<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295204</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.67527"
                        y3="-0.39236"
                        z3="2.33036"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.41909"
                        y3="-0.13296"
                        z3="-1.45746"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.52041"
                        y3="-0.18591"
                        z3="0.56385"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.91988"
                        y3="0.14151"
                        z3="0.56382"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.56295"
                        y3="1.46932"
                        z3="0.21087"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.89397"
                        y3="-0.99691"
                        z3="0.32644"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.37073"
                        y3="-0.06959"
                        z3="-0.24477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.05063"
                        y3="2.28136"
                        z3="1.24657"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.14837"
                        y3="-1.48481"
                        z3="-0.96281"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6959"
                        y3="1.88637"
                        z3="-1.12081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.56534"
                        y3="-1.55329"
                        z3="1.42628"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.85399"
                        y3="-0.38692"
                        z3="0.09258"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.66258"
                        y3="3.50177"
                        z3="0.94792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.06302"
                        y3="-2.52432"
                        z3="-1.14879"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.3070"
                        y3="3.10827"
                        z3="-1.41276"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.48048"
                        y3="-2.59175"
                        z3="1.23349"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.79142"
                        y3="3.91819"
                        z3="-0.38078"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.73073"
                        y3="-3.07985"
                        z3="-0.05283"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.92252"
                        y3="-0.4869"
                        z3="1.01887"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.17206"
                        y3="-0.49354"
                        z3="-1.27294"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.24394"
                        y3="-0.68263"
                        z3="0.62406"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.49486"
                        y3="-0.6899"
                        z3="-1.6773"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.52825"
                        y3="-0.78469"
                        z3="-0.74167"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.67129"
                        y3="0.15957"
                        z3="1.66115"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.96215"
                        y3="1.96528"
                        z3="2.28365"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.62395"
                        y3="-1.05624"
                        z3="-1.82225"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.31341"
                        y3="1.25781"
                        z3="-1.93071"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.38402"
                        y3="-1.17774"
                        z3="2.43095"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.40877"
                        y3="-0.12339"
                        z3="1.5783"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.04063"
                        y3="4.12892"
                        z3="1.75369"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.25518"
                        y3="-2.90118"
                        z3="-2.15255"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.40561"
                        y3="3.42854"
                        z3="-2.44919"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.00028"
                        y3="-3.02055"
                        z3="2.08874"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.26774"
                        y3="4.86913"
                        z3="-0.61092"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.4433"
                        y3="-3.88891"
                        z3="-0.20048"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.37767"
                        y3="-0.42232"
                        z3="-2.02716"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.04079"
                        y3="-0.75486"
                        z3="1.36441"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.71789"
                        y3="-0.76967"
                        z3="-2.74195"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.55451"
                        y3="-0.93774"
                        z3="-1.07095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C20H16FNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.2185031999998</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/C20H16FNO/c21-17-13-7-8-14-18(17)22-20(23)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,23,22,8,10,9,11,21,20,5,6,19,12,4,7,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:39FO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s5;s6;s3;s8;s9;s10;s11;s13s15;s14s16;s1s12;s12;s19;s20;s21s22;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/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-11081.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=000295204.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295204</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">19 7 7 12 29 5 6 7 24 8 10 9 11 13 25 14 26 15 27 16 28 19 20 17 30 18 31 17 32 18 33 34 35 21 22 36 23 37 23 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.3379 1.2153 1.4104 1.4286 1.0225 1.517 1.517 1.5375 1.1253 1.4035 1.4018 1.4018 1.4035 1.3975 1.0878 1.397 1.0942 1.397 1.0942 1.3975 1.0878 1.4177 1.4061 1.3984 1.0888 1.3984 1.0893 1.3984 1.0893 1.3984 1.0888 1.0882 1.0882 1.393 1.3971 1.0977 1.3987 1.0901 1.3972 1.0907 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 7 12 5 5 5 6 6 7 4 4 8 4 4 9 2 2 3 5 5 13 6 6 14 5 5 15 6 6 16 3 3 19 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 1 1 12 12 12 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">12 29 29 6 7 24 7 24 24 8 10 10 9 11 11 3 4 4 13 25 25 14 26 26 15 27 27 16 28 28 19 20 20 17 30 30 18 31 31 17 32 32 18 33 33 15 34 34 16 35 35 12 21 21 22 36 36 23 37 37 23 38 38 22 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">125.6907 118.3447 115.9646 110.3807 110.7105 107.8481 110.7122 107.848 109.245 118.8177 121.4438 119.7312 121.4438 118.8176 119.7313 122.3682 124.4251 113.2067 119.9801 120.4742 119.5445 120.0157 119.9398 120.0426 120.0157 119.9397 120.0428 119.9801 120.474 119.5447 119.8657 122.8323 117.302 120.2283 119.7951 119.9766 120.2559 119.7098 120.0343 120.2559 119.71 120.0341 120.2283 119.7954 119.9763 119.7883 120.1008 120.1109 119.7884 120.1113 120.1003 119.7493 117.5852 122.6655 120.3916 119.9085 119.6999 118.6737 120.6814 120.6448 121.0636 119.1054 119.831 119.9036 119.8161 120.2803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">12 12 29 29 7 7 29 29 6 6 7 7 24 24 5 5 7 7 24 24 5 5 6 6 24 24 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 3 3 20 20 3 3 19 19 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 1 1 12 12 12 12 36 36 19 19 37 37 20 20 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">7 7 7 7 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">2 4 2 4 19 20 19 20 8 10 8 10 8 10 9 11 9 11 9 11 2 3 2 3 2 3 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 17 30 17 30 18 31 18 31 17 32 17 32 18 33 18 33 1 21 1 21 22 36 22 36 15 34 15 34 16 35 16 35 13 34 13 34 14 35 14 35 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">0.0012 -179.9987 -179.997 0.0031 -179.9969 0.0041 0.0013 -179.9977 101.1394 -77.8771 -135.9166 45.0668 -16.4489 164.5345 77.8779 -101.1384 -45.0651 135.9186 -164.5338 16.45 -61.3795 118.6204 61.372 -118.6281 179.9968 -0.0034 -179.2013 0.3967 -0.1675 179.4305 179.261 -1.2323 0.2533 179.76 -179.2599 1.2341 -0.2524 -179.7585 179.2003 -0.3981 0.1668 -179.4316 0.0017 179.945 -179.6 0.3433 0.1737 -179.8584 179.6792 -0.3529 -0.1739 179.8583 -179.6801 0.3521 -0.0018 -179.9451 179.6003 -0.343 0.0033 -179.9967 -179.9976 0.0023 179.9968 -0.0037 -0.0022 179.9973 0.0787 -179.9635 -179.8646 0.0933 -0.0081 179.9499 -179.9759 -0.0179 0.0075 -179.9503 179.9752 0.0174 -0.0779 179.9641 179.8652 -0.0927 179.9992 -0.0006 -0.0007 179.9995 0.0005 -179.9994 -179.999 0.0011 -0.0011 179.9987 179.9987 -0.0015 0.0012 -179.9986 -179.9989 0.0013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">215</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 12495 LenP2D= 39526.</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= 262 RedAO= T EigKep= 5.92D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 7 out of a maximum of 215</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00278 0.00529 0.00543 0.01309 0.01429 0.01442 0.01531 0.01548 0.01748 0.01945 0.02026 0.02037 0.02060 0.02066 0.02082 0.02084 0.02096 0.02102 0.02103 0.02108 0.02109 0.02110 0.02113 0.02114 0.02114 0.02115 0.02116 0.02119 0.02120 0.02126 0.02129 0.02148 0.02155 0.03627 0.05829 0.06284 0.06456 0.15195 0.15460 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16027 0.18234 0.19153 0.20914 0.21942 0.22000 0.22003 0.22006 0.22007 0.22800 0.23399 0.23479 0.23554 0.24385 0.24983 0.25025 0.25474 0.27714 0.28525 0.30665 0.30967 0.32476 0.33316 0.34349 0.34384 0.34714 0.34739 0.34896 0.34898 0.34951 0.34956 0.34979 0.35004 0.35025 0.35070 0.35071 0.35489 0.38949 0.40772 0.41598 0.41599 0.41739 0.41760 0.42330 0.43649 0.43940 0.44859 0.45323 0.45375 0.45485 0.45591 0.45770 0.45924 0.45928 0.46077 0.46189 0.46508 0.48989 0.51022 0.85950</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.82664249D-07.</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">0.00085466 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000045 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="205">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="205">2.68922 2.39505 2.63333 2.67834 1.93386 2.91396 2.91359 2.92100 2.09258 2.67914 2.68010 2.67991 2.67912 2.67044 2.07404 2.66883 2.06754 2.66873 2.06749 2.67037 2.07404 2.67952 2.68359 2.67045 2.07081 2.67247 2.07092 2.67254 2.07093 2.67048 2.07079 2.07064 2.07063 2.63826 2.66995 2.06133 2.67539 2.06649 2.67144 2.06907 2.06780 2.23241 2.04951 2.00126 1.96361 1.94427 1.85826 1.94423 1.85809 1.88966 2.07375 2.13399 2.07513 2.13394 2.07364 2.07527 2.14746 2.14856 1.98717 2.10871 2.08832 2.08613 2.09908 2.08556 2.09824 2.09913 2.08589 2.09787 2.10867 2.08837 2.08613 2.04619 2.18972 2.04728 2.09431 2.09170 2.09717 2.10388 2.08639 2.09291 2.10397 2.08628 2.09294 2.09424 2.09181 2.09714 2.08509 2.09837 2.09973 2.08521 2.09965 2.09832 2.03642 2.08376 2.16300 2.08929 2.07179 2.12210 2.05953 2.09132 2.13234 2.11878 2.07442 2.08998 2.08848 2.08939 2.10532 0.00362 -3.13944 -3.13620 0.00392 -3.13489 0.00897 0.00497 -3.13436 1.79003 -1.32458 -2.29563 0.87294 -0.23898 2.92959 1.32491 -1.78862 -0.87264 2.29702 -2.92916 0.24049 -1.09792 2.04514 1.11027 -2.02986 -3.13554 0.00752 -3.10974 0.02534 0.00579 3.14087 3.11289 -0.05504 -0.00170 3.11356 -3.11212 0.05580 0.00138 -3.11388 3.10904 -0.02573 -0.00545 -3.14022 -0.00398 3.13960 -3.13907 0.00452 0.00437 -3.13684 3.11945 -0.02176 -0.00422 3.13696 -3.11929 0.02189 0.00377 -3.13964 3.13855 -0.00487 0.00086 -3.13945 3.14038 0.00006 3.13927 -0.00217 -0.00005 -3.14150 -0.00197 -3.14080 3.13763 -0.00121 -0.00607 3.13833 3.13514 -0.00365 0.00605 -3.13830 -3.13513 0.00371 0.00201 3.14080 -3.13775 0.00104 -3.14039 0.00120 -0.00011 3.14149 0.00010 -3.14140 3.14153 0.00004 0.00014 -3.14143 -3.14145 0.00016 -0.00014 3.14143 3.14135 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="205">-0.00006 -0.00029 0.00019 0.00005 -0.00001 -0.00004 -0.00001 0.00007 -0.00009 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 0.00002 0.00004 0.00003 0.00004 0.00004 0.00005 0.00003 0.00000 0.00007 0.00003 0.00010 0.00002 0.00009 0.00002 0.00007 0.00003 0.00003 0.00003 0.00009 0.00006 -0.00004 -0.00004 0.00004 0.00013 0.00001 0.00002 0.00011 -0.00007 -0.00003 0.00010 -0.00007 0.00001 -0.00010 0.00001 0.00006 0.00005 -0.00005 0.00000 -0.00005 0.00004 0.00000 0.00017 -0.00004 -0.00013 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00012 0.00009 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00006 -0.00007 -0.00001 -0.00002 -0.00005 -0.00006 0.00005 0.00004 0.00002 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="205">-0.00048 -0.00004 0.00025 -0.00002 -0.00003 0.00012 0.00011 0.00014 -0.00018 0.00010 0.00004 0.00003 0.00010 0.00006 0.00007 0.00011 0.00004 0.00011 0.00004 0.00006 0.00007 0.00014 -0.00005 0.00012 0.00004 0.00009 0.00004 0.00009 0.00004 0.00012 0.00004 0.00004 0.00004 0.00015 0.00009 -0.00003 -0.00003 0.00009 0.00015 0.00002 0.00003 0.00009 -0.00024 0.00014 -0.00042 -0.00017 0.00023 -0.00009 0.00022 0.00029 0.00005 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00008 0.00010 -0.00019 0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00016 -0.00010 0.00026 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00016 0.00026 -0.00042 0.00001 0.00005 -0.00005 0.00029 -0.00024 -0.00005 -0.00010 0.00000 0.00010 -0.00004 -0.00002 0.00006 -0.00028 0.00051 -0.00042 0.00037 -0.00024 -0.00028 -0.00010 -0.00014 -0.00132 -0.00154 -0.00191 -0.00212 -0.00151 -0.00173 0.00154 0.00133 0.00217 0.00195 0.00173 0.00152 0.00067 -0.00012 -0.00008 -0.00087 0.00031 -0.00048 0.00001 -0.00005 0.00021 0.00016 0.00007 0.00018 -0.00014 -0.00004 -0.00008 -0.00016 0.00014 0.00006 -0.00001 0.00005 -0.00022 -0.00015 -0.00014 -0.00012 -0.00009 -0.00007 0.00001 0.00005 0.00009 0.00014 0.00000 -0.00005 -0.00010 -0.00015 0.00015 0.00012 0.00009 0.00006 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00013 -0.00003 0.00011 -0.00007 0.00006 -0.00012 0.00001 0.00008 -0.00006 0.00012 -0.00002 0.00000 -0.00014 0.00003 -0.00010 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="205">0.00006 -0.00042 0.00023 0.00014 0.00000 -0.00015 -0.00008 0.00025 -0.00010 0.00003 0.00006 0.00008 0.00002 0.00003 0.00004 -0.00004 0.00006 -0.00004 0.00005 0.00002 0.00004 -0.00005 0.00000 0.00001 0.00002 0.00011 0.00001 0.00011 0.00001 0.00000 0.00002 0.00002 0.00002 0.00008 0.00002 -0.00006 -0.00006 0.00002 0.00013 0.00000 0.00002 0.00021 -0.00006 -0.00015 0.00045 -0.00029 0.00022 -0.00056 0.00020 0.00003 0.00003 0.00001 -0.00004 -0.00005 0.00008 -0.00003 0.00035 0.00007 -0.00042 0.00003 0.00004 -0.00007 0.00005 0.00006 -0.00010 0.00005 0.00005 -0.00010 0.00001 0.00005 -0.00006 -0.00018 0.00031 -0.00012 -0.00001 -0.00002 0.00003 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00020 0.00017 0.00001 0.00017 -0.00018 -0.00004 0.00014 -0.00009 0.00008 -0.00008 0.00000 -0.00009 0.00003 0.00007 -0.00031 -0.00039 -0.00005 -0.00013 0.00041 0.00049 0.00016 0.00023 0.00147 0.00156 0.00084 0.00093 0.00085 0.00094 -0.00192 -0.00179 -0.00144 -0.00131 -0.00130 -0.00117 0.00102 0.00110 0.00095 0.00103 0.00090 0.00098 -0.00015 -0.00024 -0.00024 -0.00033 0.00014 0.00032 0.00024 0.00041 -0.00008 -0.00031 -0.00021 -0.00044 0.00010 0.00019 0.00023 0.00032 0.00002 0.00021 0.00012 0.00030 0.00000 -0.00006 0.00023 0.00017 -0.00002 0.00004 -0.00020 -0.00014 -0.00004 -0.00018 -0.00013 -0.00027 0.00002 -0.00004 -0.00005 -0.00011 0.00000 0.00010 0.00007 0.00018 0.00019 0.00014 0.00001 -0.00005 0.00019 0.00015 0.00025 0.00022 -0.00019 -0.00014 -0.00026 -0.00020 -0.00017 -0.00013 -0.00002 0.00001 0.00002 -0.00003 0.00008 0.00004 -0.00001 0.00006 -0.00012 -0.00005 -0.00002 -0.00006 0.00003 -0.00002 -0.00002 0.00003 -0.00009 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="205">-0.00042 -0.00046 0.00048 0.00012 -0.00003 -0.00003 0.00004 0.00039 -0.00027 0.00013 0.00010 0.00012 0.00012 0.00009 0.00011 0.00006 0.00009 0.00007 0.00009 0.00009 0.00011 0.00008 -0.00005 0.00013 0.00007 0.00020 0.00005 0.00019 0.00005 0.00012 0.00007 0.00007 0.00007 0.00023 0.00011 -0.00008 -0.00009 0.00010 0.00028 0.00002 0.00005 0.00031 -0.00030 -0.00001 0.00003 -0.00046 0.00045 -0.00065 0.00042 0.00033 0.00008 -0.00004 -0.00004 -0.00007 0.00010 -0.00003 0.00044 0.00017 -0.00061 0.00004 0.00003 -0.00007 0.00004 0.00010 -0.00013 0.00004 0.00009 -0.00012 0.00003 0.00004 -0.00006 -0.00035 0.00021 0.00014 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00020 0.00005 -0.00025 0.00002 0.00022 -0.00023 0.00024 -0.00010 -0.00014 -0.00002 -0.00008 0.00010 -0.00013 0.00000 0.00013 -0.00059 0.00012 -0.00047 0.00024 0.00017 0.00021 0.00006 0.00009 0.00014 0.00002 -0.00107 -0.00119 -0.00066 -0.00078 -0.00038 -0.00046 0.00073 0.00065 0.00044 0.00036 0.00169 0.00098 0.00087 0.00016 0.00121 0.00050 -0.00014 -0.00029 -0.00002 -0.00017 0.00022 0.00050 0.00009 0.00037 -0.00015 -0.00047 -0.00007 -0.00038 0.00009 0.00024 0.00001 0.00016 -0.00012 0.00009 0.00003 0.00024 0.00001 -0.00001 0.00032 0.00031 -0.00002 -0.00001 -0.00031 -0.00029 0.00011 -0.00007 -0.00004 -0.00022 0.00000 -0.00007 -0.00003 -0.00010 0.00003 0.00015 0.00007 0.00018 0.00019 0.00027 -0.00002 0.00006 0.00011 0.00021 0.00013 0.00023 -0.00012 -0.00020 -0.00013 -0.00022 -0.00017 -0.00027 0.00001 -0.00009 0.00000 -0.00004 0.00008 0.00003 -0.00001 0.00004 -0.00013 -0.00008 -0.00002 -0.00006 0.00003 -0.00001 -0.00001 0.00003 -0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="205">2.68881 2.39459 2.63381 2.67846 1.93383 2.91394 2.91363 2.92139 2.09230 2.67927 2.68020 2.68003 2.67925 2.67053 2.07415 2.66889 2.06763 2.66879 2.06758 2.67045 2.07416 2.67960 2.68354 2.67058 2.07087 2.67267 2.07097 2.67273 2.07099 2.67060 2.07086 2.07071 2.07070 2.63850 2.67006 2.06125 2.67530 2.06659 2.67172 2.06909 2.06785 2.23272 2.04921 2.00126 1.96364 1.94381 1.85871 1.94357 1.85852 1.88999 2.07383 2.13395 2.07510 2.13387 2.07374 2.07525 2.14790 2.14873 1.98656 2.10875 2.08835 2.08606 2.09912 2.08566 2.09811 2.09917 2.08597 2.09775 2.10869 2.08840 2.08607 2.04584 2.18993 2.04742 2.09429 2.09168 2.09721 2.10385 2.08638 2.09295 2.10395 2.08627 2.09297 2.09423 2.09178 2.09718 2.08508 2.09837 2.09972 2.08521 2.09966 2.09831 2.03662 2.08381 2.16275 2.08931 2.07200 2.12187 2.05977 2.09122 2.13220 2.11877 2.07434 2.09007 2.08835 2.08939 2.10545 0.00303 -3.13932 -3.13667 0.00416 -3.13471 0.00918 0.00503 -3.13426 1.79018 -1.32456 -2.29670 0.87175 -0.23964 2.92881 1.32452 -1.78909 -0.87191 2.29766 -2.92873 0.24085 -1.09623 2.04612 1.11114 -2.02970 -3.13433 0.00802 -3.10988 0.02505 0.00577 3.14070 3.11311 -0.05454 -0.00160 3.11393 -3.11227 0.05534 0.00131 -3.11426 3.10913 -0.02549 -0.00544 -3.14006 -0.00410 3.13969 -3.13904 0.00475 0.00438 -3.13685 3.11977 -0.02146 -0.00424 3.13696 -3.11960 0.02160 0.00388 -3.13971 3.13851 -0.00508 0.00087 -3.13953 3.14035 -0.00004 3.13930 -0.00202 0.00001 -3.14131 -0.00178 -3.14054 3.13761 -0.00115 -0.00596 3.13854 3.13527 -0.00342 0.00593 -3.13850 -3.13526 0.00349 0.00184 3.14053 -3.13774 0.00095 -3.14039 0.00116 -0.00003 3.14152 0.00008 -3.14135 3.14140 -0.00003 0.00013 -3.14149 -3.14142 0.00015 -0.00016 3.14146 3.14128 -0.00029</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">0.000295 0.000044 0.003306 0.000855</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">-6.884999e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">19 7 7 12 29 5 6 7 24 8 10 9 11 13 25 14 26 15 27 16 28 19 20 17 30 18 31 17 32 18 33 34 35 21 22 36 23 37 23 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4231 1.2674 1.3935 1.4173 1.0234 1.542 1.5418 1.5457 1.1073 1.4177 1.4182 1.4181 1.4177 1.4131 1.0975 1.4123 1.0941 1.4122 1.0941 1.4131 1.0975 1.4179 1.4201 1.4131 1.0958 1.4142 1.0959 1.4142 1.0959 1.4132 1.0958 1.0957 1.0957 1.3961 1.4129 1.0908 1.4158 1.0935 1.4137 1.0949 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 7 12 5 5 5 6 6 7 4 4 8 4 4 9 2 2 3 5 5 13 6 6 14 5 5 15 6 6 16 3 3 19 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 1 1 12 12 12 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">12 29 29 6 7 24 7 24 24 8 10 10 9 11 11 3 4 4 13 25 25 14 26 26 15 27 27 16 28 28 19 20 20 17 30 30 18 31 31 17 32 32 18 33 33 15 34 34 16 35 35 12 21 21 22 36 36 23 37 37 23 38 38 22 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">127.9078 117.4283 114.6639 112.5066 111.3987 106.4706 111.3959 106.4608 108.2696 118.8171 122.2689 118.8964 122.2658 118.8108 118.9044 123.0404 123.1033 113.8562 120.8202 119.6522 119.5265 120.2684 119.494 120.2204 120.2712 119.5124 120.1991 120.8177 119.6546 119.5265 117.2379 125.4617 117.3003 119.9954 119.8458 120.1587 120.5435 119.5414 119.9151 120.5487 119.5349 119.9164 119.9909 119.8516 120.1574 119.4668 120.2276 120.3054 119.4738 120.3012 120.2248 116.6783 119.3907 123.931 119.7077 118.7046 121.5877 118.0023 119.8237 122.174 121.3974 118.8558 119.7468 119.6612 119.713 120.6258</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">12 12 29 29 7 7 29 29 6 6 7 7 24 24 5 5 7 7 24 24 5 5 6 6 24 24 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 3 3 20 20 3 3 19 19 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 1 1 12 12 12 12 36 36 19 19 37 37 20 20 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">7 7 7 7 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">2 4 2 4 19 20 19 20 8 10 8 10 8 10 9 11 9 11 9 11 2 3 2 3 2 3 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 17 30 17 30 18 31 18 31 17 32 17 32 18 33 18 33 1 21 1 21 22 36 22 36 15 34 15 34 16 35 16 35 13 34 13 34 14 35 14 35 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">0.2071 -179.8769 -179.6912 0.2248 -179.6159 0.5139 0.2848 -179.5854 102.5614 -75.8927 -131.53 50.0159 -13.6925 167.8533 75.9115 -102.4805 -49.9986 131.6094 -167.8287 13.7793 -62.9063 117.1778 63.6137 -116.3022 -179.653 0.4311 -178.175 1.4516 0.332 179.9587 178.3556 -3.1534 -0.0974 178.3937 -178.3113 3.1971 0.0792 -178.4123 178.1346 -1.4744 -0.3122 -179.9212 -0.2283 179.8859 -179.8554 0.2588 0.2506 -179.7275 178.7311 -1.247 -0.2416 179.7348 -178.7222 1.2542 0.2161 -179.8883 179.8256 -0.2789 0.0496 -179.8775 179.9306 0.0036 179.867 -0.1243 -0.0031 -179.9945 -0.1126 -179.9548 179.7729 -0.0693 -0.3478 179.8129 179.6302 -0.2091 0.3467 -179.8112 -179.6295 0.2125 0.1153 179.9546 -179.78 0.0593 -179.9313 0.0689 -0.0061 179.994 0.0055 -179.9887 179.9967 0.0024 0.0081 -179.9908 -179.992 0.0091 -0.0081 179.9908 179.9861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.675268"
                                 y3="-0.392364"
                                 z3="2.330356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.419088"
                                 y3="-0.132962"
                                 z3="-1.457455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.520413"
                                 y3="-0.18591"
                                 z3="0.563845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.919879"
                                 y3="0.141505"
                                 z3="0.563822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.562953"
                                 y3="1.469315"
                                 z3="0.210865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.89397"
                                 y3="-0.996913"
                                 z3="0.326444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.370726"
                                 y3="-0.069588"
                                 z3="-0.244771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.050633"
                                 y3="2.281356"
                                 z3="1.246568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.148366"
                                 y3="-1.484814"
                                 z3="-0.962812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.695899"
                                 y3="1.886369"
                                 z3="-1.120806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.565338"
                                 y3="-1.553293"
                                 z3="1.426278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.853989"
                                 y3="-0.386918"
                                 z3="0.092576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.662578"
                                 y3="3.501766"
                                 z3="0.947923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.063016"
                                 y3="-2.524318"
                                 z3="-1.148789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.307001"
                                 y3="3.108274"
                                 z3="-1.412761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.480484"
                                 y3="-2.591752"
                                 z3="1.233493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.791421"
                                 y3="3.918194"
                                 z3="-0.380782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.730734"
                                 y3="-3.07985"
                                 z3="-0.052825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.922518"
                                 y3="-0.486901"
                                 z3="1.018867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.172063"
                                 y3="-0.493536"
                                 z3="-1.272944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.243936"
                                 y3="-0.682629"
                                 z3="0.624057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.494859"
                                 y3="-0.689897"
                                 z3="-1.677303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.528248"
                                 y3="-0.784692"
                                 z3="-0.741671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.671291"
                                 y3="0.159565"
                                 z3="1.661153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.962151"
                                 y3="1.965277"
                                 z3="2.283652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.623952"
                                 y3="-1.056237"
                                 z3="-1.822253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.313408"
                                 y3="1.257808"
                                 z3="-1.930706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.384018"
                                 y3="-1.177742"
                                 z3="2.430948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.408767"
                                 y3="-0.123392"
                                 z3="1.578296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.040629"
                                 y3="4.128923"
                                 z3="1.753685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.255185"
                                 y3="-2.901175"
                                 z3="-2.15255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.405612"
                                 y3="3.428544"
                                 z3="-2.449192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.000281"
                                 y3="-3.020552"
                                 z3="2.088736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.267736"
                                 y3="4.869132"
                                 z3="-0.610924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.443299"
                                 y3="-3.888907"
                                 z3="-0.20048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.377666"
                                 y3="-0.422319"
                                 z3="-2.027159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.04079"
                                 y3="-0.754863"
                                 z3="1.36441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.717892"
                                 y3="-0.769665"
                                 z3="-2.741947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.554511"
                                 y3="-0.93774"
                                 z3="-1.070945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C20H16FNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.2185031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16FNO/c21-17-13-7-8-14-18(17)22-20(23)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,23,22,8,10,9,11,21,20,5,6,19,12,4,7,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:39FO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s5;s6;s3;s8;s9;s10;s11;s13s15;s14s16;s1s12;s12;s19;s20;s21s22;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3528724 0.1554072 0.1314649</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="262">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.1130 -130.1187 -122.5454</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2992 -4.1366 0.9089</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8127 -5.1930 2.3804 -1.2992 -4.1366 0.9089</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">110.4606 26.5796 -5.0877 -55.2219 -30.6239 -11.1864 -15.8211 3.1267 -3.1189 3.3180</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6825.9417 -2854.1295 -1104.0717 279.8113 -11.5772 268.0637 26.9873 -3.5911 36.3666 -1588.7565 -1336.5608 -634.4108 23.7238 38.4788 91.9156</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="3.422063"
                                 y3="-0.394109"
                                 z3="2.354978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.399648"
                                 y3="-0.129756"
                                 z3="-1.614023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.524846"
                                 y3="-0.196208"
                                 z3="0.436235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.916396"
                                 y3="0.139643"
                                 z3="0.467063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.560952"
                                 y3="1.505069"
                                 z3="0.154119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.898295"
                                 y3="-1.033845"
                                 z3="0.277414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.379719"
                                 y3="-0.072242"
                                 z3="-0.348079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.959243"
                                 y3="2.335782"
                                 z3="1.231742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.257941"
                                 y3="-1.520323"
                                 z3="-1.005215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.797995"
                                 y3="1.944005"
                                 z3="-1.173499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.486896"
                                 y3="-1.624329"
                                 z3="1.424076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.85965"
                                 y3="-0.394911"
                                 z3="0.003102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.588787"
                                 y3="3.578348"
                                 z3="0.993724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.18899"
                                 y3="-2.574739"
                                 z3="-1.131307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.422724"
                                 y3="3.188042"
                                 z3="-1.411144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.422132"
                                 y3="-2.676067"
                                 z3="1.297482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.824076"
                                 y3="4.008725"
                                 z3="-0.331562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.777738"
                                 y3="-3.154725"
                                 z3="0.016293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.858199"
                                 y3="-0.498775"
                                 z3="1.004432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.28053"
                                 y3="-0.496004"
                                 z3="-1.34942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.214402"
                                 y3="-0.69238"
                                 z3="0.735446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.648316"
                                 y3="-0.692031"
                                 z3="-1.64431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.616047"
                                 y3="-0.790953"
                                 z3="-0.618559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.651509"
                                 y3="0.15652"
                                 z3="1.542126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.782417"
                                 y3="2.007989"
                                 z3="2.264148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.79008"
                                 y3="-1.0894"
                                 z3="-1.895415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.470982"
                                 y3="1.323148"
                                 z3="-2.012897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.21839"
                                 y3="-1.256555"
                                 z3="2.422692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.409042"
                                 y3="-0.141263"
                                 z3="1.451529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.891743"
                                 y3="4.206926"
                                 z3="1.838671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.454948"
                                 y3="-2.944413"
                                 z3="-2.128084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.596088"
                                 y3="3.517339"
                                 z3="-2.441912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.868734"
                                 y3="-3.119751"
                                 z3="2.194421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.311262"
                                 y3="4.971838"
                                 z3="-0.520506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.501957"
                                 y3="-3.970575"
                                 z3="-0.086288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.53123"
                                 y3="-0.419187"
                                 z3="-2.138414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.927942"
                                 y3="-0.762947"
                                 z3="1.561102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.957414"
                                 y3="-0.76784"
                                 z3="-2.691941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.672128"
                                 y3="-0.942947"
                                 z3="-0.861321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C20H16FNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.2185031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16FNO/c21-17-13-7-8-14-18(17)22-20(23)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,23,22,8,10,9,11,21,20,5,6,19,12,4,7,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:39FO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s5;s6;s3;s8;s9;s10;s11;s13s15;s14s16;s1s12;s12;s19;s20;s21s22;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.995783 0.000000 2.705582 2.339667 0.000000 4.761443 2.476987 2.464428 0.000000 5.768977 3.105307 3.534980 1.542004 0.000000 5.747325 3.110539 3.527713 1.541807 2.564193 0.000000 4.082398 1.267407 1.393496 1.545725 2.550748 2.550543 0.000000 6.137786 4.443154 4.379803 2.548586 1.417741 3.502691 3.710142 0.000000 6.694902 3.060572 4.259171 2.592843 3.314038 1.418148 3.079938 4.467968 0.000000 6.720560 3.053552 4.267672 2.593142 1.418247 3.314031 3.080423 2.442267 3.498777 0.000000 6.107030 4.449262 4.371434 2.548321 3.501899 1.417729 3.710389 3.999736 2.442273 4.467101 0.000000 2.418188 2.955844 1.417318 3.841814 4.813985 4.808485 2.525372 5.673444 5.336010 5.343086 5.667115 0.000000 7.332376 5.429651 5.610707 3.859916 2.461679 4.718284 4.892777 1.413134 5.486498 2.827239 5.221440 6.815686 0.000000 7.785587 4.369128 5.507708 3.884243 4.576862 2.454535 4.428501 5.586545 1.412284 4.728182 2.815350 6.528751 6.537314 0.000000 7.821574 4.360588 5.518085 3.884511 2.454608 4.577181 4.428684 2.815316 4.728703 1.412229 5.585831 6.537670 2.441987 5.820234 0.000000 7.291683 5.437514 5.600361 3.859602 4.717326 2.461607 4.893040 5.221397 2.827278 5.485311 1.413098 6.807340 6.316996 2.442056 6.536302 0.000000 8.100414 5.400382 6.097876 4.387123 2.845991 5.162890 5.188339 2.447569 5.598632 2.454540 5.909929 7.197830 1.413141 6.641894 1.414249 6.906366 0.000000 8.057766 5.409152 6.086590 4.386722 5.162055 2.845808 5.188345 5.910152 2.454493 5.597503 2.447496 7.188301 6.906754 1.414211 6.641110 1.413158 7.235018 0.000000 1.423076 4.353626 2.420523 4.846968 5.840002 5.826842 3.756467 6.475262 6.518391 6.534760 6.457802 1.417938 7.628019 7.650744 7.673176 7.604584 8.170388 8.144816 0.000000 3.708501 2.916099 2.522076 4.617125 5.450218 5.454915 3.097897 6.491273 5.642905 5.637021 6.498354 1.420097 7.519278 6.798780 6.789928 7.528907 7.654726 7.665059 2.423701 0.000000 2.433994 5.386873 3.734774 6.192816 7.146478 7.135604 4.993271 7.802388 7.716949 7.730996 7.787986 2.483882 8.899189 8.811642 8.831264 8.879223 9.373154 9.350877 1.396109 2.850454 0.000000 4.193657 4.285820 3.785574 6.009625 6.827636 6.831396 4.503918 7.816595 6.985048 6.980349 7.822750 2.449810 8.807441 8.076579 8.069012 8.816046 8.925080 8.934251 2.770824 1.412878 2.446159 0.000000 3.716581 5.351537 4.266642 6.687107 7.574831 7.571466 5.292338 8.401494 7.917144 7.921866 8.397890 2.853250 9.434487 8.998527 9.004579 9.429398 9.713648 9.707402 2.410290 2.464912 1.415756 1.413667 0.000000 4.190215 3.338886 2.466563 1.107344 2.138279 2.137977 2.165326 2.560408 3.446937 3.447340 2.560079 3.873101 3.970227 4.587574 4.587934 3.969855 4.803149 4.802689 4.588681 4.924201 5.981661 6.241919 6.696904 0.000000 5.732795 4.936757 4.374670 2.733171 2.180411 3.635010 3.978180 1.097532 4.833616 3.438277 3.794172 5.695178 2.174910 5.874432 3.912836 5.056034 3.438853 5.973924 6.299786 6.705318 7.654045 7.995029 8.419106 2.286527 0.000000 6.761339 2.407282 4.150074 2.802709 3.314266 2.176231 2.852523 4.641077 1.094095 3.118137 3.433763 5.070175 5.547335 2.178772 4.351008 3.921186 5.431912 3.445429 6.376598 5.134327 7.492784 6.455532 7.521312 3.829537 5.186120 0.000000 6.780059 2.401934 4.157123 2.803294 2.176500 3.314142 2.853739 3.433877 3.117700 1.094071 4.640311 5.076451 3.921120 4.349974 2.178475 5.546108 3.445298 5.430477 6.389355 5.130924 7.504005 6.453109 7.525927 3.830242 4.342708 2.436393 0.000000 5.706409 4.941545 4.368314 2.732954 3.633898 2.180431 3.978685 3.793468 3.438268 4.832484 1.097536 5.690636 5.055238 3.912874 5.873201 2.174880 5.972934 3.438804 6.285748 6.711586 7.642740 8.000677 8.416911 2.286328 3.297341 4.342515 5.185358 0.000000 2.220902 3.227479 1.023354 2.540815 3.635182 3.621289 2.074334 4.186813 4.624302 4.639418 4.168761 2.065561 5.479756 5.808162 5.827659 5.457949 6.190405 6.167945 2.515170 3.387274 3.911172 4.514472 4.733524 2.083927 3.932563 4.726032 4.737224 3.917307 0.000000 7.829447 6.446795 6.392235 4.725050 3.450906 5.557890 5.813400 2.176948 6.425789 3.923043 5.859976 7.591096 1.095824 7.409461 3.437935 6.924578 2.180316 7.635440 8.270508 8.389185 9.535717 9.642792 10.168543 4.638144 2.499391 6.573290 5.016903 5.535712 6.128081 0.000000 8.596231 4.800465 6.239128 4.763448 5.347295 3.443814 5.111014 6.434751 2.172946 5.249130 3.911213 7.135550 7.283016 1.095882 6.259912 3.436218 7.209134 2.178710 8.323216 7.208862 9.403674 8.424378 9.444523 5.562869 6.827543 2.503397 4.707596 5.008743 6.658054 8.197194 0.000000 8.632944 4.791778 6.249500 4.763647 3.443852 5.347422 5.111228 3.911187 5.249426 2.172833 6.433859 7.144849 3.436185 6.259603 1.095890 7.281737 2.178765 7.208017 8.346513 7.199660 9.424494 8.416433 9.451199 5.563188 5.008712 4.708540 2.502877 6.826206 6.677224 4.345842 6.526130 0.000000 7.785283 6.454719 6.381930 4.724798 5.556766 3.450876 5.813860 5.859671 3.923072 6.424365 2.176969 7.582730 6.924194 3.437957 7.408056 1.095814 7.634597 2.180308 8.245671 8.399693 9.514415 9.652451 10.163524 4.637885 5.536361 5.016960 6.571917 2.499448 6.105588 7.400085 4.345804 8.195497 0.000000 9.077415 6.402569 7.142268 5.482772 3.941724 6.221044 6.252664 3.441964 6.594890 3.447339 6.926067 8.194896 2.180980 7.572242 2.182810 7.861795 1.095736 8.157621 9.146268 8.604424 10.312503 9.833475 10.626204 5.875034 4.344659 6.398670 4.350495 6.974931 7.232842 2.515314 8.079108 2.513731 8.553094 0.000000 9.030005 6.411833 7.130304 5.482366 6.220127 3.941537 6.252703 6.926235 3.447285 6.593611 3.441881 8.184536 7.862117 2.182729 7.571278 2.180962 8.157492 1.095732 9.117855 8.615989 10.287344 9.843972 10.619196 5.874573 6.975935 4.350677 6.397041 4.344602 7.208913 8.553933 2.513596 8.077757 2.515254 9.031780 0.000000 4.580915 2.214137 2.773327 4.357399 5.069953 5.082787 2.820403 6.253971 5.043095 5.025726 6.270988 2.166688 7.211459 6.195288 6.171117 7.234737 7.179862 7.206179 3.412427 1.090808 3.941207 2.191035 3.458939 4.899759 6.624295 4.379721 4.366828 6.638054 3.771504 8.162522 6.497016 6.471301 8.186944 8.112675 8.141825 0.000000 2.654376 6.406589 4.579713 6.989746 7.950285 7.935441 5.908030 8.480465 8.612101 8.631090 8.459920 3.460813 9.576190 9.677298 9.704544 9.547429 10.146371 10.114705 2.159514 3.943499 1.093538 3.452120 2.202041 6.643414 8.223260 8.462974 8.477578 8.206626 4.562779 10.127365 10.315401 10.344276 10.096062 11.071754 11.035650 5.034107 0.000000 5.288513 4.726764 4.679185 6.730860 7.466946 7.475866 5.189686 8.536270 7.447995 7.436082 8.549440 3.435542 9.456142 8.489074 8.470885 9.474894 9.430724 9.451700 3.865727 2.165225 3.437836 1.094906 2.175602 7.088144 8.814384 6.801950 6.793939 8.825558 5.491074 10.338473 8.707655 8.687961 10.359001 10.297089 10.321175 2.512831 4.362375 0.000000 4.605293 6.369604 5.360577 7.779608 8.649134 8.646221 6.373065 9.467394 8.949872 8.954045 9.464409 3.947475 10.471287 9.998865 10.004185 10.467007 10.722761 10.717363 3.405366 3.455566 2.176560 2.184456 1.094232 7.785952 9.484509 8.526416 8.530625 9.482848 5.804485 11.192801 10.400396 10.406356 11.188647 11.609001 11.602905 4.364897 2.540540 2.514374 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3378241 0.1542500 0.1292846</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= 251 251 251 252 253 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 14535 NPrTT= 75222 LenC2= 12443 LenP2D= 39242.</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= 262 RedAO= T EigKep= 6.49D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 250 250 251 252 253 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-999.876812550739</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-999.838994083900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037818466838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.13953400988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300539925976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.15116225766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011628247783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.25455658534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103394327676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.25995065929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005394073953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26061392777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000663268483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26070771217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093784393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26071394815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006235982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26081547157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101523427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26081557362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26081588543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26081612403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26081614043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26081614173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26081614181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26081614187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26081614186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1000.26081614</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">9.962549541908e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.838041296811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.088653334091e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845127.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227704 IEndB=      227704 NGot=   939524096 MDV=   345774562</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774562 LenY=   345705477</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.45123417e-02 1.28295247e-02 4.86437181e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018589008 0.005230968 0.058529039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002116617 -0.003004315 -0.069483975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005325130 -0.000712012 -0.000416816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007870225 -0.000552223 0.011382560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004793351 -0.001722229 0.004652231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005209365 0.000816354 0.004516984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010548534 0.002109192 0.074282271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000283154 -0.000116674 0.002953894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002644943 0.003496115 -0.011190228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001512989 -0.005062199 -0.010786509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000370168 0.000297443 0.002897139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010048710 0.001624334 0.005958674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004321152 0.006108126 0.007832979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001536792 -0.002954498 -0.008406751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000814439 0.002475423 -0.008703673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005689718 -0.004026028 0.008319000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004618911 0.009405393 -0.002121458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006997288 -0.008017656 -0.001280966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009537038 -0.003447723 -0.046135245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008388726 0.000403734 -0.015681200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003866662 -0.000488891 0.000868702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002635551 -0.000767786 -0.009172213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011291004 -0.001665092 -0.003605387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002198819 -0.000234325 -0.011110487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001372428 -0.002507930 0.005610111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000071605 -0.000932688 0.000869570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175981 0.001022549 0.000720206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002042696 0.002565947 0.005390183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000761235 0.000014868 -0.000497277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001728752 0.002979385 0.003552382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000843606 -0.001599819 -0.004072508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000446497 0.001376295 -0.004207697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002395827 -0.002083470 0.003797830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002291093 0.004662346 -0.000904708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003447811 -0.003961620 -0.000509161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003676932 -0.000192202 0.005868559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282713 0.000229426 0.004044914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000328018 -0.000176314 -0.002837707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004105153 -0.000592205 -0.000923260</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074282271</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012713026</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27648132401</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27657592457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094600561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27657572715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000197419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27658199726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006270103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27658032438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001672871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27658274857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002424187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27658271472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27658279489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27658279518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27658279545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27658279545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1000.27658280</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.951825706630e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.795899770917e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.068243413905e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845127.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227704 IEndB=      227704 NGot=   939524096 MDV=   345774562</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774562 LenY=   345705477</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-24.291138 -18.751364 -14.057795 -10.019855 -9.998619 -9.973163 -9.936075 -9.926975 -9.921698 -9.921604 -9.921467 -9.917972 -9.916408 -9.907597 -9.907510 -9.906899 -9.906798 -9.905396 -9.905306 -9.904682 -9.904555 -9.900261 -9.900095 -1.116309 -0.966067 -0.878765 -0.793725 -0.786352 -0.772758 -0.730555 -0.696942 -0.691124 -0.674633 -0.674075 -0.671529 -0.636072 -0.596918 -0.569941 -0.553320 -0.541329 -0.539590 -0.538912 -0.523810 -0.507286 -0.475478 -0.466985 -0.458929 -0.445687 -0.431731 -0.423264 -0.416385 -0.411996 -0.407568 -0.399859 -0.396333 -0.389067 -0.388473 -0.376229 -0.373356 -0.370402 -0.359899 -0.358392 -0.346573 -0.336055 -0.326836 -0.326767 -0.320757 -0.318612 -0.310049 -0.300071 -0.299920 -0.295565 -0.282472 -0.236368 -0.234754 -0.227202 -0.223446 -0.214348 -0.211762 -0.209869 -0.067883 -0.047853 -0.046084 -0.042673 -0.031459 -0.029698 -0.008754 0.017624 0.052073 0.084454 0.090109 0.095471 0.099806 0.109519 0.114278 0.119421 0.120153 0.128254 0.132193 0.133863 0.136806 0.137802 0.143695 0.147015 0.156141 0.164989 0.173153 0.177828 0.191361 0.194833 0.195814 0.205585 0.210862 0.215571 0.221898 0.229604 0.235018 0.247091 0.249342 0.258566 0.266096 0.272234 0.275486 0.277063 0.282854 0.286159 0.297779 0.299983 0.300429 0.304705 0.315649 0.323397 0.331309 0.335615 0.339005 0.340180 0.345518 0.355879 0.356178 0.357923 0.360178 0.368724 0.369044 0.372836 0.378601 0.381119 0.383254 0.383472 0.385401 0.392513 0.394671 0.401522 0.404443 0.412862 0.413974 0.419019 0.419241 0.425003 0.431967 0.436466 0.445579 0.458834 0.470399 0.470881 0.480527 0.484491 0.493639 0.494218 0.508805 0.527322 0.547013 0.549584 0.562980 0.566936 0.589507 0.598099 0.599914 0.602492 0.610437 0.618216 0.621777 0.625958 0.640200 0.646383 0.647851 0.665711 0.681188 0.688468 0.697951 0.698255 0.725504 0.740364 0.740642 0.794119 0.812755 0.836845 0.837239 0.847163 0.885630 0.890624 0.894606 0.904153 0.912192 0.918199 0.923845 0.930842 0.934851 0.939464 0.972690 0.984772 1.002166 1.004819 1.020198 1.033576 1.048125 1.059945 1.071343 1.087918 1.095061 1.101456 1.138380 1.142093 1.152682 1.168600 1.193178 1.199613 1.224141 1.243879 1.299669 1.320642 1.358029 1.370631 1.397903 1.439101 1.496006 1.523452 1.525224 1.749645 1.920624 22.251613 22.285941 22.375547 22.484259 22.521350 22.549960 22.555622 22.561535 22.563585 22.570040 22.617616 22.640142 22.646335 22.660104 22.685640 22.691361 22.706524 22.753668 22.770900 22.795164 31.492599 41.565331 52.973713</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">37.168146 29.116831 22.044330 15.957020 15.955994 15.955777 15.954968 15.954602 15.955236 15.955786 15.956226 15.955806 15.954617 15.954905 15.954907 15.955888 15.955898 15.956077 15.956100 15.955782 15.955788 15.954319 15.954325 3.669402 2.445377 2.146240 1.575868 1.505222 1.493659 1.525876 1.684455 1.804433 1.594372 1.626104 1.630000 1.672574 1.588142 1.713689 1.398766 1.493469 1.492779 1.616506 1.631990 1.564996 1.801642 0.980519 1.438617 1.297504 1.608830 1.483800 1.501806 1.387629 1.678153 1.305903 1.447095 1.577238 1.538486 1.392193 1.432666 1.209867 2.266737 1.618923 1.683291 1.605580 1.202495 1.499855 1.989739 1.042168 1.327880 1.376837 1.359234 1.419102 1.652929 1.393891 1.466381 1.120894 1.153687 1.236384 2.092590 1.687492 1.797897 1.561603 1.442276 1.329031 1.458513 1.521029 1.927915 2.417870 1.467413 1.467789 1.499043 1.910885 1.222513 1.729777 1.341679 1.497557 1.810503 1.208514 1.297565 1.124267 1.291408 1.152262 1.433282 1.378290 1.236051 1.390714 1.587257 1.629394 1.729741 1.495691 1.245091 1.009319 1.348046 1.186618 1.126401 1.010873 1.308706 1.300166 1.157305 1.406661 1.230329 1.544604 1.560953 1.457599 1.293762 1.723868 1.310478 1.432922 1.394010 1.270252 1.776511 1.361635 1.757168 1.733391 1.469403 1.600756 1.860781 1.742218 2.088170 1.545616 1.668168 2.117717 1.762669 1.771889 1.729783 2.003970 1.728382 1.525758 1.445810 1.548721 1.846840 1.828879 1.905476 2.432302 1.627187 1.848593 2.230466 1.883204 1.856733 2.297353 2.283691 1.980813 1.595067 2.027843 1.775837 1.604111 2.519178 2.268410 2.299621 1.831742 1.718322 2.332864 1.651807 2.159659 2.413944 2.615043 2.028879 2.125167 2.549213 2.718068 3.238000 2.675005 2.039517 2.219303 2.032235 1.775760 1.954276 3.006491 2.574030 2.008064 2.995597 2.329470 2.367314 2.542937 2.895755 2.656535 2.479608 2.562145 2.891202 3.135339 3.016003 2.881938 2.967954 2.942052 2.984938 2.932541 2.956977 2.968059 2.881868 2.882149 2.966044 3.020485 3.001870 2.957587 3.067346 2.880222 2.959782 2.897187 2.831717 2.786093 2.746492 2.686953 2.721135 2.843170 2.747770 2.570620 2.692592 2.802063 2.808752 2.968630 2.866777 3.146202 2.759612 2.917154 3.208037 3.402671 3.019562 5.179371 6.426047 57.409542 57.409968 57.405195 57.400419 57.407356 57.406139 57.406420 57.407364 57.407210 57.405497 57.394049 57.397429 57.396180 57.395049 57.397869 57.396258 57.393021 57.382224 57.382731 57.384300 80.071267 105.843600 135.434440</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.951825706630D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3027.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T16:40:42.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">F O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.180321 -0.235749 -0.470027 -0.595144 0.516528 0.516636 0.239389 -0.436660 -0.351221 -0.351114 -0.436721 0.267143 -0.229330 -0.249901 -0.249964 -0.229326 -0.247834 -0.247871 0.140498 -0.286197 -0.345212 -0.251063 -0.208812 0.191932 0.227554 0.269104 0.269019 0.227572 0.320646 0.228062 0.229724 0.229754 0.228058 0.232220 0.232236 0.312862 0.255240 0.232871 0.235420</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="75">-9.97316 -9.93607 -9.92697 -9.92170 -9.92160 -9.92147 -9.91797 -9.91641 -9.90760 -9.90751 -9.90690 -9.90680 -9.90540 -9.90531 -9.90468 -9.90456 -9.90026 -9.90010 -1.11631 -0.96607 -0.87877 -0.79372 -0.78635 -0.77276 -0.73055 -0.69694 -0.69112 -0.67463 -0.67407 -0.67153 -0.63607 -0.59692 -0.56994 -0.55332 -0.54133 -0.53959 -0.53891 -0.52381 -0.50729 -0.47548 -0.46699 -0.45893 -0.44569 -0.43173 -0.42326 -0.41638 -0.41200 -0.40757 -0.39986 -0.39633 -0.38907 -0.38847 -0.37623 -0.37336 -0.37040 -0.35990 -0.35839 -0.34657 -0.33606 -0.32684 -0.32677 -0.32076 -0.31861 -0.31005 -0.30007 -0.29992 -0.29557 -0.28247 -0.23637 -0.23475 -0.22720 -0.22345 -0.21435 -0.21176 -0.20987</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="262">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="262">1.13098 0.86134 1.02365 0.92194 1.38688 1.40013 1.12899 0.49040 0.51111 0.36679 1.13249 0.85919 0.96887 0.87358 1.31399 1.03729 1.03360 0.44623 0.38954 0.21225 1.15913 0.83110 0.82471 0.74103 0.96689 1.15326 1.00362 0.11854 0.47141 0.17370 1.17423 0.81386 0.71013 0.79894 0.86920 0.87948 0.90892 0.12132 0.10450 0.18487 1.17442 0.81393 0.75523 0.39052 0.79462 0.85255 0.92430 0.13618 -0.08988 -0.25076 1.17442 0.81393 0.75531 0.39003 0.81810 0.82857 0.92488 0.04338 -0.00107 -0.24733 1.17456 0.81396 0.78527 0.30047 0.87938 0.73175 0.85736 0.09021 0.14600 0.00243 1.17440 0.81405 0.75240 0.54540 0.79772 0.88857 0.92532 0.22337 0.11238 0.19270 1.17438 0.81401 0.75308 0.56133 0.83141 0.84908 0.93464 0.14283 0.12444 0.16656 1.17438 0.81401 0.75311 0.56138 0.78771 0.89612 0.93126 0.18674 0.09498 0.15106 1.17440 0.81405 0.75240 0.54539 0.83484 0.85320 0.92361 0.18228 0.16127 0.18480 1.17432 0.81411 0.76258 0.30402 0.81961 0.83308 0.94368 -0.08357 0.20814 -0.08843 1.17442 0.81415 0.75538 0.52270 0.78772 0.88806 0.92849 0.20551 0.09465 0.05483 1.17442 0.81411 0.75525 0.52734 0.82425 0.84530 0.93392 0.13875 0.11884 0.10388 1.17442 0.81411 0.75523 0.52740 0.78349 0.88409 0.93594 0.19978 0.04515 0.11687 1.17442 0.81415 0.75539 0.52274 0.82806 0.84593 0.93024 0.15635 0.12861 0.07001 1.17442 0.81417 0.75533 0.53692 0.79115 0.90074 0.91058 0.22514 0.15941 -0.02393 1.17442 0.81417 0.75533 0.53693 0.83593 0.85673 0.90983 0.19914 0.18849 -0.02709 1.17447 0.81387 0.77373 0.35394 0.95002 0.87700 0.67281 0.01213 0.20536 0.04571 1.17436 0.81408 0.75437 0.54247 0.94327 0.76414 0.91354 0.05779 0.22754 0.11458 1.17434 0.81414 0.75190 0.53540 0.90616 0.78577 0.94163 0.07744 0.24695 0.09219 1.17440 0.81413 0.75425 0.53824 0.90720 0.75945 0.94074 -0.02163 0.24059 0.11797 1.17440 0.81418 0.75499 0.52362 0.93989 0.76777 0.89838 0.13415 0.24430 -0.03579 0.51811 0.29116 0.51695 0.26332 0.51156 0.22321 0.51150 0.22326 0.51694 0.26329 0.48945 0.17928 0.51619 0.25887 0.51606 0.25855 0.51607 0.25857 0.51618 0.25881 0.51593 0.25557 0.51592 0.25553 0.50462 0.18131 0.50917 0.23469 0.51474 0.25332 0.51457 0.24942</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">F O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.222215 -0.267045 -0.443395 -0.565451 0.498885 0.499783 0.218625 -0.426305 -0.351760 -0.350743 -0.426242 0.312449 -0.225891 -0.236066 -0.236476 -0.225906 -0.243928 -0.243872 0.120953 -0.306132 -0.325920 -0.225352 -0.215885 0.190737 0.219735 0.265234 0.265241 0.219776 0.331273 0.224939 0.225383 0.225354 0.225003 0.228508 0.228546 0.314071 0.256132 0.231938 0.236015</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">2.89113587e-01 -1.40667232e-02 4.74962108e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7349 -0.0358 1.2072</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4138</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.5965 -129.7142 -124.0675</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6537 -3.8427 0.7534</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.5296 -5.5881 0.0586 -1.6537 -3.8427 0.7534</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">138.5681 29.0113 -0.5800 -58.8291 -35.6551 -15.3625 -14.4513 3.1694 1.2945 4.5133</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6784.1429 -2978.6571 -1139.1648 268.0114 2.5557 264.7060 37.6338 -9.1823 43.4102 -1611.1621 -1335.4849 -657.6745 20.5792 32.8056 91.8602</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1000.2765828</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.915E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.61E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.1110976,-4.1546449,0.0435474,-1.2295077,-2.8569635,0.5600985</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H16F1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2891136 -0.0140667 0.4749621</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.42206306"
                        y3="-0.39410898"
                        z3="2.35497837">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015181 -0.000004208 -0.000059958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000084983 0.000077989 0.000290262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000116201 0.000017462 0.000197545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000071136 0.000095868 0.000346067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000044885 -0.000081341 -0.000025548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000069379 0.000030371 -0.000031715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000075396 -0.000144263 -0.000597887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011891 0.000027481 -0.000011572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000023711 -0.000001714 0.000000651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000029943 -0.000006115 0.000009684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008677 -0.000030733 -0.000009740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000048789 -0.000016176 -0.000113907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017201 0.000006302 0.000043343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025937 0.000020721 -0.000079250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017325 -0.000029813 -0.000071398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015746 0.000000783 0.000035057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000033846 0.000038310 0.000016146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000041642 -0.000026524 0.000019047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000118285 0.000027224 0.000184589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000090232 0.000012248 0.000013549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000029116 -0.000011296 -0.000133404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000033260 0.000001604 -0.000084242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000105167 -0.000008517 0.000122869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000013161 -0.000000333 -0.000093251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002268 -0.000013725 0.000046292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006570 0.000005136 -0.000040763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004257 -0.000011358 -0.000039390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002769 0.000014134 0.000044466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000018357 0.000008890 -0.000013814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004098 0.000009968 0.000025984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001147 -0.000003936 -0.000023891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001181 0.000003869 -0.000021724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006553 -0.000009108 0.000023394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003445 0.000027097 -0.000005339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000008795 -0.000027728 -0.000005069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000044769 0.000000223 0.000011724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000023237 -0.000001583 0.000033156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000009068 0.000003499 -0.000011089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000021996 -0.000000711 0.000009126</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.39964779"
                        y3="-0.1297557"
                        z3="-1.61402297"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.52484607"
                        y3="-0.19620752"
                        z3="0.4362346"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.91639579"
                        y3="0.13964274"
                        z3="0.46706348"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.56095217"
                        y3="1.50506886"
                        z3="0.15411947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.89829512"
                        y3="-1.03384535"
                        z3="0.27741376"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.37971877"
                        y3="-0.07224162"
                        z3="-0.34807892"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.95924321"
                        y3="2.33578162"
                        z3="1.23174162"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.25794142"
                        y3="-1.52032259"
                        z3="-1.0052153"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.79799452"
                        y3="1.94400533"
                        z3="-1.17349863"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48689573"
                        y3="-1.62432909"
                        z3="1.42407632"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.85965038"
                        y3="-0.39491057"
                        z3="0.00310179"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.58878681"
                        y3="3.57834785"
                        z3="0.99372352"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.18899027"
                        y3="-2.57473924"
                        z3="-1.13130661"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.42272435"
                        y3="3.18804236"
                        z3="-1.41114369"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.42213199"
                        y3="-2.6760666"
                        z3="1.29748224"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.82407638"
                        y3="4.00872487"
                        z3="-0.33156241"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.77773812"
                        y3="-3.15472507"
                        z3="0.01629343"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.85819912"
                        y3="-0.49877488"
                        z3="1.00443197"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.28053017"
                        y3="-0.49600374"
                        z3="-1.34942001"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.21440159"
                        y3="-0.69238004"
                        z3="0.73544593"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.64831578"
                        y3="-0.69203144"
                        z3="-1.64431005"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.61604688"
                        y3="-0.79095347"
                        z3="-0.61855934"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.65150851"
                        y3="0.15651999"
                        z3="1.54212648"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.7824175"
                        y3="2.007989"
                        z3="2.26414758"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.79007956"
                        y3="-1.08940016"
                        z3="-1.89541531"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.47098216"
                        y3="1.32314762"
                        z3="-2.01289738"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.21838994"
                        y3="-1.25655502"
                        z3="2.42269191"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.40904216"
                        y3="-0.14126315"
                        z3="1.45152944"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.89174336"
                        y3="4.20692578"
                        z3="1.83867136"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.4549483"
                        y3="-2.94441317"
                        z3="-2.12808399"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.59608793"
                        y3="3.5173388"
                        z3="-2.4419124"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.86873416"
                        y3="-3.11975091"
                        z3="2.19442065"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.31126189"
                        y3="4.97183802"
                        z3="-0.52050589"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.50195728"
                        y3="-3.97057512"
                        z3="-0.08628794"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.53123042"
                        y3="-0.41918665"
                        z3="-2.13841388"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.92794166"
                        y3="-0.76294714"
                        z3="1.5611015"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.95741431"
                        y3="-0.76784001"
                        z3="-2.69194101"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.67212831"
                        y3="-0.94294664"
                        z3="-0.86132069"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.2185031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16FNO/c21-17-13-7-8-14-18(17)22-20(23)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,23,22,8,10,9,11,21,20,5,6,19,12,4,7,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:39FO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s5;s6;s3;s8;s9;s10;s11;s13s15;s14s16;s1s12;s12;s19;s20;s21s22;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295204</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H16FNO)]</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="3.42206"
                        y3="-0.39411"
                        z3="2.35498"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.39965"
                        y3="-0.12976"
                        z3="-1.61402"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.52485"
                        y3="-0.19621"
                        z3="0.43624"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.9164"
                        y3="0.13964"
                        z3="0.46706"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.56095"
                        y3="1.50507"
                        z3="0.15412"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8983"
                        y3="-1.03384"
                        z3="0.27741"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.37972"
                        y3="-0.07224"
                        z3="-0.34808"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.95924"
                        y3="2.33578"
                        z3="1.23174"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.25794"
                        y3="-1.52032"
                        z3="-1.00521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7980"
                        y3="1.94401"
                        z3="-1.1735"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4869"
                        y3="-1.62433"
                        z3="1.42408"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.85965"
                        y3="-0.39491"
                        z3="0.0031"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.58879"
                        y3="3.57835"
                        z3="0.99372"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.18899"
                        y3="-2.57474"
                        z3="-1.13131"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.42272"
                        y3="3.18804"
                        z3="-1.41114"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.42213"
                        y3="-2.67607"
                        z3="1.29748"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.82408"
                        y3="4.00873"
                        z3="-0.33156"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.77774"
                        y3="-3.15473"
                        z3="0.01629"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.8582"
                        y3="-0.49878"
                        z3="1.00443"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.28053"
                        y3="-0.4960"
                        z3="-1.34942"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.2144"
                        y3="-0.69238"
                        z3="0.73545"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.64832"
                        y3="-0.69203"
                        z3="-1.64431"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.61605"
                        y3="-0.79095"
                        z3="-0.61856"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.65151"
                        y3="0.15652"
                        z3="1.54213"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.78242"
                        y3="2.00799"
                        z3="2.26415"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.79008"
                        y3="-1.0894"
                        z3="-1.89542"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.47098"
                        y3="1.32315"
                        z3="-2.0129"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.21839"
                        y3="-1.25656"
                        z3="2.42269"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.40904"
                        y3="-0.14126"
                        z3="1.45153"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.89174"
                        y3="4.20693"
                        z3="1.83867"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.45495"
                        y3="-2.94441"
                        z3="-2.12808"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.59609"
                        y3="3.51734"
                        z3="-2.44191"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.86873"
                        y3="-3.11975"
                        z3="2.19442"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.31126"
                        y3="4.97184"
                        z3="-0.52051"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.50196"
                        y3="-3.97058"
                        z3="-0.08629"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.53123"
                        y3="-0.41919"
                        z3="-2.13841"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.92794"
                        y3="-0.76295"
                        z3="1.5611"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.95741"
                        y3="-0.76784"
                        z3="-2.69194"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.67213"
                        y3="-0.94295"
                        z3="-0.86132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C20H16FNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.2185031999998</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/C20H16FNO/c21-17-13-7-8-14-18(17)22-20(23)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,23,22,8,10,9,11,21,20,5,6,19,12,4,7,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:39FO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s5;s6;s3;s8;s9;s10;s11;s13s15;s14s16;s1s12;s12;s19;s20;s21s22;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/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-11677.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=000295204-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295204</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000659 0.000098 0.084114 0.026026</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.795904e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1732.1972079144</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.422063"
                                 y3="-0.394109"
                                 z3="2.354978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.399648"
                                 y3="-0.129756"
                                 z3="-1.614023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.524846"
                                 y3="-0.196208"
                                 z3="0.436235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.916396"
                                 y3="0.139643"
                                 z3="0.467063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.560952"
                                 y3="1.505069"
                                 z3="0.154119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.898295"
                                 y3="-1.033845"
                                 z3="0.277414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.379719"
                                 y3="-0.072242"
                                 z3="-0.348079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.959243"
                                 y3="2.335782"
                                 z3="1.231742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.257941"
                                 y3="-1.520323"
                                 z3="-1.005215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.797995"
                                 y3="1.944005"
                                 z3="-1.173499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.486896"
                                 y3="-1.624329"
                                 z3="1.424076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.85965"
                                 y3="-0.394911"
                                 z3="0.003102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.588787"
                                 y3="3.578348"
                                 z3="0.993724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.18899"
                                 y3="-2.574739"
                                 z3="-1.131307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.422724"
                                 y3="3.188042"
                                 z3="-1.411144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.422132"
                                 y3="-2.676067"
                                 z3="1.297482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.824076"
                                 y3="4.008725"
                                 z3="-0.331562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.777738"
                                 y3="-3.154725"
                                 z3="0.016293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.858199"
                                 y3="-0.498775"
                                 z3="1.004432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.28053"
                                 y3="-0.496004"
                                 z3="-1.34942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.214402"
                                 y3="-0.69238"
                                 z3="0.735446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.648316"
                                 y3="-0.692031"
                                 z3="-1.64431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.616047"
                                 y3="-0.790953"
                                 z3="-0.618559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.651509"
                                 y3="0.15652"
                                 z3="1.542126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.782417"
                                 y3="2.007989"
                                 z3="2.264148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.79008"
                                 y3="-1.0894"
                                 z3="-1.895415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.470982"
                                 y3="1.323148"
                                 z3="-2.012897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.21839"
                                 y3="-1.256555"
                                 z3="2.422692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.409042"
                                 y3="-0.141263"
                                 z3="1.451529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.891743"
                                 y3="4.206926"
                                 z3="1.838671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.454948"
                                 y3="-2.944413"
                                 z3="-2.128084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.596088"
                                 y3="3.517339"
                                 z3="-2.441912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.868734"
                                 y3="-3.119751"
                                 z3="2.194421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.311262"
                                 y3="4.971838"
                                 z3="-0.520506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.501957"
                                 y3="-3.970575"
                                 z3="-0.086288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.53123"
                                 y3="-0.419187"
                                 z3="-2.138414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.927942"
                                 y3="-0.762947"
                                 z3="1.561102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.957414"
                                 y3="-0.76784"
                                 z3="-2.691941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.672128"
                                 y3="-0.942947"
                                 z3="-0.861321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C20H16FNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.2185031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16FNO/c21-17-13-7-8-14-18(17)22-20(23)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,23,22,8,10,9,11,21,20,5,6,19,12,4,7,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:39FO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s5;s6;s3;s8;s9;s10;s11;s13s15;s14s16;s1s12;s12;s19;s20;s21s22;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.995783 0.000000 2.705582 2.339668 0.000000 4.761443 2.476987 2.464429 0.000000 5.768977 3.105307 3.534980 1.542003 0.000000 5.747325 3.110539 3.527712 1.541806 2.564193 0.000000 4.082398 1.267407 1.393496 1.545725 2.550748 2.550543 0.000000 6.137786 4.443155 4.379804 2.548586 1.417742 3.502691 3.710142 0.000000 6.694901 3.060572 4.259171 2.592843 3.314038 1.418148 3.079938 4.467969 0.000000 6.720560 3.053552 4.267672 2.593141 1.418247 3.314031 3.080423 2.442268 3.498777 0.000000 6.107030 4.449262 4.371434 2.548321 3.501899 1.417729 3.710389 3.999736 2.442272 4.467101 0.000000 2.418187 2.955843 1.417317 3.841814 4.813985 4.808485 2.525371 5.673444 5.336009 5.343087 5.667115 0.000000 7.332376 5.429652 5.610708 3.859917 2.461680 4.718284 4.892777 1.413134 5.486498 2.827240 5.221440 6.815687 0.000000 7.785586 4.369128 5.507708 3.884242 4.576861 2.454535 4.428501 5.586546 1.412283 4.728181 2.815350 6.528750 6.537314 0.000000 7.821574 4.360588 5.518085 3.884511 2.454607 4.577181 4.428684 2.815317 4.728703 1.412229 5.585831 6.537669 2.441988 5.820233 0.000000 7.291683 5.437514 5.600361 3.859602 4.717326 2.461607 4.893041 5.221398 2.827278 5.485311 1.413098 6.807340 6.316996 2.442056 6.536302 0.000000 8.100413 5.400382 6.097876 4.387122 2.845990 5.162890 5.188340 2.447569 5.598633 2.454540 5.909928 7.197830 1.413141 6.641894 1.414249 6.906367 0.000000 8.057765 5.409152 6.086589 4.386722 5.162055 2.845808 5.188344 5.910153 2.454492 5.597503 2.447496 7.188301 6.906754 1.414211 6.641109 1.413158 7.235018 0.000000 1.423076 4.353626 2.420523 4.846968 5.840002 5.826841 3.756466 6.475262 6.518390 6.534760 6.457802 1.417939 7.628019 7.650744 7.673175 7.604584 8.170388 8.144816 0.000000 3.708501 2.916099 2.522076 4.617125 5.450217 5.454914 3.097896 6.491273 5.642904 5.637021 6.498354 1.420097 7.519279 6.798779 6.789927 7.528907 7.654726 7.665058 2.423701 0.000000 2.433994 5.386874 3.734774 6.192816 7.146478 7.135604 4.993271 7.802388 7.716949 7.730997 7.787986 2.483883 8.899190 8.811642 8.831264 8.879224 9.373154 9.350877 1.396110 2.850454 0.000000 4.193657 4.285820 3.785574 6.009625 6.827635 6.831396 4.503918 7.816595 6.985048 6.980349 7.822750 2.449811 8.807441 8.076579 8.069011 8.816046 8.925080 8.934252 2.770824 1.412878 2.446159 0.000000 3.716581 5.351537 4.266642 6.687107 7.574831 7.571466 5.292337 8.401494 7.917144 7.921867 8.397890 2.853250 9.434487 8.998527 9.004578 9.429398 9.713648 9.707402 2.410290 2.464912 1.415756 1.413667 0.000000 4.190216 3.338886 2.466563 1.107344 2.138278 2.137976 2.165326 2.560408 3.446937 3.447340 2.560079 3.873101 3.970226 4.587573 4.587933 3.969855 4.803149 4.802689 4.588681 4.924201 5.981662 6.241919 6.696904 0.000000 5.732795 4.936757 4.374670 2.733171 2.180412 3.635009 3.978181 1.097533 4.833616 3.438278 3.794173 5.695177 2.174911 5.874433 3.912836 5.056035 3.438853 5.973924 6.299786 6.705318 7.654045 7.995028 8.419106 2.286527 0.000000 6.761339 2.407282 4.150074 2.802708 3.314266 2.176231 2.852523 4.641077 1.094095 3.118136 3.433762 5.070175 5.547335 2.178771 4.351008 3.921186 5.431911 3.445429 6.376598 5.134327 7.492785 6.455532 7.521313 3.829536 5.186120 0.000000 6.780058 2.401934 4.157123 2.803293 2.176499 3.314142 2.853739 3.433877 3.117700 1.094070 4.640311 5.076451 3.921120 4.349974 2.178474 5.546108 3.445297 5.430477 6.389354 5.130924 7.504006 6.453109 7.525927 3.830241 4.342708 2.436394 0.000000 5.706409 4.941545 4.368314 2.732955 3.633898 2.180431 3.978686 3.793469 3.438268 4.832484 1.097537 5.690636 5.055238 3.912874 5.873201 2.174881 5.972934 3.438804 6.285748 6.711586 7.642741 8.000678 8.416911 2.286328 3.297341 4.342515 5.185358 0.000000 2.220902 3.227479 1.023353 2.540815 3.635182 3.621288 2.074333 4.186813 4.624301 4.639418 4.168761 2.065561 5.479756 5.808162 5.827658 5.457949 6.190404 6.167945 2.515170 3.387274 3.911172 4.514472 4.733524 2.083927 3.932562 4.726032 4.737223 3.917307 0.000000 7.829447 6.446795 6.392235 4.725050 3.450906 5.557890 5.813400 2.176947 6.425790 3.923043 5.859977 7.591096 1.095823 7.409461 3.437936 6.924579 2.180315 7.635441 8.270507 8.389185 9.535717 9.642791 10.168543 4.638144 2.499392 6.573289 5.016903 5.535712 6.128081 0.000000 8.596230 4.800465 6.239127 4.763448 5.347295 3.443815 5.111013 6.434751 2.172946 5.249129 3.911213 7.135549 7.283017 1.095882 6.259912 3.436217 7.209134 2.178710 8.323216 7.208862 9.403674 8.424378 9.444523 5.562868 6.827543 2.503396 4.707597 5.008743 6.658054 8.197194 0.000000 8.632944 4.791778 6.249501 4.763647 3.443852 5.347422 5.111228 3.911187 5.249427 2.172833 6.433859 7.144849 3.436185 6.259603 1.095890 7.281737 2.178765 7.208017 8.346513 7.199660 9.424494 8.416434 9.451199 5.563187 5.008712 4.708540 2.502877 6.826206 6.677224 4.345841 6.526130 0.000000 7.785283 6.454719 6.381930 4.724798 5.556766 3.450877 5.813860 5.859671 3.923072 6.424365 2.176969 7.582729 6.924194 3.437958 7.408056 1.095814 7.634597 2.180308 8.245671 8.399692 9.514415 9.652452 10.163524 4.637885 5.536361 5.016960 6.571917 2.499448 6.105588 7.400085 4.345804 8.195497 0.000000 9.077415 6.402569 7.142268 5.482772 3.941724 6.221043 6.252665 3.441965 6.594891 3.447339 6.926067 8.194896 2.180981 7.572242 2.182811 7.861795 1.095736 8.157621 9.146268 8.604424 10.312503 9.833475 10.626204 5.875034 4.344659 6.398670 4.350494 6.974931 7.232841 2.515314 8.079108 2.513731 8.553094 0.000000 9.030005 6.411833 7.130304 5.482366 6.220127 3.941538 6.252703 6.926235 3.447284 6.593610 3.441880 8.184535 7.862117 2.182729 7.571278 2.180961 8.157492 1.095731 9.117855 8.615988 10.287344 9.843972 10.619196 5.874572 6.975935 4.350677 6.397041 4.344602 7.208913 8.553934 2.513596 8.077757 2.515255 9.031780 0.000000 4.580915 2.214136 2.773328 4.357399 5.069953 5.082787 2.820402 6.253971 5.043094 5.025726 6.270988 2.166689 7.211460 6.195287 6.171117 7.234736 7.179862 7.206178 3.412428 1.090808 3.941208 2.191035 3.458940 4.899759 6.624295 4.379721 4.366828 6.638054 3.771503 8.162522 6.497015 6.471301 8.186944 8.112675 8.141824 0.000000 2.654376 6.406589 4.579713 6.989746 7.950285 7.935441 5.908030 8.480465 8.612101 8.631091 8.459920 3.460814 9.576191 9.677298 9.704544 9.547429 10.146371 10.114705 2.159515 3.943499 1.093539 3.452121 2.202041 6.643414 8.223259 8.462975 8.477579 8.206626 4.562779 10.127365 10.315402 10.344277 10.096063 11.071754 11.035650 5.034108 0.000000 5.288513 4.726763 4.679185 6.730860 7.466945 7.475866 5.189686 8.536270 7.447995 7.436082 8.549440 3.435542 9.456142 8.489073 8.470884 9.474894 9.430724 9.451700 3.865727 2.165225 3.437836 1.094906 2.175602 7.088144 8.814384 6.801950 6.793939 8.825558 5.491073 10.338472 8.707654 8.687961 10.359001 10.297089 10.321174 2.512831 4.362376 0.000000 4.605293 6.369603 5.360577 7.779608 8.649133 8.646221 6.373065 9.467394 8.949872 8.954045 9.464409 3.947475 10.471287 9.998864 10.004185 10.467006 10.722760 10.717363 3.405366 3.455566 2.176560 2.184455 1.094232 7.785952 9.484509 8.526416 8.530624 9.482848 5.804485 11.192800 10.400395 10.406356 11.188646 11.609001 11.602904 4.364897 2.540540 2.514374 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H16FNO</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="-3.404042"
                                 y3="0.043577"
                                 z3="2.347026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.373288"
                                 y3="-0.021322"
                                 z3="-1.623888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.497318"
                                 y3="0.001763"
                                 z3="0.427957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.966913"
                                 y3="0.000963"
                                 z3="0.459098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.790315"
                                 y3="-1.279586"
                                 z3="0.214189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.781027"
                                 y3="1.284555"
                                 z3="0.200685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.345877"
                                 y3="-0.008004"
                                 z3="-0.356848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.29724"
                                 y3="-1.99019"
                                 z3="1.331355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.071662"
                                 y3="1.746046"
                                 z3="-1.108398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.084688"
                                 y3="-1.752658"
                                 z3="-1.090023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.284217"
                                 y3="2.00947"
                                 z3="1.310304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.846693"
                                 y3="-0.005096"
                                 z3="-0.005552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.089138"
                                 y3="-3.147213"
                                 z3="1.154878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.851498"
                                 y3="2.908349"
                                 z3="-1.296687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.872014"
                                 y3="-2.911767"
                                 z3="-1.266016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.068563"
                                 y3="3.169662"
                                 z3="1.121626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.380615"
                                 y3="-3.611929"
                                 z3="-0.147446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.356254"
                                 y3="3.622948"
                                 z3="-0.185578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.850205"
                                 y3="0.016163"
                                 z3="0.995978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.277257"
                                 y3="-0.034089"
                                 z3="-1.358493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.220107"
                                 y3="0.010125"
                                 z3="0.726805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.658961"
                                 y3="-0.040678"
                                 z3="-1.653578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.631272"
                                 y3="-0.018842"
                                 z3="-0.627621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.706647"
                                 y3="0.005822"
                                 z3="1.53541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.077595"
                                 y3="-1.634694"
                                 z3="2.346223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.66649"
                                 y3="1.208994"
                                 z3="-1.971216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.676757"
                                 y3="-1.227346"
                                 z3="-1.958717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.067848"
                                 y3="1.662587"
                                 z3="2.328854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.375239"
                                 y3="0.017206"
                                 z3="1.443885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.474278"
                                 y3="-3.683119"
                                 z3="2.029692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.065085"
                                 y3="3.256866"
                                 z3="-2.313483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.088433"
                                 y3="-3.269132"
                                 z3="-2.279144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.450945"
                                 y3="3.716827"
                                 z3="1.99065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.993649"
                                 y3="-4.50908"
                                 z3="-0.288678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.963438"
                                 y3="4.522524"
                                 z3="-0.336303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.524381"
                                 y3="-0.050939"
                                 z3="-2.147642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.93671"
                                 y3="0.027578"
                                 z3="1.55264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.975377"
                                 y3="-0.06332"
                                 z3="-2.701523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.698184"
                                 y3="-0.0241"
                                 z3="-0.870546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C20H16FNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.2185031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16FNO/c21-17-13-7-8-14-18(17)22-20(23)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,23,22,8,10,9,11,21,20,5,6,19,12,4,7,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:39FO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s5;s6;s3;s8;s9;s10;s11;s13s15;s14s16;s1s12;s12;s19;s20;s21s22;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3378241 0.1542500 0.1292846</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= 14535 NPrTT= 75222 LenC2= 12443 LenP2D= 39242.</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= 262 RedAO= T EigKep= 6.49D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 250 250 252 253 253 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-999.912987431590</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-999.813682526764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099304904827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.14737795316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.333695426398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.19091408780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043536134634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.26918055647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078266468672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27571246997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006531913507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27645584702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000743377050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27655254797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096700943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27656509728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012549316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27657301853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007921247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27657296490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27657345188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000486971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27657359557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27657364751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27657365143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27657365161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27657365162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.27657365163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1000.27657365</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">9.951826189913e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.795899506238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.068243105681e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845559.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228136 IEndB=      228136 NGot=   939524096 MDV=   345774130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774130 LenY=   345705045</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523440 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=602629081.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.01D+02 1.37D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.33D+02 1.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.82D-01 6.45D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.68D-04 1.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 5.89D-08 2.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 6.03D-12 3.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.95D-15 4.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 582 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 224.30 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">263.088 -0.014 195.105 3.334 0.816 214.716</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">416.026 -0.176 316.777 -4.799 3.108 512.234</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">PT4006S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T16:57:42.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-24.29115 -18.75137 -14.05781 -10.01986 -9.99863 -9.97317 -9.93607 -9.92699 -9.92168 -9.92159 -9.92148 -9.91799 -9.91643 -9.90759 -9.90750 -9.90689 -9.90679 -9.90539 -9.90530 -9.90467 -9.90455 -9.90025 -9.90009 -1.11632 -0.96607 -0.87878 -0.79373 -0.78635 -0.77275 -0.73055 -0.69695 -0.69113 -0.67463 -0.67407 -0.67152 -0.63607 -0.59693 -0.56995 -0.55332 -0.54132 -0.53959 -0.53892 -0.52382 -0.50729 -0.47549 -0.46698 -0.45893 -0.44568 -0.43174 -0.42327 -0.41639 -0.41200 -0.40757 -0.39987 -0.39633 -0.38907 -0.38847 -0.37623 -0.37335 -0.37040 -0.35991 -0.35840 -0.34657 -0.33606 -0.32684 -0.32678 -0.32077 -0.31861 -0.31005 -0.30007 -0.29992 -0.29556 -0.28248 -0.23638 -0.23475 -0.22720 -0.22344 -0.21433 -0.21177 -0.20988</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.06789 -0.04786 -0.04609 -0.04266 -0.03144 -0.02970 -0.00877 0.01760 0.05207 0.08444 0.09009 0.09546 0.09980 0.10953 0.11429 0.11941 0.12014 0.12824 0.13218 0.13386 0.13680 0.13780 0.14370 0.14701 0.15615 0.16498 0.17313 0.17784 0.19134 0.19483 0.19581 0.20547 0.21083 0.21551 0.22193 0.22962 0.23496 0.24706 0.24921 0.25854 0.26600 0.27223 0.27546 0.27704 0.28286 0.28614 0.29779 0.29999 0.30039 0.30465 0.31561 0.32341 0.33135 0.33561 0.33907 0.34016 0.34551 0.35587 0.35618 0.35791 0.36018 0.36870 0.36904 0.37277 0.37851 0.38109 0.38323 0.38346 0.38540 0.39247 0.39461 0.40150 0.40440 0.41290 0.41396 0.41902 0.41926 0.42505 0.43188 0.43644 0.44563 0.45893 0.47038 0.47094 0.48054 0.48451 0.49363 0.49421 0.50879 0.52739 0.54710 0.54956 0.56305 0.56686 0.58953 0.59814 0.59989 0.60253 0.61045 0.61829 0.62179 0.62600 0.64022 0.64642 0.64789 0.66585 0.68128 0.68845 0.69796 0.69826 0.72552 0.74034 0.74064 0.79406 0.81271 0.83694 0.83725 0.84711 0.88562 0.89062 0.89459 0.90415 0.91222 0.91820 0.92385 0.93082 0.93481 0.93947 0.97268 0.98476 1.00226 1.00481 1.02018 1.03349 1.04811 1.05995 1.07137 1.08784 1.09495 1.10152 1.13826 1.14217 1.15261 1.16855 1.19314 1.19960 1.22413 1.24384 1.29970 1.32063 1.35799 1.37060 1.39790 1.43909 1.49596 1.52341 1.52525 1.74961 1.92063 22.25161 22.28594 22.37556 22.48426 22.52134 22.54997 22.55563 22.56154 22.56357 22.57005 22.61760 22.64015 22.64632 22.66011 22.68565 22.69137 22.70653 22.75365 22.77091 22.79517 31.49258 41.56532 52.97370</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">F O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.222222 -0.267028 -0.443126 -0.565329 0.498981 0.499771 0.218332 -0.426374 -0.351759 -0.350870 -0.426254 0.312116 -0.225936 -0.236027 -0.236365 -0.225926 -0.243971 -0.243915 0.121126 -0.305947 -0.325979 -0.225274 -0.215918 0.190742 0.219697 0.265195 0.265299 0.219748 0.331263 0.224956 0.225373 0.225321 0.225013 0.228536 0.228571 0.314023 0.256170 0.231935 0.236052</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">F O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.222222 -0.267028 -0.111863 -0.374588 0.498981 0.499771 0.218332 -0.206677 -0.086564 -0.085571 -0.206506 0.312116 -0.000980 -0.010654 -0.011044 -0.000913 -0.015435 -0.015344 0.121126 0.008076 -0.069809 0.006661 0.020134</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">-2.89198465e-01 2.68195356e-04 4.75552914e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.63088442e+02 -1.36971154e-02 1.95105025e+02 3.33404988e+00 8.15702868e-01 2.14715861e+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">-31.7901 -8.5538 -4.4236 -2.3001 -0.0003 0.0000 0.0007 12.9717 28.7729</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">-31.6280 12.8258 28.5719 34.7345 55.9389 73.6005 88.6013 128.4160 158.3404 189.7013 200.9335 214.0395 251.1219 270.6545 283.9112 306.3704 337.6865 398.6485 404.3797 426.7095 445.7834 472.4044 486.7397 515.5093 535.7564 560.8039 568.7622 614.7595 615.3166 635.9399 688.3399 696.3318 702.4291 705.7844 722.2924 729.2915 754.0116 761.3153 768.4982 800.8352 811.9225 844.5266 852.3236 857.0222 863.5629 864.7495 914.5916 920.2503 944.1361 957.2928 970.8914 976.1431 989.1034 991.5164 991.6143 993.5336 996.2427 1028.1552 1028.3512 1029.1317 1077.5460 1077.6765 1090.3260 1152.6754 1159.3116 1171.0953 1171.4956 1172.1152 1179.7998 1186.0545 1190.0718 1194.4845 1228.8803 1252.1639 1290.2070 1309.4615 1333.6829 1348.2158 1382.4051 1382.7491 1388.1283 1440.0118 1440.6071 1442.9201 1467.3869 1476.8320 1481.1356 1513.8875 1591.0533 1591.6524 1593.4322 1606.2222 1609.6774 1614.9752 1632.2271 2995.4596 3111.3349 3113.2334 3126.6363 3127.2576 3139.8308 3140.6753 3145.2346 3155.2147 3157.9028 3163.1129 3166.5583 3170.4999 3181.6183 3200.6726 3526.2281</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">3.7413 6.7894 4.1484 6.3977 4.7349 5.6288 5.1384 7.4242 6.2432 5.0420 5.9418 5.6514 4.6699 4.4771 10.0814 4.7306 8.1123 2.7918 2.8561 6.3598 3.3079 3.4444 4.7676 7.4900 5.0875 4.3862 5.3121 6.4703 6.4010 5.3846 1.5206 2.0312 2.9267 1.7458 3.4234 4.1145 1.8587 1.2567 2.9248 6.1294 3.9423 1.2624 1.2512 3.9706 1.3530 4.5503 1.4568 1.7718 1.3445 3.7609 1.4036 1.4060 5.5501 1.3098 5.1319 1.3390 1.3507 2.1873 2.2255 2.1051 1.6308 2.8703 1.6053 2.1569 1.6602 1.2052 1.0866 1.1617 2.3233 1.6087 1.3274 1.1145 1.6254 1.7022 1.7622 1.7579 1.2580 1.4157 6.8962 7.4362 5.4995 2.1265 2.6838 2.1876 2.3851 2.2090 2.2398 2.5371 5.6312 5.9738 6.6446 6.0936 5.4259 6.0030 5.9416 1.0839 1.0876 1.0873 1.0865 1.0868 1.0924 1.0928 1.0869 1.0959 1.0971 1.0925 1.1001 1.0978 1.0981 1.0954 1.0764</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0022 0.0007 0.0020 0.0045 0.0087 0.0180 0.0238 0.0721 0.0922 0.1069 0.1413 0.1525 0.1735 0.1932 0.4788 0.2616 0.5450 0.2614 0.2752 0.6823 0.3873 0.4529 0.6655 1.1727 0.8604 0.8128 1.0125 1.4407 1.4279 1.2830 0.4245 0.5803 0.8508 0.5124 1.0523 1.2893 0.6226 0.4292 1.0177 2.3161 1.5312 0.5305 0.5355 1.7183 0.5945 2.0048 0.7180 0.8840 0.7061 2.0307 0.7795 0.7893 3.1992 0.7587 2.9731 0.7788 0.7898 1.3623 1.3866 1.3136 1.1156 1.9641 1.1244 1.6885 1.3146 0.9738 0.8786 0.9403 1.9054 1.3333 1.1077 0.9369 1.4462 1.5725 1.7283 1.7759 1.3184 1.5161 7.7648 8.3770 6.2436 2.5981 3.2816 2.6835 3.0258 2.8386 2.8950 3.4260 8.3988 8.9166 9.9400 9.2626 8.2833 9.2246 9.3264 5.7300 6.2031 6.2093 6.2578 6.2624 6.3452 6.3511 6.3349 6.4281 6.4461 6.4403 6.4989 6.5018 6.5492 6.6114 7.8859</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0902 0.5527 0.0260 0.7455 0.2282 0.3650 1.3843 5.5444 6.6792 5.2909 1.8880 0.9180 0.5326 0.0660 0.4065 1.6607 7.4623 0.0292 0.1017 9.2020 10.5995 3.5632 3.2708 12.3071 7.5495 1.2830 32.6963 0.4415 0.1661 11.9853 17.9453 41.0177 22.5052 76.6126 7.3286 33.7143 17.2789 134.4109 25.0210 8.6194 8.9214 0.0448 1.2641 3.0222 1.6888 2.4246 1.2406 0.1712 7.0990 11.5036 0.0011 1.8138 0.3238 2.7564 0.1531 0.0002 1.6609 15.3597 22.0526 4.2146 1.1583 26.4633 22.3277 128.7053 6.6396 3.5410 0.0349 3.4432 1.1149 0.0062 2.4125 3.3026 4.3658 16.6737 14.4356 56.3580 4.1408 14.3777 0.1748 77.4523 66.9662 0.5543 129.4566 13.0920 35.5344 41.3369 43.1369 477.1676 7.6879 0.1971 17.4458 16.9302 24.3382 72.1748 30.1675 24.4148 8.6995 10.1022 0.6286 1.0343 3.8735 55.8456 3.4765 27.9599 20.7412 14.5920 20.0326 11.8415 6.8311 7.6614 31.6520</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                         size="3"
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                        y3="-1.0894"
                        z3="-1.895415"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.470982"
                        y3="1.323148"
                        z3="-2.012897"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.21839"
                        y3="-1.256555"
                        z3="2.422692"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.409042"
                        y3="-0.141263"
                        z3="1.451529"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.891743"
                        y3="4.206926"
                        z3="1.838671"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.454948"
                        y3="-2.944413"
                        z3="-2.128084"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.596088"
                        y3="3.517339"
                        z3="-2.441912"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.868734"
                        y3="-3.119751"
                        z3="2.194421"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.311262"
                        y3="4.971838"
                        z3="-0.520506"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.501957"
                        y3="-3.970575"
                        z3="-0.086288"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.53123"
                        y3="-0.419187"
                        z3="-2.138414"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.927942"
                        y3="-0.762947"
                        z3="1.561102"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.957414"
                        y3="-0.76784"
                        z3="-2.691941"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.672128"
                        y3="-0.942947"
                        z3="-0.861321"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.2185031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16FNO/c21-17-13-7-8-14-18(17)22-20(23)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,23,22,8,10,9,11,21,20,5,6,19,12,4,7,1,3,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:39FO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s5;s6;s3;s8;s9;s10;s11;s13s15;s14s16;s1s12;s12;s19;s20;s21s22;s4;s8;s9;s10;s11;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
