303 2.091456 8.788344 10.279436 8.914493 9.413620 8.337973 6.853428 5.495509 4.673640 0.000000 9.861382 8.056461 0.997831 5.190291 2.387456 6.758909 5.832394 4.256197 10.157536 3.277910 4.142914 4.766433 5.112542 1.984272 6.281680 6.376458 7.550474 5.670715 8.832516 8.682364 7.707059 10.680761 3.381344 3.916794 5.087512 4.218838 5.539295 4.615576 5.595733 7.768028 10.878328 0.000000 4.893502 2.493954 10.116065 7.803037 8.826437 10.496129 11.720719 7.323155 2.129041 8.769909 9.579607 9.315094 6.882904 9.108684 5.453326 4.473000 5.401330 10.600562 2.947524 4.325824 3.113071 1.106318 9.279317 10.645467 9.617228 9.160692 8.475656 6.824144 4.965883 6.410036 2.919163 10.523517 0.000000 4.531437 2.693935 9.967820 7.341523 9.031443 11.264738 12.202113 7.345120 2.177117 8.765455 9.768035 9.778549 6.630321 9.140472 5.217732 4.352951 5.084124 11.161506 2.771636 4.017205 3.056858 1.102562 9.071450 10.788221 9.768320 9.659976 9.038373 7.071774 4.912738 6.041840 2.740555 10.393609 1.793216 0.000000 4.621107 3.882259 11.296370 8.454195 10.219535 11.761767 12.909082 8.385571 2.120833 9.850277 10.665892 10.544993 7.702074 10.355376 6.216717 5.505580 5.802655 11.825657 3.393672 4.507143 4.122140 1.103251 10.219502 11.739141 10.558422 10.517619 9.675957 8.027751 6.192716 6.666180 2.268684 11.778066 1.773491 1.784513 0.000000 10.259306 9.870665 7.028328 7.982029 5.922985 0.994960 2.368465 6.215719 10.832907 5.778647 4.441376 3.247879 7.386632 6.087032 8.047094 8.424323 8.647861 1.987531 9.874943 9.511507 9.317542 11.790419 6.622537 4.552091 4.652345 3.649881 3.422311 5.830772 8.241861 8.641755 11.369331 7.464091 11.409440 12.218874 12.665774 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4322795 0.1102366 0.1057949</array>
                  </module>
               </module>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.7205 -118.4493 -138.9248</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1886 -0.5494 1.8718</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.3111 2.5822 -17.8933 3.1886 -0.5494 1.8718</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-256.8578 7.7746 2.2745 59.1326 12.1597 -61.5718 -0.3343 -33.7398 -0.5565 25.8910</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8913.9353 -1297.5790 -1327.2692 265.2058 -102.5053 118.6885 -4.9737 -70.1906 -89.6363 -1604.6123 -1756.1297 -484.0952 175.4239 -108.9090 -76.1173</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-4.474149"
                                 y3="-1.330794"
                                 z3="1.796814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.24636"
                                 y3="0.829089"
                                 z3="-2.362385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.329652"
                                 y3="2.533079"
                                 z3="0.787026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.537403"
                                 y3="-0.525417"
                                 z3="2.24169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.508115"
                                 y3="2.91165"
                                 z3="-0.602035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.401069"
                                 y3="-2.174076"
                                 z3="-2.414319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.868432"
                                 y3="-2.595391"
                                 z3="-0.178957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.115388"
                                 y3="0.827652"
                                 z3="0.451913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.271219"
                                 y3="-0.410496"
                                 z3="-0.627802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.490438"
                                 y3="0.97916"
                                 z3="0.940544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.381962"
                                 y3="-0.273841"
                                 z3="0.681356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.495874"
                                 y3="-0.627931"
                                 z3="-0.811026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.197495"
                                 y3="0.070426"
                                 z3="1.165892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.068962"
                                 y3="2.229247"
                                 z3="0.287797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.194948"
                                 y3="-0.011762"
                                 z3="0.622302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.587918"
                                 y3="0.46927"
                                 z3="-0.654289">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.176637"
                                 y3="-0.627015"
                                 z3="1.445388">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.316513"
                                 y3="-1.880989"
                                 z3="-1.042832">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.943404"
                                 y3="-0.25344"
                                 z3="-0.285379">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.480981"
                                 y3="-0.72442"
                                 z3="0.98404">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.916106"
                                 y3="0.34211"
                                 z3="-1.073467">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.920065"
                                 y3="0.025796"
                                 z3="-1.87164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.469344"
                                 y3="1.128981"
                                 z3="2.038426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.380886"
                                 y3="-0.088667"
                                 z3="1.112378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.933564"
                                 y3="-1.111789"
                                 z3="1.240848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.960402"
                                 y3="0.187782"
                                 z3="-1.399588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.494842"
                                 y3="-0.788509"
                                 z3="-1.255098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.835212"
                                 y3="1.447043"
                                 z3="-0.313609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.883998"
                                 y3="0.922552"
                                 z3="-1.359287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.886098"
                                 y3="-1.015411"
                                 z3="2.425564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.84633"
                                 y3="-0.873138"
                                 z3="0.076203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.68193"
                                 y3="3.351177"
                                 z3="0.34243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.486746"
                                 y3="-0.468785"
                                 z3="-2.758863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.840646"
                                 y3="1.117948"
                                 z3="-2.01573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.988167"
                                 y3="-0.240358"
                                 z3="-1.811501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.941491"
                                 y3="-3.001335"
                                 z3="-2.538107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H14F2N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.1463063999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F2N2O5/c1-16-11-7(14)4-6(5-8(11)15)12(20)17-9(13(21)22)2-3-10(18)19/h4-5,9,16-18,21H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,11,12,16,17,15,21,20,10,18,19,13,14,2,1,9,8,6,7,4,3,5/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:36FFOO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s4s8;s3s5s10;s13;s15;s15;s6s7s12;s9;s1s17s19;s2s16s19;s9;s10;s11;s11;s12;s12;s8;s16;s17;s9;s3;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.844738 0.000000 9.667269 8.379637 0.000000 5.095311 6.111387 5.084447 0.000000 8.514975 6.367878 2.321810 4.876874 0.000000 9.859729 8.216134 5.693067 6.270918 5.721211 0.000000 9.632585 9.074374 5.246390 5.376072 6.006462 2.322235 0.000000 6.140894 5.190869 3.654076 2.316930 2.719106 5.293520 5.118649 0.000000 2.713121 2.940307 10.141158 6.479759 8.459039 9.992748 10.382088 6.594509 0.000000 7.387460 6.621383 2.412662 2.787666 2.472727 4.984828 4.436841 1.467132 8.039538 0.000000 8.004991 7.376683 2.964470 3.254144 3.543734 3.772622 2.887790 2.530472 8.752720 1.559489 0.000000 8.415231 7.070172 3.638810 4.252310 3.680758 2.404265 2.480791 3.062752 8.771702 2.581016 1.538038 0.000000 4.917900 4.988430 4.825238 1.275895 4.066581 5.960346 5.543722 1.387691 5.775418 2.476725 3.239463 3.908351 0.000000 8.476411 6.990507 1.389562 4.220742 1.253804 5.335278 5.170405 2.409949 8.795748 1.524298 2.553097 3.090815 3.698227 0.000000 3.724579 3.718020 6.084780 2.426376 4.874218 6.723992 6.639407 2.464001 4.282258 3.829527 4.584787 4.943470 1.497044 4.828555 0.000000 4.192668 2.407797 6.430733 3.727343 4.769217 6.778861 7.162580 2.942786 3.787003 4.408681 5.199603 5.203207 2.580666 5.066713 1.419684 0.000000 2.428449 4.214697 7.263018 2.830271 6.217796 7.781834 7.493063 3.733695 3.731143 4.961477 5.621966 6.104816 2.490190 6.083959 1.421169 2.440712 0.000000 9.254299 8.141424 4.778341 5.187229 5.141400 1.405000 1.249505 4.451764 9.708718 3.930494 2.535574 1.515697 5.064858 4.496777 6.053336 6.366867 7.065740 0.000000 2.403728 2.443704 8.795350 5.151473 7.193062 8.823347 9.118361 5.225298 1.380222 6.664571 7.388909 7.467222 4.399786 7.460934 2.904531 2.491328 2.501315 8.452744 0.000000 1.419392 3.696890 8.464992 4.215292 7.183725 8.705002 8.635149 4.880440 2.429308 6.209824 6.884375 7.204726 3.767762 7.218771 2.421711 2.773573 1.386954 8.139212 1.430763 0.000000 3.669417 1.416871 7.795049 4.865141 6.020544 7.853033 8.368279 4.337682 2.512288 5.804549 6.566921 6.490250 3.844873 6.421477 2.441975 1.398557 2.798329 7.566630 1.425168 2.385353 0.000000 4.169959 2.834574 10.881713 7.676080 8.998570 10.566918 11.230649 7.452481 1.469179 8.919296 9.650662 9.498009 6.830310 9.503735 5.343023 4.521737 5.044015 10.445587 2.549782 3.829735 3.124245 0.000000 7.370276 7.219857 2.645418 2.551616 3.186133 5.871003 4.954125 2.107372 8.330370 1.108257 2.154627 3.501411 2.653894 2.152865 4.090689 4.913991 5.002035 4.686801 6.959489 6.320853 6.269459 9.321363 0.000000 8.967886 8.431555 2.642354 4.029697 3.930443 4.097185 2.861627 3.455334 9.812998 2.177975 1.103594 2.184842 4.186757 2.788155 5.597858 6.249723 6.588006 2.803835 8.442433 7.888574 7.629520 10.725067 2.448310 0.000000 7.431774 7.412270 3.929386 2.662162 4.445816 4.079494 2.821460 2.773015 8.444058 2.158381 1.102837 2.181856 2.981496 3.476947 4.317090 5.151222 5.137216 2.778383 7.096394 6.431359 6.456664 9.453487 2.423361 1.777083 0.000000 9.146842 7.299018 3.227699 5.048216 3.188210 2.608110 3.171831 3.454214 9.283126 2.874595 2.208624 1.107962 4.555758 2.794551 5.541253 5.605227 6.813298 2.129297 7.994141 7.866891 6.885967 9.893064 3.863813 2.561875 3.116919 0.000000 7.627258 6.066638 4.309263 4.016007 3.757372 2.626269 3.171251 2.725575 7.800519 2.818780 2.191283 1.106820 3.446268 3.437586 4.212186 4.314152 5.398279 2.134726 6.532814 6.381873 5.530791 8.476666 3.811131 3.106749 2.554747 1.766887 0.000000 6.352919 4.608533 3.821254 3.241735 2.242067 5.499165 5.711941 1.023801 6.390436 2.128753 3.230686 3.410581 2.119123 2.441960 2.669380 2.635083 4.057958 4.871039 5.072239 5.002866 3.983798 7.076805 2.881600 4.118695 3.656095 3.540042 2.939127 0.000000 5.284669 2.568208 5.863668 4.133284 4.004543 6.215636 6.845404 2.699444 4.643253 4.084024 4.877909 4.678447 2.876156 4.477302 2.212765 1.094528 3.455181 5.916528 3.449087 3.866267 2.132620 5.140880 4.778281 5.903448 5.047081 4.899972 3.788818 2.079475 0.000000 2.681940 5.308196 7.342489 2.479367 6.625501 8.018444 7.409693 4.037462 4.598696 5.033654 5.598629 6.292160 2.665929 6.296862 2.176409 3.432009 1.093622 7.159007 3.487451 2.169404 3.891914 5.985229 4.870130 6.469807 4.964069 7.089502 5.726377 4.579551 4.368639 0.000000 2.247850 3.950206 10.754449 6.749984 9.196812 10.625644 10.855293 7.176305 1.020006 8.583693 9.267509 9.387442 6.213336 9.442033 4.761885 4.524350 3.924524 10.273820 2.033690 2.537944 3.374134 2.146535 8.775490 10.309461 8.860016 9.973741 8.447169 7.083657 5.468992 4.606861 0.000000 10.386042 8.748413 0.995514 5.984336 2.410534 6.181178 5.972294 4.370398 10.684414 3.284332 3.865946 4.309349 5.617079 1.965547 6.776826 6.972075 8.005153 5.424761 9.369300 9.146325 8.293937 11.329720 3.565121 3.537792 4.876679 3.682702 4.946964 4.342044 6.306633 8.157544 11.347245 0.000000 4.745798 2.619351 10.860303 7.829375 8.944106 10.039702 10.881548 7.455066 2.142725 8.911657 9.514572 9.192761 6.928567 9.474263 5.482762 4.528801 5.353277 10.052014 2.923423 4.254147 3.179041 1.104328 9.426887 10.606656 9.344129 9.566991 8.128301 7.043921 5.007986 6.335751 2.886243 11.296552 0.000000 4.732774 2.633236 10.643919 7.842563 8.655502 10.765177 11.482465 7.386471 2.141667 8.841142 9.709163 9.574446 6.905011 9.269431 5.460584 4.512206 5.333779 10.635227 2.911074 4.238038 3.169025 1.104475 9.246202 10.757356 9.621008 9.864350 8.584492 6.897290 5.003745 6.317814 2.888017 11.012395 1.787516 0.000000 4.530924 3.930434 11.938899 8.552416 10.078558 11.567945 12.197964 8.481232 2.092368 9.945096 10.665600 10.538799 7.784291 10.566544 6.287849 5.568249 5.823027 11.448944 3.405848 4.511067 4.179192 1.102405 10.302502 11.739993 10.417148 10.964677 9.515120 8.142252 6.230388 6.677165 2.295132 12.398778 1.789955 1.789835 0.000000 10.499357 9.041234 6.485413 6.955043 6.680799 0.995859 2.394935 6.183884 10.707994 5.826921 4.498477 3.271950 6.757278 6.233064 7.522074 7.630665 8.495490 1.970182 9.569068 9.408926 8.664042 11.295180 6.641962 4.703610 4.677890 3.525511 3.539604 6.449649 7.121996 8.671671 11.302252 6.979918 10.733623 11.554040 12.266527 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4173502 0.1111479 0.1087018</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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10351 LenP2D= 32572.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 3.24D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 234 235 235 235 235 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.25971186293</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.11413574140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.145576121528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.56118843273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.447052691331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.54641347522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014774957517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.66544854046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119035065240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71443236856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048983828102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71516006060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000727692044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71548054843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000320487826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71552770439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047155963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71553216323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004458836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71564864421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116480977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71565026086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001616652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71564945118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000809682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71565059086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001139689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71565062855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71565063014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71565063026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.71565063029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1187.71565063</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">1.183503178784e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.324577446365e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.184877649188e+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">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</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">Fock matrices will be formed incrementally for  20 cycles.</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">-9.30597444e-01 -1.08796765e-01 -1.09667635e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">9 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039780521 -0.040040968 0.020694744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020865060 0.029503140 -0.049750432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012248687 0.017459193 0.022859752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005888407 0.007376084 0.072718910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008406801 0.001479868 -0.070646271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011490324 -0.014501710 -0.025045013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054229000 0.006735025 0.044088574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002289715 -0.000041615 0.005825595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008400177 0.013115589 0.006833646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003991662 0.007229933 0.011081412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007646070 -0.003712327 0.011994174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010553852 0.008010836 -0.003937109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002364980 -0.007159145 -0.067062357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001667902 -0.007491378 0.057224195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009130643 -0.000090611 0.005585176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004437242 0.000332704 -0.000882353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000677278 0.000299243 0.004747547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039513572 -0.005740635 -0.032491667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000868225 -0.010146614 -0.001534836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030343941 0.033150411 -0.019029041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014002807 -0.022874232 0.036984871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000201984 -0.004175560 -0.012774834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003738510 -0.004125816 -0.021757539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004407652 0.000186523 -0.003535047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000674561 0.003452131 -0.002168861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002778735 -0.005275436 0.004676949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006624570 -0.000508944 0.000826194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004528988 -0.000482977 -0.003298399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001877258 0.000964012 -0.001877967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002247367 -0.000002908 -0.000629608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005448883 -0.004249652 0.002162120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001599569 -0.003686627 -0.002000009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001134563 0.002395892 0.002465283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001083911 0.001768826 0.002437267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000578994 -0.001977226 0.001784562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001102431 0.002824971 0.003430366</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072718910</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019700561</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">-1187.75194107528</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75196754117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026465895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75196763889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75196765581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75196770379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75196770974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75196770989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75196770988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75196770989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1187.75196771</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">1.182425074350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.307792428606e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.177265953905e+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">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-24.289718 -24.286027 -18.837531 -18.814155 -18.795193 -18.772507 -18.736135 -14.043069 -14.034898 -10.063664 -10.043885 -10.009181 -10.003079 -9.999905 -9.985799 -9.974763 -9.942253 -9.934422 -9.933866 -9.926006 -9.924678 -9.914318 -1.115781 -1.113298 -1.045826 -1.020678 -0.966060 -0.950591 -0.941067 -0.882695 -0.857458 -0.802598 -0.748072 -0.716564 -0.700516 -0.694398 -0.649308 -0.618518 -0.604978 -0.583830 -0.564512 -0.554393 -0.525525 -0.518735 -0.511740 -0.479835 -0.469175 -0.465913 -0.450532 -0.446209 -0.442972 -0.430608 -0.428843 -0.426075 -0.425611 -0.412598 -0.408040 -0.397968 -0.396035 -0.389851 -0.383227 -0.376793 -0.369808 -0.364477 -0.360771 -0.350705 -0.344496 -0.334436 -0.333795 -0.329062 -0.326787 -0.320637 -0.318889 -0.302091 -0.281724 -0.280630 -0.262091 -0.239051 -0.237861 -0.225984 -0.211178 -0.190554 -0.077992 -0.076357 -0.054836 -0.049274 -0.000960 0.011280 0.014728 0.034715 0.049715 0.062960 0.066696 0.088525 0.089452 0.093271 0.102536 0.115962 0.118115 0.122108 0.127200 0.136219 0.150592 0.151193 0.160051 0.164737 0.173065 0.173476 0.175778 0.187350 0.196687 0.204063 0.209211 0.219367 0.220895 0.223653 0.231416 0.245987 0.247110 0.255955 0.258055 0.264614 0.265449 0.284274 0.285101 0.290156 0.294616 0.303701 0.315309 0.318071 0.325536 0.337216 0.342766 0.348629 0.358362 0.363186 0.372526 0.373973 0.386665 0.387248 0.402459 0.403515 0.408818 0.410065 0.413992 0.420409 0.433111 0.448136 0.450827 0.461910 0.476431 0.481958 0.483606 0.492910 0.505590 0.519697 0.533365 0.540091 0.561122 0.576407 0.583500 0.585644 0.591933 0.607137 0.611011 0.627237 0.627891 0.632832 0.663980 0.677434 0.691707 0.701096 0.718278 0.722846 0.748477 0.770678 0.782222 0.795455 0.808307 0.814979 0.825115 0.835118 0.859623 0.863458 0.872492 0.885271 0.889939 0.890482 0.899010 0.903734 0.910745 0.936108 0.950679 0.968681 0.971949 0.978082 1.009037 1.016005 1.019394 1.044444 1.055047 1.064306 1.072691 1.084024 1.096968 1.110364 1.115082 1.127740 1.172210 1.183576 1.196665 1.225228 1.261452 1.270370 1.314663 1.386377 1.407883 1.479063 1.504110 1.562305 1.610236 1.675336 1.697002 1.720158 1.879904 1.972938 22.237934 22.351091 22.415074 22.492816 22.515764 22.534459 22.561031 22.592771 22.613134 22.646017 22.656007 22.687075 22.762376 31.499195 31.514505 41.440388 41.451224 41.503871 41.522909 41.568519 52.958568 52.997689</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">37.168113 37.167946 29.115820 29.116123 29.117072 29.117160 29.117652 22.046993 22.044806 15.956548 15.957977 15.956972 15.956521 15.955771 15.955104 15.957789 15.958420 15.953041 15.954045 15.955600 15.953055 15.957016 3.662592 3.669740 2.508425 2.511099 2.812484 2.430956 2.857230 1.918748 2.119330 1.624039 1.551935 1.686602 1.892512 1.693410 1.605271 1.717324 1.715422 1.845670 1.889926 1.675388 1.589353 1.875925 1.802281 1.617138 1.348962 2.032088 2.080286 2.256046 1.359338 1.816569 1.651670 1.530828 1.660831 2.136879 1.758040 1.904998 1.735144 2.308749 1.661717 1.575482 1.770315 1.752904 1.777862 1.993009 2.121474 2.239799 2.488797 1.792735 2.599068 1.757628 1.525597 2.365911 1.467162 2.339647 2.371104 2.221508 1.909372 2.014594 2.393414 1.780665 2.289756 1.838284 2.279063 1.732116 2.590844 2.020606 1.652390 1.570776 1.783142 2.203432 1.761100 1.598548 1.482011 1.235321 1.891885 1.295973 1.497180 2.628661 1.460184 1.457100 2.410093 1.772555 1.396405 1.613515 1.172358 1.698863 1.602624 1.548772 1.786048 1.392830 1.934448 2.175295 1.284639 2.019489 1.582471 1.460759 1.537531 1.837939 1.478499 1.642001 1.273313 1.959045 1.830656 1.748427 1.321279 1.627139 1.964697 1.505620 1.541703 1.712917 1.898176 2.033879 1.919574 1.847689 1.986592 1.847099 2.212022 1.853510 2.272690 1.972950 1.961379 1.991673 1.778861 2.274285 2.082290 2.632963 2.190133 2.581977 2.752835 2.420908 2.482819 2.529410 1.710406 2.169842 2.361311 2.526184 2.710523 2.411454 2.363636 2.795461 2.199837 2.546056 2.460295 2.515544 2.230396 2.389143 2.651354 2.315684 2.651490 2.560040 2.349678 2.502425 2.688176 2.537337 2.816544 2.703036 2.635595 2.825340 2.884805 2.772511 2.840847 2.904995 2.755203 2.885722 3.299683 2.884448 2.991854 3.033147 3.047409 2.858290 2.882621 2.867463 2.853885 2.961211 2.836958 2.922129 3.029006 2.733944 2.929563 2.649040 2.799615 2.857585 2.868147 2.761402 2.854412 2.901929 3.155298 2.888926 2.812280 2.833545 3.138239 3.089298 2.957643 2.870998 2.930205 3.900147 3.841778 4.816362 4.895291 5.128400 5.179644 5.147514 6.390192 6.450688 57.409477 57.406855 57.401968 57.409106 57.399384 57.397570 57.405831 57.404015 57.393915 57.390064 57.378226 57.401646 57.383901 80.069884 80.073244 105.853145 105.854312 105.842455 105.842160 105.843775 135.436982 135.432164</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.182425074350D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9110.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T12:11:35.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">F F O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.176193 -0.173207 -0.396314 -0.218959 -0.213090 -0.419105 -0.203457 -0.434478 -0.368712 -0.168181 -0.402406 -0.523494 0.128721 0.154748 0.417152 -0.601654 -0.585989 0.173836 -0.000662 0.276788 0.332848 -0.630620 0.311333 0.252017 0.248199 0.291724 0.255106 0.338552 0.280074 0.284506 0.304388 0.379791 0.254622 0.234368 0.219802 0.377945</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.77251 -18.73613 -14.04307 -14.03490 -10.06366 -10.04388 -10.00918 -10.00308 -9.99990 -9.98580 -9.97476 -9.94225 -9.93442 -9.93387 -9.92601 -9.92468 -9.91432 -1.11578 -1.11330 -1.04583 -1.02068 -0.96606 -0.95059 -0.94107 -0.88269 -0.85746 -0.80260 -0.74807 -0.71656 -0.70052 -0.69440 -0.64931 -0.61852 -0.60498 -0.58383 -0.56451 -0.55439 -0.52553 -0.51874 -0.51174 -0.47983 -0.46917 -0.46591 -0.45053 -0.44621 -0.44297 -0.43061 -0.42884 -0.42607 -0.42561 -0.41260 -0.40804 -0.39797 -0.39604 -0.38985 -0.38323 -0.37679 -0.36981 -0.36448 -0.36077 -0.35071 -0.34450 -0.33444 -0.33380 -0.32906 -0.32679 -0.32064 -0.31889 -0.30209 -0.28172 -0.28063 -0.26209 -0.23905 -0.23786 -0.22598 -0.21118 -0.19055</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.07799 -0.07636 -0.05484 -0.04927 -0.00096 0.01128 0.01473 0.03472 0.04972 0.06296 0.06670 0.08852 0.08945 0.09327 0.10254 0.11596 0.11811 0.12211 0.12720 0.13622 0.15059 0.15119 0.16005 0.16474 0.17306 0.17348 0.17578 0.18735 0.19669 0.20406 0.20921 0.21937 0.22090 0.22365 0.23142 0.24599 0.24711 0.25595 0.25806 0.26461 0.26545 0.28427 0.28510 0.29016 0.29462 0.30370 0.31531 0.31807 0.32554 0.33722 0.34277 0.34863 0.35836 0.36319 0.37253 0.37397 0.38666 0.38725 0.40246 0.40351 0.40882 0.41006 0.41399 0.42041 0.43311 0.44814 0.45083 0.46191 0.47643 0.48196 0.48361 0.49291 0.50559 0.51970 0.53336 0.54009 0.56112 0.57641 0.58350 0.58564 0.59193 0.60714 0.61101 0.62724 0.62789 0.63283 0.66398 0.67743 0.69171 0.70110 0.71828 0.72285 0.74848 0.77068 0.78222 0.79545 0.80831 0.81498 0.82511 0.83512 0.85962 0.86346 0.87249 0.88527 0.88994 0.89048 0.89901 0.90373 0.91074 0.93611 0.95068 0.96868 0.97195 0.97808 1.00904 1.01600 1.01939 1.04444 1.05505 1.06431 1.07269 1.08402 1.09697 1.11036 1.11508 1.12774 1.17221 1.18358 1.19667 1.22523 1.26145 1.27037 1.31466 1.38638 1.40788 1.47906 1.50411 1.56231 1.61024 1.67534 1.69700 1.72016 1.87990 1.97294 22.23793 22.35109 22.41507 22.49282 22.51576 22.53446 22.56103 22.59277 22.61313 22.64602 22.65601 22.68708 22.76238 31.49919 31.51451 41.44039 41.45122 41.50387 41.52291 41.56852 52.95857 52.99769</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="248">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="248">-24.28972 -24.28603 -18.83753 -18.81416 -18.79519 -18.77251 -18.73613 -14.04307 -14.03490 -10.06366 -10.04388 -10.00918 -10.00308 -9.99990 -9.98580 -9.97476 -9.94225 -9.93442 -9.93387 -9.92601 -9.92468 -9.91432 -1.11578 -1.11330 -1.04583 -1.02068 -0.96606 -0.95059 -0.94107 -0.88269 -0.85746 -0.80260 -0.74807 -0.71656 -0.70052 -0.69440 -0.64931 -0.61852 -0.60498 -0.58383 -0.56451 -0.55439 -0.52553 -0.51874 -0.51174 -0.47983 -0.46917 -0.46591 -0.45053 -0.44621 -0.44297 -0.43061 -0.42884 -0.42607 -0.42561 -0.41260 -0.40804 -0.39797 -0.39604 -0.38985 -0.38323 -0.37679 -0.36981 -0.36448 -0.36077 -0.35071 -0.34450 -0.33444 -0.33380 -0.32906 -0.32679 -0.32064 -0.31889 -0.30209 -0.28172 -0.28063 -0.26209 -0.23905 -0.23786 -0.22598 -0.21118 -0.19055 -0.07799 -0.07636 -0.05484 -0.04927 -0.00096 0.01128 0.01473 0.03472 0.04972 0.06296 0.06670 0.08852 0.08945 0.09327 0.10254 0.11596 0.11811 0.12211 0.12720 0.13622 0.15059 0.15119 0.16005 0.16474 0.17306 0.17348 0.17578 0.18735 0.19669 0.20406 0.20921 0.21937 0.22090 0.22365 0.23142 0.24599 0.24711 0.25595 0.25806 0.26461 0.26545 0.28427 0.28510 0.29016 0.29462 0.30370 0.31531 0.31807 0.32554 0.33722 0.34277 0.34863 0.35836 0.36319 0.37253 0.37397 0.38666 0.38725 0.40246 0.40351 0.40882 0.41006 0.41399 0.42041 0.43311 0.44814 0.45083 0.46191 0.47643 0.48196 0.48361 0.49291 0.50559 0.51970 0.53336 0.54009 0.56112 0.57641 0.58350 0.58564 0.59193 0.60714 0.61101 0.62724 0.62789 0.63283 0.66398 0.67743 0.69171 0.70110 0.71828 0.72285 0.74848 0.77068 0.78222 0.79545 0.80831 0.81498 0.82511 0.83512 0.85962 0.86346 0.87249 0.88527 0.88994 0.89048 0.89901 0.90373 0.91074 0.93611 0.95068 0.96868 0.97195 0.97808 1.00904 1.01600 1.01939 1.04444 1.05505 1.06431 1.07269 1.08402 1.09697 1.11036 1.11508 1.12774 1.17221 1.18358 1.19667 1.22523 1.26145 1.27037 1.31466 1.38638 1.40788 1.47906 1.50411 1.56231 1.61024 1.67534 1.69700 1.72016 1.87990 1.97294 22.23793 22.35109 22.41507 22.49282 22.51576 22.53446 22.56103 22.59277 22.61313 22.64602 22.65601 22.68708 22.76238 31.49919 31.51451 41.44039 41.45122 41.50387 41.52291 41.56852 52.95857 52.99769</array>
                        <matrix cols="248"
                                dataType="xsd:double"
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                               dictRef="x:label"
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                            size="3">-6.71078911e-01 8.14286597e-01 -1.31636730e+00</array>
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                         units="nonsi:debye">-0.6710789 0.8142866 -1.3163673</array>
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                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.1463063999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14F2N2O5/c1-16-11-7(14)4-6(5-8(11)15)12(20)17-9(13(21)22)2-3-10(18)19/h4-5,9,16-18,21H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,11,12,16,17,15,21,20,10,18,19,13,14,2,1,9,8,6,7,4,3,5/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:36FFOO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s4s8;s3s5s10;s13;s15;s15;s6s7s12;s9;s1s17s19;s2s16s19;s9;s10;s11;s11;s12;s12;s8;s16;s17;s9;s3;s22;s22;s22;s6;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282793</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14F2N2O5)]</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="F"
                        id="a1"
                        x3="-4.47415"
                        y3="-1.33079"
                        z3="1.79681"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.24636"
                        y3="0.82909"
                        z3="-2.36239"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.32965"
                        y3="2.53308"
                        z3="0.78703"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.5374"
                        y3="-0.52542"
                        z3="2.24169"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.50812"
                        y3="2.91165"
                        z3="-0.60204"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.40107"
                        y3="-2.17408"
                        z3="-2.41432"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.86843"
                        y3="-2.59539"
                        z3="-0.17896"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.11539"
                        y3="0.82765"
                        z3="0.45191"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.27122"
                        y3="-0.4105"
                        z3="-0.6278"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.49044"
                        y3="0.97916"
                        z3="0.94054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.38196"
                        y3="-0.27384"
                        z3="0.68136"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.49587"
                        y3="-0.62793"
                        z3="-0.81103"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1975"
                        y3="0.07043"
                        z3="1.16589"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.06896"
                        y3="2.22925"
                        z3="0.2878"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.19495"
                        y3="-0.01176"
                        z3="0.6223"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.58792"
                        y3="0.46927"
                        z3="-0.65429"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.17664"
                        y3="-0.62702"
                        z3="1.44539"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.31651"
                        y3="-1.88099"
                        z3="-1.04283"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.9434"
                        y3="-0.25344"
                        z3="-0.28538"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.48098"
                        y3="-0.72442"
                        z3="0.98404"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.91611"
                        y3="0.34211"
                        z3="-1.07347"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.92007"
                        y3="0.0258"
                        z3="-1.87164"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.46934"
                        y3="1.12898"
                        z3="2.03843"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.38089"
                        y3="-0.08867"
                        z3="1.11238"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.93356"
                        y3="-1.11179"
                        z3="1.24085"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.9604"
                        y3="0.18778"
                        z3="-1.39959"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.49484"
                        y3="-0.78851"
                        z3="-1.2551"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.83521"
                        y3="1.44704"
                        z3="-0.31361"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.8840"
                        y3="0.92255"
                        z3="-1.35929"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.8861"
                        y3="-1.01541"
                        z3="2.42556"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.84633"
                        y3="-0.87314"
                        z3="0.0762"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.68193"
                        y3="3.35118"
                        z3="0.34243"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.48675"
                        y3="-0.46879"
                        z3="-2.75886"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.84065"
                        y3="1.11795"
                        z3="-2.01573"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.98817"
                        y3="-0.24036"
                        z3="-1.8115"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.94149"
                        y3="-3.00134"
                        z3="-2.53811"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <formula concise="C13H14F2N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.1463063999998</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/C13H14F2N2O5/c1-16-11-7(14)4-6(5-8(11)15)12(20)17-9(13(21)22)2-3-10(18)19/h4-5,9,16-18,21H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,11,12,16,17,15,21,20,10,18,19,13,14,2,1,9,8,6,7,4,3,5/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:36FFOO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s4s8;s3s5s10;s13;s15;s15;s6s7s12;s9;s1s17s19;s2s16s19;s9;s10;s11;s11;s12;s12;s8;s16;s17;s9;s3;s22;s22;s22;s6;/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-22259.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=000282793-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282793</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000246 0.000050 0.115295 0.028869</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">-1.047847e-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">1760.3493586527</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 id="a1"
                                 x3="-4.474149"
                                 y3="-1.330794"
                                 z3="1.796814">
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                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.24636"
                                 y3="0.829089"
                                 z3="-2.362385">
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                           </atom>
                           <atom elementType="O"
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                                 x3="4.329652"
                                 y3="2.533079"
                                 z3="0.787026">
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                           </atom>
                           <atom elementType="O"
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                                 x3="0.537403"
                                 y3="-0.525417"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.508115"
                                 y3="2.91165"
                                 z3="-0.602035">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.401069"
                                 y3="-2.174076"
                                 z3="-2.414319">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.868432"
                                 y3="-2.595391"
                                 z3="-0.178957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.115388"
                                 y3="0.827652"
                                 z3="0.451913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.271219"
                                 y3="-0.410496"
                                 z3="-0.627802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.490438"
                                 y3="0.97916"
                                 z3="0.940544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.381962"
                                 y3="-0.273841"
                                 z3="0.681356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.495874"
                                 y3="-0.627931"
                                 z3="-0.811026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.197495"
                                 y3="0.070426"
                                 z3="1.165892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.068962"
                                 y3="2.229247"
                                 z3="0.287797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.194948"
                                 y3="-0.011762"
                                 z3="0.622302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.587918"
                                 y3="0.46927"
                                 z3="-0.654289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.176637"
                                 y3="-0.627015"
                                 z3="1.445388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.316513"
                                 y3="-1.880989"
                                 z3="-1.042832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.943404"
                                 y3="-0.25344"
                                 z3="-0.285379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.480981"
                                 y3="-0.72442"
                                 z3="0.98404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.916106"
                                 y3="0.34211"
                                 z3="-1.073467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.920065"
                                 y3="0.025796"
                                 z3="-1.87164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.469344"
                                 y3="1.128981"
                                 z3="2.038426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.380886"
                                 y3="-0.088667"
                                 z3="1.112378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.933564"
                                 y3="-1.111789"
                                 z3="1.240848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.960402"
                                 y3="0.187782"
                                 z3="-1.399588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.494842"
                                 y3="-0.788509"
                                 z3="-1.255098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.835212"
                                 y3="1.447043"
                                 z3="-0.313609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.883998"
                                 y3="0.922552"
                                 z3="-1.359287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.886098"
                                 y3="-1.015411"
                                 z3="2.425564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.84633"
                                 y3="-0.873138"
                                 z3="0.076203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.68193"
                                 y3="3.351177"
                                 z3="0.34243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.486746"
                                 y3="-0.468785"
                                 z3="-2.758863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.840646"
                                 y3="1.117948"
                                 z3="-2.01573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.988167"
                                 y3="-0.240358"
                                 z3="-1.811501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.941491"
                                 y3="-3.001335"
                                 z3="-2.538107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H14F2N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.1463063999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F2N2O5/c1-16-11-7(14)4-6(5-8(11)15)12(20)17-9(13(21)22)2-3-10(18)19/h4-5,9,16-18,21H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,11,12,16,17,15,21,20,10,18,19,13,14,2,1,9,8,6,7,4,3,5/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:36FFOO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s4s8;s3s5s10;s13;s15;s15;s6s7s12;s9;s1s17s19;s2s16s19;s9;s10;s11;s11;s12;s12;s8;s16;s17;s9;s3;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.079475 0.000000 2.681940 5.308196 7.342488 2.479367 6.625502 8.018444 7.409692 4.037462 4.598697 5.033653 5.598629 6.292160 2.665929 6.296862 2.176408 3.432009 1.093622 7.159007 3.487452 2.169405 3.891914 5.985229 4.870130 6.469807 4.964069 7.089501 5.726377 4.579550 4.368638 0.000000 2.247851 3.950207 10.754450 6.749985 9.196813 10.625645 10.855293 7.176306 1.020007 8.583693 9.267510 9.387443 6.213337 9.442033 4.761885 4.524351 3.924524 10.273820 2.033690 2.537944 3.374134 2.146535 8.775491 10.309462 8.860016 9.973741 8.447170 7.083657 5.468992 4.606862 0.000000 10.386042 8.748413 0.995515 5.984336 2.410533 6.181179 5.972294 4.370399 10.684414 3.284333 3.865947 4.309349 5.617079 1.965548 6.776827 6.972075 8.005153 5.424762 9.369301 9.146326 8.293938 11.329720 3.565122 3.537792 4.876680 3.682702 4.946964 4.342045 6.306633 8.157544 11.347245 0.000000 4.745799 2.619351 10.860303 7.829375 8.944107 10.039702 10.881548 7.455066 2.142725 8.911656 9.514573 9.192761 6.928567 9.474263 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8.664042 11.295180 6.641963 4.703611 4.677890 3.525511 3.539605 6.449650 7.121996 8.671672 11.302253 6.979919 10.733623 11.554040 12.266527 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14F2N2O5</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="F"
                                 id="a1"
                                 x3="4.514602"
                                 y3="0.489172"
                                 z3="2.260334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.325268"
                                 y3="-0.051242"
                                 z3="-2.404956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.330192"
                                 y3="-2.591897"
                                 z3="-0.133978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.515994"
                                 y3="-0.316311"
                                 z3="2.340937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.49102"
                                 y3="-2.497929"
                                 z3="-1.547986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.271793"
                                 y3="2.938696"
                                 z3="-1.483108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.771177"
                                 y3="2.560137"
                                 z3="0.75298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.084099"
                                 y3="-0.944533"
                                 z3="0.184375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.339017"
                                 y3="0.459867"
                                 z3="-0.324335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.469641"
                                 y3="-1.22886"
                                 z3="0.574132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.33666"
                                 y3="0.05386"
                                 z3="0.760979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.419056"
                                 y3="0.910463"
                                 z3="-0.513777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.166907"
                                 y3="-0.504617"
                                 z3="1.12826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.056393"
                                 y3="-2.158831"
                                 z3="-0.481502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.235883"
                                 y3="-0.266319"
                                 z3="0.662925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.643313"
                                 y3="-0.277899"
                                 z3="-0.69699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.212721"
                                 y3="0.001106"
                                 z3="1.659916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.215684"
                                 y3="2.182169"
                                 z3="-0.300507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.003147"
                                 y3="0.220562"
                                 z3="-0.072941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.526249"
                                 y3="0.226689"
                                 z3="1.275989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.980416"
                                 y3="-0.039718"
                                 z3="-1.03074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.00239"
                                 y3="0.473378"
                                 z3="-1.635151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.469969"
                                 y3="-1.754085"
                                 z3="1.550029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.34571"
                                 y3="-0.249662"
                                 z3="1.08902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.884879"
                                 y3="0.633259"
                                 z3="1.583438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.886107"
                                 y3="0.362402"
                                 z3="-1.355841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.40806"
                                 y3="1.195478"
                                 z3="-0.862638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.800483"
                                 y3="-1.262306"
                                 z3="-0.746619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.944673"
                                 y3="-0.440797"
                                 z3="-1.523644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.911377"
                                 y3="0.027609"
                                 z3="2.710867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.909048"
                                 y3="0.634563"
                                 z3="0.503288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.68756"
                                 y3="-3.194949"
                                 z3="-0.840848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.592388"
                                 y3="1.256271"
                                 z3="-2.297356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.908269"
                                 y3="-0.49724"
                                 z3="-2.153715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.073352"
                                 y3="0.679281"
                                 z3="-1.474091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.796871"
                                 y3="3.767995"
                                 z3="-1.314902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H14F2N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.1463063999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F2N2O5/c1-16-11-7(14)4-6(5-8(11)15)12(20)17-9(13(21)22)2-3-10(18)19/h4-5,9,16-18,21H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,11,12,16,17,15,21,20,10,18,19,13,14,2,1,9,8,6,7,4,3,5/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:36FFOO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s4s8;s3s5s10;s13;s15;s15;s6s7s12;s9;s1s17s19;s2s16s19;s9;s10;s11;s11;s12;s12;s8;s16;s17;s9;s3;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4173501 0.1111479 0.1087018</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10351 LenP2D= 32572.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 3.24D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.28776254206</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.55787594893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.729886593130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.21547395552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.657598006593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.63479226478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.580681690736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.59320592441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.958413659622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.68137656265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088170638242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.74159425422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060217691574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.74818658844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006592334220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75177790020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003591311759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75189176893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113868731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75191776913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026000202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75192183351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004064379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75199664252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074809003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75199838707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001744553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75199660686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001780204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75199930005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002693182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75199938800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75199939017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75199939033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75199939037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.75199939033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1187.75199939</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.182424976590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.307791883400e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.177265548767e+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">IVT=      206518 IEndB=      206518 NGot=   402653184 MDV=   402525059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525059 LenY=   402463114</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652572 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 680000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 6.08D+02 1.93D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.02D+02 2.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.93D-01 7.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.96D-04 1.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 5.37D-08 3.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.85D-12 1.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.44D-15 2.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 541 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 185.11 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">265.831 20.380 120.317 -21.708 4.602 169.174</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">456.656 46.368 177.420 -69.888 22.074 390.212</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">PT3554.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T12:26:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-24.28973 -24.28602 -18.83753 -18.81415 -18.79520 -18.77251 -18.73615 -14.04306 -14.03489 -10.06367 -10.04388 -10.00918 -10.00309 -9.99992 -9.98581 -9.97477 -9.94225 -9.93443 -9.93387 -9.92600 -9.92469 -9.91432 -1.11579 -1.11330 -1.04583 -1.02068 -0.96606 -0.95060 -0.94107 -0.88270 -0.85746 -0.80261 -0.74807 -0.71657 -0.70052 -0.69440 -0.64931 -0.61852 -0.60498 -0.58384 -0.56451 -0.55439 -0.52553 -0.51874 -0.51174 -0.47984 -0.46917 -0.46592 -0.45053 -0.44621 -0.44297 -0.43061 -0.42885 -0.42608 -0.42561 -0.41260 -0.40804 -0.39797 -0.39604 -0.38985 -0.38323 -0.37679 -0.36981 -0.36448 -0.36077 -0.35071 -0.34450 -0.33444 -0.33380 -0.32906 -0.32678 -0.32064 -0.31889 -0.30209 -0.28173 -0.28063 -0.26209 -0.23905 -0.23786 -0.22598 -0.21119 -0.19055</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.07799 -0.07636 -0.05484 -0.04929 -0.00098 0.01127 0.01473 0.03472 0.04971 0.06296 0.06670 0.08852 0.08945 0.09328 0.10253 0.11596 0.11811 0.12211 0.12720 0.13622 0.15059 0.15118 0.16005 0.16474 0.17306 0.17347 0.17579 0.18734 0.19669 0.20405 0.20920 0.21934 0.22088 0.22366 0.23142 0.24599 0.24710 0.25596 0.25805 0.26461 0.26541 0.28424 0.28508 0.29017 0.29460 0.30368 0.31529 0.31807 0.32553 0.33718 0.34275 0.34862 0.35836 0.36315 0.37250 0.37395 0.38665 0.38720 0.40246 0.40352 0.40883 0.41005 0.41403 0.42040 0.43309 0.44814 0.45084 0.46191 0.47642 0.48194 0.48360 0.49290 0.50561 0.51970 0.53337 0.54010 0.56113 0.57640 0.58349 0.58564 0.59193 0.60713 0.61101 0.62724 0.62793 0.63284 0.66398 0.67744 0.69172 0.70109 0.71828 0.72288 0.74847 0.77070 0.78223 0.79545 0.80829 0.81498 0.82511 0.83513 0.85964 0.86346 0.87250 0.88526 0.88994 0.89048 0.89901 0.90374 0.91075 0.93613 0.95069 0.96867 0.97193 0.97810 1.00905 1.01601 1.01940 1.04444 1.05505 1.06431 1.07268 1.08401 1.09696 1.11035 1.11507 1.12773 1.17224 1.18355 1.19665 1.22523 1.26144 1.27036 1.31466 1.38638 1.40788 1.47909 1.50411 1.56231 1.61022 1.67533 1.69699 1.72017 1.87990 1.97295 22.23793 22.35109 22.41507 22.49281 22.51576 22.53446 22.56103 22.59276 22.61314 22.64601 22.65601 22.68707 22.76237 31.49920 31.51451 41.44039 41.45123 41.50387 41.52291 41.56851 52.95856 52.99769</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">F F O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.218582 -0.212713 -0.397547 -0.285467 -0.240677 -0.417904 -0.224709 -0.458765 -0.394092 -0.135106 -0.391637 -0.483651 0.158065 0.114828 0.397775 -0.516520 -0.544102 0.181005 0.093602 0.245897 0.263483 -0.602627 0.311341 0.252195 0.283555 0.256726 0.269163 0.348750 0.238052 0.302287 0.329432 0.390894 0.246689 0.245707 0.215796 0.378857</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">F F O O O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.218582 -0.212713 -0.006653 -0.285467 -0.240677 -0.039047 -0.224709 -0.110015 -0.064660 0.176235 0.144114 0.042237 0.158065 0.114828 0.397775 -0.278468 -0.241815 0.181005 0.093602 0.245897 0.263483 0.105565</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.80922156e-01 -3.15391717e-01 -1.51095536e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.65831295e+02 2.03800951e+01 1.20316636e+02 -2.17081445e+01 4.60168188e+00 1.69173604e+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">-0.0011 -0.0009 -0.0005 2.4104 4.2114 6.3114 13.2310 15.3334 21.0531</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">13.1014 15.2957 21.0350 40.7792 53.4833 57.7684 63.0501 77.3415 91.7247 112.3500 126.0215 144.0735 169.2400 184.2718 196.1913 203.2261 218.2785 252.1366 278.7950 301.3611 311.5420 324.2628 337.5918 413.8049 424.0178 446.4202 470.9283 499.4789 503.6691 507.5192 521.0235 544.0472 558.2612 562.3879 587.9158 594.0991 616.3732 636.3231 638.7014 707.7899 715.4696 724.4499 735.9832 767.5520 780.5605 850.0004 856.6519 890.6618 908.6024 918.7203 951.7158 963.0151 1027.0792 1043.4699 1054.7779 1062.7932 1093.9603 1098.2966 1122.3438 1137.2729 1150.3587 1177.6396 1205.1290 1213.5528 1223.6316 1244.2616 1267.9635 1284.2168 1289.3056 1330.6924 1335.9726 1355.5864 1373.2990 1380.5313 1440.1945 1448.7289 1451.3719 1469.2000 1469.2769 1472.9361 1486.7167 1498.3642 1552.1206 1559.3850 1589.3155 1644.5952 1646.2245 1670.3570 2988.2347 2990.9222 2999.3819 3036.1215 3042.2277 3069.9106 3101.3339 3103.9952 3160.4390 3177.8315 3514.0929 3515.7954 3519.0107 3571.5022</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">9.2983 12.5074 7.2729 6.2257 8.1946 6.4245 4.7431 5.1287 2.9649 1.9513 3.8993 3.2728 2.5171 5.5846 3.9576 6.0776 6.0673 4.6910 7.5950 9.1592 5.0907 6.2382 5.8843 5.6192 4.8560 4.7777 6.3337 3.5249 1.7235 1.4526 4.0865 4.9790 3.3260 3.1597 4.9252 1.3446 4.0947 1.4265 1.5920 5.1290 7.4921 3.9849 4.3158 2.7345 2.1274 1.5997 3.5667 4.4877 1.4432 4.0116 7.4032 3.4843 2.7591 2.7456 3.0766 2.2101 1.8646 2.2952 1.2722 2.6701 1.6686 1.3257 2.5756 1.6820 1.5041 1.4468 1.5816 1.5611 1.4229 2.0980 1.7906 3.0985 4.0867 1.7716 1.1130 1.2778 3.3999 1.0428 1.1079 1.7351 1.9913 1.2187 5.9208 3.8250 5.8024 8.5337 8.5808 8.2640 1.0345 1.0613 1.0815 1.0622 1.0967 1.1021 1.1038 1.1005 1.0914 1.0926 1.0640 1.0763 1.0650 1.0766</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0009 0.0017 0.0019 0.0061 0.0138 0.0126 0.0111 0.0181 0.0147 0.0145 0.0365 0.0400 0.0425 0.1117 0.0898 0.1479 0.1703 0.1757 0.3478 0.4901 0.2911 0.3865 0.3951 0.5669 0.5144 0.5610 0.8276 0.5181 0.2576 0.2204 0.6536 0.8683 0.6107 0.5888 1.0030 0.2796 0.9166 0.3403 0.3827 1.5139 2.2596 1.2322 1.3774 0.9492 0.7637 0.6810 1.5421 2.0975 0.7020 1.9950 3.9508 1.9039 1.7149 1.7614 2.0167 1.4708 1.3147 1.6312 0.9442 2.0347 1.3010 1.0832 2.2039 1.4595 1.3269 1.3197 1.4981 1.5169 1.3936 2.1888 1.8830 3.3547 4.5410 1.9893 1.3602 1.5800 4.2196 1.3262 1.4092 2.2179 2.5932 1.6121 8.4039 5.4801 8.6354 13.5990 13.7011 13.5849 5.4428 5.5937 5.7324 5.7690 5.9803 6.1194 6.2550 6.2474 6.4231 6.5007 7.7412 7.8387 7.7704 8.0909</array>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000086277 0.000052160 -0.000041069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000003599 -0.000003343 0.000026424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">0.000009095 0.000012715 -0.000004363</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000033702 0.000008773 0.000010137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000042177 -0.000008584 0.000015248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">0.000000266 0.000004910 -0.000009787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">0.000010077 0.000006565 0.000003321</array>
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                  </atom>
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                        id="a2"
                        x3="-3.24636"
                        y3="0.829089"
                        z3="-2.362385"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.329652"
                        y3="2.533079"
                        z3="0.787026"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.537403"
                        y3="-0.525417"
                        z3="2.24169"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.508115"
                        y3="2.91165"
                        z3="-0.602035"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.401069"
                        y3="-2.174076"
                        z3="-2.414319"/>
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                        id="a7"
                        x3="4.868432"
                        y3="-2.595391"
                        z3="-0.178957"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.115388"
                        y3="0.827652"
                        z3="0.451913"/>
                  <atom elementType="N"
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                        x3="-5.271219"
                        y3="-0.410496"
                        z3="-0.627802"/>
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                        id="a10"
                        x3="2.490438"
                        y3="0.97916"
                        z3="0.940544"/>
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                        id="a11"
                        x3="3.381962"
                        y3="-0.273841"
                        z3="0.681356"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.495874"
                        y3="-0.627931"
                        z3="-0.811026"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.197495"
                        y3="0.070426"
                        z3="1.165892"/>
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                        id="a14"
                        x3="3.068962"
                        y3="2.229247"
                        z3="0.287797"/>
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                        id="a15"
                        x3="-1.194948"
                        y3="-0.011762"
                        z3="0.622302"/>
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                        id="a16"
                        x3="-1.587918"
                        y3="0.46927"
                        z3="-0.654289"/>
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                        id="a17"
                        x3="-2.176637"
                        y3="-0.627015"
                        z3="1.445388"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.316513"
                        y3="-1.880989"
                        z3="-1.042832"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.943404"
                        y3="-0.25344"
                        z3="-0.285379"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.480981"
                        y3="-0.72442"
                        z3="0.98404"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.916106"
                        y3="0.34211"
                        z3="-1.073467"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.920065"
                        y3="0.025796"
                        z3="-1.87164"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.469344"
                        y3="1.128981"
                        z3="2.038426"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.380886"
                        y3="-0.088667"
                        z3="1.112378"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.933564"
                        y3="-1.111789"
                        z3="1.240848"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.960402"
                        y3="0.187782"
                        z3="-1.399588"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.494842"
                        y3="-0.788509"
                        z3="-1.255098"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.835212"
                        y3="1.447043"
                        z3="-0.313609"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.883998"
                        y3="0.922552"
                        z3="-1.359287"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.886098"
                        y3="-1.015411"
                        z3="2.425564"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.84633"
                        y3="-0.873138"
                        z3="0.076203"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.68193"
                        y3="3.351177"
                        z3="0.34243"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.486746"
                        y3="-0.468785"
                        z3="-2.758863"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.840646"
                        y3="1.117948"
                        z3="-2.01573"/>
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                        id="a35"
                        x3="-6.988167"
                        y3="-0.240358"
                        z3="-1.811501"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.941491"
                        y3="-3.001335"
                        z3="-2.538107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.1463063999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14F2N2O5/c1-16-11-7(14)4-6(5-8(11)15)12(20)17-9(13(21)22)2-3-10(18)19/h4-5,9,16-18,21H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,11,12,16,17,15,21,20,10,18,19,13,14,2,1,9,8,6,7,4,3,5/E:(4,5)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:36FFOO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s4s8;s3s5s10;s13;s15;s15;s6s7s12;s9;s1s17s19;s2s16s19;s9;s10;s11;s11;s12;s12;s8;s16;s17;s9;s3;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
