<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263349</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-0.77842"
                        y3="-5.07771"
                        z3="1.38101"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.64394"
                        y3="-2.1332"
                        z3="-0.90663"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.51061"
                        y3="-2.35959"
                        z3="-0.67287"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.78711"
                        y3="3.74046"
                        z3="0.53483"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.89719"
                        y3="1.98913"
                        z3="-0.0864"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.15535"
                        y3="0.26789"
                        z3="0.38802"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.01766"
                        y3="-0.38442"
                        z3="0.06691"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.54566"
                        y3="-1.68896"
                        z3="-0.63327"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.86424"
                        y3="2.56725"
                        z3="0.20829"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.50567"
                        y3="0.41947"
                        z3="0.73147"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.11397"
                        y3="1.29062"
                        z3="-0.23527"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.29287"
                        y3="1.9902"
                        z3="0.13737"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.29229"
                        y3="-0.37014"
                        z3="0.37485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.04202"
                        y3="0.27593"
                        z3="1.99204"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.52897"
                        y3="-1.80654"
                        z3="0.06039"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.58461"
                        y3="1.47993"
                        z3="-1.55191"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.83041"
                        y3="1.82251"
                        z3="1.45294"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.92364"
                        y3="2.85601"
                        z3="-0.81312"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.2183"
                        y3="0.98956"
                        z3="2.3553"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.20915"
                        y3="2.31707"
                        z3="-2.44189"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.3963"
                        y3="3.01315"
                        z3="-2.0695"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.19578"
                        y3="0.34046"
                        z3="0.1004"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.00907"
                        y3="-2.79358"
                        z3="0.91044"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.27446"
                        y3="-2.15717"
                        z3="-1.07253"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.43815"
                        y3="-0.2917"
                        z3="-0.23837"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.21669"
                        y3="1.72574"
                        z3="0.47076"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.2594"
                        y3="-4.12745"
                        z3="0.57992"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.49779"
                        y3="-3.50628"
                        z3="-1.37418"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.6372"
                        y3="0.45449"
                        z3="-0.19731"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.61675"
                        y3="1.79255"
                        z3="0.16674"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.38883"
                        y3="2.43369"
                        z3="0.50447"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.9907"
                        y3="-4.51289"
                        z3="-0.54961"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.57875"
                        y3="-0.38251"
                        z3="2.72722"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.66933"
                        y3="0.96047"
                        z3="-1.83352"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.73341"
                        y3="2.37061"
                        z3="1.72217"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.82812"
                        y3="3.38588"
                        z3="-0.51574"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.61906"
                        y3="0.85874"
                        z3="3.36031"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.80772"
                        y3="2.46663"
                        z3="-3.44384"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.86968"
                        y3="3.66997"
                        z3="-2.79845"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.44064"
                        y3="-2.53076"
                        z3="1.80222"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.68826"
                        y3="-1.37945"
                        z3="-1.71632"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.03154"
                        y3="-1.4013"
                        z3="-0.20866"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.26695"
                        y3="2.21171"
                        z3="0.72889"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.0753"
                        y3="-3.77352"
                        z3="-2.26098"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.59147"
                        y3="-0.03984"
                        z3="-0.45895"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.41017"
                        y3="3.49515"
                        z3="0.78796"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.15987"
                        y3="-5.56494"
                        z3="-0.77992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <formula concise="C23H15FN4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">415.26890319999967</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/C23H15FN4O4/c24-17-8-3-7-16(13-17)23(20-10-4-6-15-5-1-2-9-19(15)20)26-25-21-12-11-18(27(29)30)14-22(21)28(31)32/h1-14,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,28,19,18,17,24,32,16,14,31,26,23,29,12,15,27,30,11,10,22,25,13,1,7,6,9,8,4,5,2,3/E:(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1,30.1,31.1,32.1/rA:47FO1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s11;s6s10;s10;s13;s11;s12;s12;s14s17;s16;s18s20;s7;s15;s15;s8s22;s22;s1s23;s24;s25;s9s29;s26s30;s27s28;s14;s16;s17;s18;s19;s20;s21;s23;s24;s7;s26;s28;s29;s31;s32;/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-22919.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=000263349.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263349</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">19 16 16 16 16 14 14 14 14 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 0 0 0 0 2 2 2 2 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">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 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 4 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">27 8 8 9 9 7 13 22 42 25 30 11 13 14 12 16 17 18 15 19 33 23 24 20 34 19 35 21 36 37 21 38 39 25 26 27 40 28 41 29 31 43 32 32 44 30 45 31 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.3327 1.2158 1.234 1.2202 1.2199 1.3801 1.3038 1.3837 1.0536 1.456 1.469 1.4365 1.491 1.3774 1.4206 1.4316 1.431 1.4321 1.4894 1.423 1.0903 1.4025 1.4008 1.3722 1.0894 1.3721 1.0901 1.3716 1.0896 1.0899 1.4257 1.0897 1.0894 1.4345 1.4341 1.3968 1.0897 1.4003 1.0911 1.4129 1.3698 1.0976 1.3997 1.3965 1.0915 1.3868 1.1061 1.4258 1.0989 1.0902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">7 6 6 22 2 2 3 4 4 5 11 11 13 10 10 12 11 11 17 6 6 10 10 10 19 13 13 23 11 11 20 12 12 19 12 12 21 14 14 17 16 16 21 18 18 20 7 7 25 15 15 27 15 15 28 8 8 22 22 22 31 1 1 23 24 24 32 25 25 30 9 9 29 26 26 30 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">13 22 42 42 3 25 25 5 30 30 13 14 14 12 16 16 17 18 18 10 15 15 19 33 33 23 24 24 20 34 34 19 35 35 21 36 36 17 37 37 21 38 38 20 39 39 25 26 26 27 40 40 28 41 41 22 29 29 31 43 43 23 32 32 32 44 44 30 45 45 29 31 31 30 46 46 28 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">120.4999 118.0634 121.8859 120.0469 123.4981 118.5757 117.9261 125.0172 117.4462 117.5366 120.3199 120.9438 118.7243 118.2636 122.8562 118.8801 119.6815 119.284 121.0345 116.6216 127.783 115.5911 120.2143 120.9701 118.8156 119.4625 119.7851 120.7508 120.5877 119.034 120.3724 120.54 118.6398 120.8201 120.5222 118.5853 120.8925 120.3531 118.6316 121.0153 120.4943 120.8255 118.6798 120.2301 120.9913 118.7783 120.054 121.649 118.297 117.528 121.3074 121.1608 120.0162 120.0406 119.9414 123.4293 116.8758 119.6949 121.2037 118.4114 120.3849 118.2935 118.5078 123.1986 120.6186 119.6877 119.6936 120.3096 119.2923 120.3981 120.2451 119.1758 120.5791 119.9156 121.4811 118.6034 117.8845 121.1512 120.9644</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">13 13 7 7 6 6 42 42 2 2 3 3 4 4 5 5 13 13 14 14 11 11 14 14 11 11 13 13 10 10 16 16 10 10 12 12 11 11 18 18 11 11 17 17 6 6 10 10 10 10 33 33 13 13 24 24 13 13 23 23 11 11 34 34 12 12 35 35 12 12 36 36 16 16 38 38 7 7 26 26 7 7 25 25 15 15 40 40 15 15 41 41 8 8 22 22 22 22 43 43 1 1 23 23 24 24 44 44 25 25 45 45 9 9 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">7 7 13 13 22 22 22 22 25 25 25 25 30 30 30 30 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 23 23 23 23 24 24 24 24 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 32 32 32 32 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">22 42 10 15 25 26 25 26 22 29 22 29 29 31 29 31 12 16 12 16 6 15 6 15 19 33 19 33 17 18 17 18 20 34 20 34 19 35 19 35 21 36 21 36 23 24 23 24 17 37 17 37 27 40 27 40 28 41 28 41 21 38 21 38 14 37 14 37 20 39 20 39 18 39 18 39 8 29 8 29 31 43 31 43 1 32 1 32 32 44 32 44 30 45 30 45 30 46 30 46 28 47 28 47 27 47 27 47 9 31 9 31 26 46 26 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-179.8391 0.8646 -179.7987 0.9913 -179.3876 0.7096 -0.0778 -179.9806 179.7384 -0.204 -0.211 179.8466 179.9686 -0.0143 -0.0106 -179.9935 178.0464 -1.8644 -0.6795 179.4098 79.0251 -101.6671 -102.221 77.0868 0.2691 -179.7888 -178.4768 1.4654 0.6172 -179.489 -179.4684 0.4254 179.5489 -1.328 -0.3613 178.7618 -0.1554 179.754 179.9528 -0.1378 -0.1595 179.9108 179.7328 -0.1969 65.4116 -115.0475 -113.8053 65.7356 0.215 -179.8421 -179.7284 0.2146 179.7705 0.4642 0.2341 -179.0722 179.8783 -0.6036 -0.5868 178.9313 0.0249 179.7897 -179.0865 0.6784 -0.2702 179.7882 179.8224 -0.1192 -0.1804 -179.9842 179.7476 -0.0561 0.2509 -179.941 -179.5189 0.2892 0.2697 -179.7894 -179.8242 0.1167 179.8145 -0.1849 -0.0901 179.9106 -179.6545 0.2931 -0.3472 179.6004 0.4216 -179.7024 -179.097 0.779 179.8643 -0.1093 -0.0804 179.946 0.0249 -179.9759 -179.9758 0.0234 179.4955 -0.5136 -0.452 179.5388 0.0847 -179.9062 -179.7914 0.2178 -179.969 0.0138 0.0043 179.987 179.9976 -0.0016 0.0147 -179.9845</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">255</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 24753 NPrTT= 130003 LenC2= 19384 LenP2D= 59054.</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= 350 RedAO= T EigKep= 3.08D-04 NBF= 350</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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 19 out of a maximum of 255</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="135">0.00244 0.00778 0.00934 0.01067 0.01519 0.01539 0.01624 0.01691 0.01700 0.01715 0.01731 0.01758 0.01782 0.01838 0.01849 0.01907 0.01931 0.01954 0.01981 0.02022 0.02040 0.02067 0.02073 0.02080 0.02089 0.02096 0.02099 0.02100 0.02106 0.02113 0.02116 0.02118 0.02120 0.02125 0.02161 0.02188 0.02228 0.02248 0.02284 0.02722 0.03938 0.04721 0.09320 0.10057 0.15331 0.15749 0.15903 0.15935 0.15975 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16009 0.16025 0.16058 0.19112 0.21985 0.21991 0.22110 0.22320 0.22413 0.22538 0.22758 0.23109 0.23518 0.24060 0.24425 0.24519 0.24714 0.24855 0.24930 0.24987 0.24999 0.25008 0.25021 0.25188 0.25375 0.25970 0.28761 0.31143 0.32117 0.33023 0.33793 0.33926 0.34329 0.34649 0.34697 0.34784 0.34807 0.34824 0.34838 0.34851 0.34862 0.34871 0.34901 0.35048 0.36333 0.37221 0.37334 0.38658 0.38777 0.39081 0.39686 0.39761 0.40324 0.40677 0.41221 0.41549 0.42129 0.42388 0.42520 0.44822 0.45287 0.45749 0.46059 0.46549 0.46952 0.47462 0.48381 0.48819 0.48995 0.49586 0.49918 0.50078 0.52362 0.67574 0.72224 0.88217 0.93827 0.95360 0.96657</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.60514305D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00117408 0.00000053</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="245">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 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
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                     </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">0.000075 0.000011 0.004850 0.001174</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">-8.449064e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 4 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">27 8 8 9 9 7 13 22 42 25 30 11 13 14 12 16 17 18 15 19 33 23 24 20 34 19 35 21 36 37 21 38 39 25 26 27 40 28 41 29 31 43 32 32 44 30 45 31 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4053 1.2871 1.3153 1.2949 1.2926 1.3869 1.3332 1.3787 1.0416 1.463 1.4733 1.4588 1.4861 1.4124 1.4546 1.4354 1.4329 1.4346 1.5061 1.4218 1.0944 1.4202 1.4204 1.3983 1.0905 1.3947 1.0964 1.3946 1.0965 1.0947 1.4281 1.0956 1.0952 1.4457 1.435 1.4038 1.0945 1.4124 1.0946 1.4118 1.3915 1.0915 1.4052 1.4133 1.0945 1.3993 1.0929 1.4238 1.093 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">7 6 6 22 2 2 3 4 4 5 11 11 13 10 10 12 11 11 17 6 6 10 10 10 19 13 13 23 11 11 20 12 12 19 12 12 21 14 14 17 16 16 21 18 18 20 7 7 25 15 15 27 15 15 28 8 8 22 22 22 31 1 1 23 24 24 32 25 25 30 9 9 29 26 26 30 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">13 22 42 42 3 25 25 5 30 30 13 14 14 12 16 16 17 18 18 10 15 15 19 33 33 23 24 24 20 34 34 19 35 35 21 36 36 17 37 37 21 38 38 20 39 39 25 26 26 27 40 40 28 41 41 22 29 29 31 43 43 23 32 32 32 44 44 30 45 45 29 31 31 30 46 46 28 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">118.0979 119.3372 124.4187 116.2047 122.1991 119.4384 118.3625 124.1439 117.5707 118.2854 124.4865 118.9108 116.6007 118.2738 124.237 117.4564 120.2308 119.8469 119.9194 118.5154 122.8816 118.5982 122.1299 119.0954 118.7557 120.4884 120.0965 119.4122 121.3687 118.8572 119.7724 120.5624 118.8357 120.6004 121.0188 118.4691 120.5104 119.8594 119.5149 120.6237 120.8567 119.5938 119.5495 119.4303 120.5343 120.0327 121.905 120.5766 117.518 118.5556 121.7449 119.6841 120.4266 119.4044 120.1686 122.2549 116.6448 121.0999 121.3246 117.411 121.2625 118.2419 118.609 123.1481 120.6353 119.8721 119.4925 119.1347 119.9108 120.9544 119.2158 119.4134 121.3707 119.5512 121.4754 118.9731 117.8137 120.1513 122.035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">13 13 7 7 6 6 42 42 2 2 3 3 4 4 5 5 13 13 14 14 11 11 14 14 11 11 13 13 10 10 16 16 10 10 12 12 11 11 18 18 11 11 17 17 6 6 10 10 10 10 33 33 13 13 24 24 13 13 23 23 11 11 34 34 12 12 35 35 12 12 36 36 16 16 38 38 7 7 26 26 7 7 25 25 15 15 40 40 15 15 41 41 8 8 22 22 22 22 43 43 1 1 23 23 24 24 44 44 25 25 45 45 9 9 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">7 7 13 13 22 22 22 22 25 25 25 25 30 30 30 30 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 23 23 23 23 24 24 24 24 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 32 32 32 32 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">22 42 10 15 25 26 25 26 22 29 22 29 29 31 29 31 12 16 12 16 6 15 6 15 19 33 19 33 17 18 17 18 20 34 20 34 19 35 19 35 21 36 21 36 23 24 23 24 17 37 17 37 27 40 27 40 28 41 28 41 21 38 21 38 14 37 14 37 20 39 20 39 18 39 18 39 8 29 8 29 31 43 31 43 1 32 1 32 32 44 32 44 30 45 30 45 30 46 30 46 28 47 28 47 27 47 27 47 9 31 9 31 26 46 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-177.5709 4.8036 -176.5889 4.2223 -176.7892 3.4481 1.0277 -178.735 178.7252 -1.0336 -1.3112 178.9299 179.7659 -0.3209 -0.1708 179.7425 -177.8113 4.3309 1.6542 -176.2036 28.6228 -152.1531 -150.8539 28.3702 -1.9839 179.6177 177.5234 -0.875 -0.1697 -179.5606 177.8345 -1.5564 178.7239 -1.7628 0.8501 -179.6367 -1.0808 179.3644 178.3097 -1.2452 0.9366 -179.5244 -178.4562 1.0828 59.1919 -120.1884 -119.9963 60.6235 0.7453 -178.7432 179.1489 -0.3395 -179.2868 2.147 0.0977 -178.4685 178.5408 -1.2453 -0.8461 179.3678 0.5091 -179.4805 -178.9998 1.0106 0.8183 -179.699 -179.6347 -0.1521 0.4395 179.8486 -179.0902 0.319 -1.1756 179.4122 178.814 -0.5981 0.1891 179.9374 179.9588 -0.2929 -179.9337 0.5667 0.2934 -179.2062 -178.9684 0.653 -0.3719 179.2495 0.8778 -179.2451 -179.3377 0.5393 179.8398 -0.1094 0.078 -179.8712 -0.08 -179.8815 179.4004 -0.4011 178.9923 -1.027 -0.6279 179.3528 -0.1491 179.8706 179.9733 -0.007 -179.9397 0.1489 0.0089 -179.9025 179.939 -0.2545 -0.1497</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.778424"
                                 y3="-5.07771"
                                 z3="1.381008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.643942"
                                 y3="-2.133196"
                                 z3="-0.906627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.510613"
                                 y3="-2.359589"
                                 z3="-0.672869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.787107"
                                 y3="3.740461"
                                 z3="0.534828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.897185"
                                 y3="1.989134"
                                 z3="-0.086404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.155352"
                                 y3="0.26789"
                                 z3="0.388015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.017658"
                                 y3="-0.384421"
                                 z3="0.066906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.545662"
                                 y3="-1.68896"
                                 z3="-0.633267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.864236"
                                 y3="2.567247"
                                 z3="0.208292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.505671"
                                 y3="0.41947"
                                 z3="0.731465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.113972"
                                 y3="1.29062"
                                 z3="-0.23527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.292871"
                                 y3="1.990197"
                                 z3="0.137374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.292291"
                                 y3="-0.370136"
                                 z3="0.374849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.042024"
                                 y3="0.275926"
                                 z3="1.992044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.528969"
                                 y3="-1.806544"
                                 z3="0.060389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.584608"
                                 y3="1.479926"
                                 z3="-1.55191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.830414"
                                 y3="1.822508"
                                 z3="1.452941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.923643"
                                 y3="2.856005"
                                 z3="-0.813118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.218297"
                                 y3="0.989561"
                                 z3="2.355298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.209151"
                                 y3="2.317066"
                                 z3="-2.441889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.396295"
                                 y3="3.013148"
                                 z3="-2.069502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.195783"
                                 y3="0.340462"
                                 z3="0.100396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.009066"
                                 y3="-2.793577"
                                 z3="0.910443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.27446"
                                 y3="-2.157174"
                                 z3="-1.072528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.438151"
                                 y3="-0.291698"
                                 z3="-0.238367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.216686"
                                 y3="1.725737"
                                 z3="0.47076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.259396"
                                 y3="-4.127446"
                                 z3="0.579921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.497785"
                                 y3="-3.506284"
                                 z3="-1.374181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.637197"
                                 y3="0.454491"
                                 z3="-0.197312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.61675"
                                 y3="1.792548"
                                 z3="0.166738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.388828"
                                 y3="2.43369"
                                 z3="0.504474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.9907"
                                 y3="-4.512891"
                                 z3="-0.549609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.578754"
                                 y3="-0.382514"
                                 z3="2.727223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.669334"
                                 y3="0.960468"
                                 z3="-1.833522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.73341"
                                 y3="2.370613"
                                 z3="1.722172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.828121"
                                 y3="3.385878"
                                 z3="-0.515735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.619055"
                                 y3="0.85874"
                                 z3="3.360313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.807718"
                                 y3="2.466634"
                                 z3="-3.443842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.869684"
                                 y3="3.669974"
                                 z3="-2.798454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.44064"
                                 y3="-2.53076"
                                 z3="1.802222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.688258"
                                 y3="-1.379453"
                                 z3="-1.716316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.031545"
                                 y3="-1.401295"
                                 z3="-0.208656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.266952"
                                 y3="2.211708"
                                 z3="0.728887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.075301"
                                 y3="-3.773517"
                                 z3="-2.260982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.591468"
                                 y3="-0.039842"
                                 z3="-0.458947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.41017"
                                 y3="3.495147"
                                 z3="0.787961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.159871"
                                 y3="-5.564944"
                                 z3="-0.779916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                        </bondArray>
                        <formula concise="C23H15FN4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">415.26890319999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H15FN4O4/c24-17-8-3-7-16(13-17)23(20-10-4-6-15-5-1-2-9-19(15)20)26-25-21-12-11-18(27(29)30)14-22(21)28(31)32/h1-14,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,28,19,18,17,24,32,16,14,31,26,23,29,12,15,27,30,11,10,22,25,13,1,7,6,9,8,4,5,2,3/E:(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1,30.1,31.1,32.1/rA:47FO1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s11;s6s10;s10;s13;s11;s12;s12;s14s17;s16;s18s20;s7;s15;s15;s8s22;s22;s1s23;s24;s25;s9s29;s26s30;s27s28;s14;s16;s17;s18;s19;s20;s21;s23;s24;s7;s26;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 6.580691 0.000000 4.735436 2.158006 0.000000 11.026439 6.155036 7.028837 0.000000 10.536060 4.769012 6.204623 2.164567 0.000000 5.472631 5.520375 3.890564 6.884266 7.275028 0.000000 5.194202 4.141970 2.584080 6.323073 6.342405 1.380063 0.000000 5.851380 1.215850 1.233952 5.988918 5.006010 4.309267 2.929653 0.000000 10.195370 4.982602 6.024695 1.220248 1.219854 6.446300 5.676412 4.919279 0.000000 5.798644 7.766364 5.904103 8.935201 9.567991 2.380112 3.674470 6.551840 8.656905 0.000000 6.973003 8.506378 6.719485 9.264123 10.036600 3.191848 4.468494 7.306642 9.079358 1.436492 0.000000 7.990824 9.897421 8.115696 10.238523 11.192293 4.488678 5.817688 8.693255 10.173733 2.452389 1.420589 0.000000 4.841247 6.323719 4.417886 8.187825 8.535012 1.303795 2.330429 5.114820 7.737690 1.490954 2.539464 3.825055 0.000000 5.844542 8.560388 6.699215 9.595834 10.297713 3.302400 4.541281 7.358712 9.367678 1.377439 2.448614 2.818358 2.468660 0.000000 3.606644 6.256729 4.142674 9.193439 9.242770 2.509470 2.916811 5.123169 8.591356 2.521791 3.491715 4.696842 1.489352 3.218277 0.000000 7.407219 8.106971 6.440176 8.919087 9.607882 3.336709 4.367227 6.961749 8.698479 2.518849 1.431644 2.456058 2.967358 3.770737 3.809825 0.000000 8.002300 10.534637 8.712042 10.828353 11.829367 5.040547 6.402466 9.318869 10.792559 2.809533 2.465590 1.431010 4.299801 2.425054 5.099878 3.766980 0.000000 9.216337 10.790716 9.082414 10.831407 11.874829 5.556767 6.824504 9.613437 10.839972 3.764177 2.461554 1.432107 5.000597 4.250439 5.833197 2.812560 2.492355 0.000000 7.042283 9.946409 8.103384 10.535164 11.424316 4.571491 5.877056 8.739854 10.428624 2.427947 2.832175 2.434342 3.785824 1.422971 4.507471 4.263294 1.372128 3.744327 0.000000 8.672121 9.156032 7.597120 9.582252 10.382383 4.640384 5.608743 8.058961 9.455813 3.763765 2.435532 2.816716 4.339288 4.884050 5.107697 1.372195 4.247680 2.425455 5.078745 0.000000 9.510888 10.467236 8.861279 10.536280 11.511906 5.617956 6.739332 9.340625 10.519775 4.259934 2.824157 2.434631 5.201567 5.081593 5.998952 2.429173 3.743486 1.371601 4.868824 1.425662 0.000000 6.312089 3.623060 2.826187 4.964507 4.985599 2.369774 1.383675 2.545386 4.292757 4.744277 5.404532 6.695194 3.570285 5.569302 4.299420 5.184653 7.307071 7.605833 6.829812 6.291541 7.436881 0.000000 2.343478 5.974475 3.883731 9.435185 9.293914 3.220922 3.259325 4.934447 8.744926 3.549018 4.735394 5.853674 2.498028 3.837268 1.402542 5.177677 6.017079 7.086067 5.167098 6.495935 7.353329 4.555155 0.000000 4.097254 6.920432 4.805999 10.117043 10.113525 3.536204 3.908837 5.855424 9.497317 3.153878 3.645966 4.768494 2.500612 3.987572 1.400785 3.681643 5.361787 5.676040 5.042860 4.771543 5.677004 5.253286 2.436884 0.000000 6.580866 2.300352 2.307659 4.730088 4.146107 3.690360 2.441429 1.455969 3.776104 6.064269 6.740479 8.069506 4.770667 6.876743 5.201567 6.413866 8.700549 8.953098 8.184737 7.473137 8.697908 1.434526 5.230383 6.067104 0.000000 7.489067 4.762366 4.252549 4.100137 4.720898 2.785449 2.460393 3.826906 3.752552 4.906624 5.394786 6.523451 4.088374 5.663063 5.164818 5.215749 7.115874 7.342353 6.745550 6.186510 7.200130 1.434083 5.569829 6.134259 2.462698 0.000000 1.332695 6.405955 4.348306 10.562159 10.216964 4.535936 4.411167 5.523280 9.782799 4.717055 5.784412 6.842761 3.763046 4.955960 2.393568 6.143575 6.994018 8.008486 6.171776 7.380015 8.236969 5.668369 1.396824 2.764582 6.119600 6.808437 0.000000 3.607859 7.287540 5.185634 11.171350 10.960084 4.778778 4.917428 6.354122 10.455400 4.454812 4.968611 5.976490 3.787842 5.092424 2.426049 4.990132 6.467596 6.832152 6.089483 5.963007 6.825746 6.245111 2.818465 1.400345 6.845361 7.280391 2.395405 0.000000 7.900968 2.683151 3.559152 3.557516 2.734040 4.831765 3.724869 2.444563 2.476667 7.203084 7.796228 9.067333 6.013835 7.987215 6.572693 7.418957 9.707238 9.877052 9.231570 8.370931 9.573704 2.462140 6.607371 7.440282 1.412868 2.814473 7.507866 8.245043 0.000000 8.819456 4.069928 4.730856 2.302084 2.302848 5.014629 4.207449 3.729361 1.469050 7.275517 7.757423 8.911861 6.295814 8.018024 7.122825 7.410198 9.534365 9.649360 9.137431 8.265880 9.366195 2.823834 7.296262 8.038959 2.428433 2.420165 8.351416 9.003814 1.386848 0.000000 8.634549 4.941960 5.013275 2.731358 3.585434 4.155173 3.708863 4.279637 2.496639 6.233276 6.643812 7.703243 5.458124 6.944398 6.508573 6.389078 8.296329 8.426836 7.961119 7.226893 8.220053 2.442998 6.843289 7.458941 2.825241 1.369763 8.041156 8.571164 2.442981 1.425805 0.000000 2.348599 7.057541 4.991365 11.392458 11.022041 5.206103 5.145345 6.215536 10.602018 5.121966 5.919568 6.932683 4.301723 5.522504 2.812402 6.105013 7.225750 7.935504 6.608907 7.191221 8.046007 6.442374 2.459959 2.429684 6.883877 7.593664 1.399718 1.396536 8.290236 9.161338 8.849034 0.000000 5.205607 8.272671 6.432038 9.580874 10.165364 3.430422 4.473418 7.106910 9.291404 2.152108 3.444155 3.908359 2.681194 1.090252 3.200299 4.666872 3.399395 5.340461 2.170027 5.865565 6.151630 5.497192 3.402622 4.204774 6.708660 5.703735 4.513992 5.156162 7.830928 7.941175 6.963020 5.305040 0.000000 6.898298 7.091357 5.462770 8.302768 8.803171 2.776154 3.555317 5.971287 7.969029 2.751599 2.179539 3.439145 2.605681 4.121630 3.356033 1.089435 4.640730 3.901899 4.903496 2.140445 3.421330 4.366185 4.696611 3.265728 5.495347 4.582194 5.646204 4.566092 6.534947 6.648928 5.763819 5.631107 4.840562 0.000000 8.952418 11.613971 9.801783 11.662272 12.765124 6.108695 7.477101 10.398529 11.697687 3.899584 3.443751 2.175190 5.389854 3.421126 6.155281 4.629027 1.090095 2.705369 2.145628 4.869718 4.071550 8.344086 7.046076 6.346301 9.749315 8.073780 7.971594 7.388815 10.719395 10.482335 9.203369 8.157910 4.306006 5.581056 0.000000 10.036404 11.843862 10.127663 11.668030 12.808928 6.535971 7.837048 10.660000 11.743321 4.625339 3.440257 2.175194 5.956050 4.870636 6.765787 3.902139 2.704668 1.089625 4.071449 3.422197 2.145517 8.604488 7.965108 6.607870 9.973229 8.273340 8.861363 7.702595 10.872778 10.587719 9.321997 8.781657 5.939355 4.991461 2.459260 0.000000 7.342311 10.628338 8.800930 11.161357 12.073998 5.395211 6.645639 9.439389 11.079423 3.401498 3.921736 3.431316 4.635784 2.167685 5.248035 5.353016 2.147461 4.636741 1.089851 6.146551 5.845852 7.572165 5.689754 5.851747 8.899021 7.471851 6.624193 6.780019 9.924632 9.816874 8.646530 7.144939 2.470697 5.973870 2.492198 4.782470 0.000000 9.182284 9.117189 7.697751 9.556331 10.280347 5.152926 5.923459 8.095291 9.410154 4.659968 3.430996 3.906121 4.992613 5.865403 5.672291 2.145408 5.337104 3.398449 6.148293 1.089692 2.170499 6.489781 7.061499 5.223705 7.542834 6.412306 7.878443 6.328926 8.367523 8.283321 7.347616 7.599860 6.800891 2.481448 5.937726 4.306002 7.222381 0.000000 10.522751 11.303312 9.764350 11.166151 12.191786 6.629682 7.701247 10.209028 11.201498 5.349267 3.913280 3.431246 6.260198 6.148884 7.023219 3.401728 4.635626 2.146396 5.845518 2.171375 1.089444 8.331255 8.392722 6.608303 9.553482 8.042665 9.232949 7.691108 10.367548 10.114817 8.980020 8.961313 7.225242 4.302878 4.782303 2.492011 6.774678 2.473107 0.000000 2.603550 5.774850 3.855550 8.928568 8.822699 3.148621 3.121654 4.746666 8.263277 3.756958 5.089305 6.168505 2.725986 3.831542 2.177827 5.650876 6.192177 7.480278 5.193192 7.012742 7.834052 4.253334 1.089702 3.430255 4.921628 5.191526 2.171126 3.908072 6.220473 6.851496 6.402713 3.444218 3.168930 5.188159 7.214103 8.330935 5.601385 7.622217 8.901222 0.000000 5.188255 7.415179 5.392375 10.154456 10.290030 3.682059 4.231286 6.334868 9.613829 3.043205 3.082859 4.167192 2.709320 4.076440 2.164033 2.865976 4.988545 4.873584 4.952907 3.802899 4.726211 5.487477 3.423346 1.091119 6.395345 6.203546 3.855621 2.162579 7.702793 8.183558 7.510189 3.415586 4.555317 2.554833 5.929515 5.831682 5.874491 4.217938 5.605921 4.330982 0.000000 4.395344 3.751300 1.822488 7.043138 6.776111 2.133288 1.053641 2.565897 6.267222 4.087898 4.942917 6.322291 2.608444 4.924441 2.606308 4.814803 6.893212 7.345355 6.312756 6.066056 7.239579 2.117706 2.711996 3.499614 2.650253 3.412403 3.647213 4.271487 4.055218 4.816145 4.557680 4.351120 4.763566 3.938637 7.982481 8.370564 7.055110 6.337763 8.200569 2.736174 4.013783 0.000000 7.598976 5.740833 4.940483 4.775620 5.693309 2.432606 2.690772 4.718389 4.640307 4.176698 4.579356 5.595586 3.652531 4.889795 4.940690 4.535643 6.152528 6.412204 5.850369 5.486385 6.367547 2.181580 5.501463 5.905406 3.452061 1.097630 6.825650 7.161813 3.912059 3.422405 2.145226 7.580704 5.051019 4.093082 7.072265 7.298481 6.587868 5.837773 7.226823 5.153535 5.875299 3.740079 0.000000 4.498961 8.006975 5.976933 11.950678 11.721238 5.645906 5.801495 7.129655 11.234675 5.182698 5.454401 6.360424 4.659370 5.872591 3.413047 5.323742 6.941840 7.033011 6.730780 6.094739 6.916684 7.091210 3.909929 2.160170 7.657617 8.106129 3.390207 1.091492 9.034235 9.800130 9.378813 2.156810 6.052078 4.956821 7.789826 7.866438 7.445800 6.356905 7.675562 4.999551 2.485559 5.167752 7.976051 0.000000 8.327129 2.341016 3.862468 3.913637 2.441399 5.817043 4.616816 2.633496 2.704907 8.197055 8.809361 10.108255 6.941934 8.980214 7.354697 8.387639 10.758220 10.912329 10.257248 9.324053 10.567405 3.462394 7.281850 8.168990 2.179188 3.920558 8.045004 8.848157 1.106097 2.167766 3.449371 8.803730 8.776197 7.457166 11.782208 11.922491 10.938417 9.259500 11.343356 6.906800 8.481120 4.765406 5.018154 9.607317 0.000000 9.559807 6.006003 6.100915 2.402933 3.897674 4.825774 4.614659 5.377101 2.686904 6.667845 6.962138 7.875594 6.101165 7.310541 7.282334 6.743402 8.434877 8.510252 8.180954 7.458902 8.326963 3.449568 7.687178 8.229530 3.923561 2.157738 8.941591 9.412695 3.423733 2.177291 1.098868 9.751265 7.393524 6.252850 9.259718 9.330465 8.833804 7.591319 9.024906 7.222812 8.199021 5.534099 2.498817 10.207393 4.336933 0.000000 2.610629 7.621340 5.665614 12.307460 11.814200 6.277269 6.136091 6.899121 11.467143 6.181995 6.943033 7.903877 5.391865 6.525160 3.902527 7.099758 8.166511 8.862952 7.551703 8.123375 8.958141 7.390568 3.444146 3.422229 7.709621 8.594910 2.174031 2.169197 9.097976 10.047459 9.819158 1.090172 6.271608 6.628100 9.055589 9.676935 8.028250 8.486604 9.833682 4.339293 4.321386 5.277068 8.631102 2.498155 9.524339 10.750295 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1687718 0.0832745 0.0626081</array>
                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 id="a47"
                                 x3="-1.487143"
                                 y3="-5.922026"
                                 z3="0.273521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                        </bondArray>
                        <formula concise="C23H15FN4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">415.26890319999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H15FN4O4/c24-17-8-3-7-16(13-17)23(20-10-4-6-15-5-1-2-9-19(15)20)26-25-21-12-11-18(27(29)30)14-22(21)28(31)32/h1-14,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,28,19,18,17,24,32,16,14,31,26,23,29,12,15,27,30,11,10,22,25,13,1,7,6,9,8,4,5,2,3/E:(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1,30.1,31.1,32.1/rA:47FO1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s11;s6s10;s10;s13;s11;s12;s12;s14s17;s16;s18s20;s7;s15;s15;s8s22;s22;s1s23;s24;s25;s9s29;s26s30;s27s28;s14;s16;s17;s18;s19;s20;s21;s23;s24;s7;s26;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 6.109095 0.000000 4.303548 2.278355 0.000000 10.599734 6.275097 7.174602 0.000000 10.010816 4.798656 6.316116 2.286170 0.000000 5.463110 5.624800 3.908398 6.952709 7.365937 0.000000 5.011926 4.240495 2.609149 6.387451 6.413387 1.386900 0.000000 5.404338 1.287086 1.315332 6.064711 5.033600 4.341350 2.955858 0.000000 9.684768 5.024035 6.105028 1.294883 1.292638 6.476032 5.691645 4.923384 0.000000 6.000071 7.853700 5.859672 9.113354 9.742012 2.424413 3.695864 6.572892 8.783248 0.000000 7.413059 8.552577 6.749016 8.922115 9.832370 3.006576 4.363989 7.278787 8.770688 1.458841 0.000000 8.435573 10.000933 8.165703 10.073342 11.141383 4.423633 5.795838 8.724137 10.031621 2.500843 1.454551 0.000000 4.951733 6.398355 4.378310 8.284488 8.634929 1.333234 2.332969 5.123157 7.786081 1.486108 2.606112 3.900433 0.000000 5.842607 8.776529 6.658273 10.373176 10.953265 3.625122 4.769111 7.516681 10.022031 1.412368 2.472895 2.831231 2.466368 0.000000 3.704981 6.146531 3.912061 9.163630 9.175444 2.495183 2.805883 4.960136 8.492210 2.572814 3.899414 5.040268 1.506055 2.909803 0.000000 8.055499 8.111739 6.573806 7.901132 8.912449 2.934349 4.134757 6.886810 7.822096 2.558257 1.435362 2.470071 3.109423 3.816051 4.510837 0.000000 8.272768 10.709182 8.724012 11.214521 12.195042 5.162576 6.508874 9.425290 11.116030 2.867400 2.503517 1.432882 4.348881 2.437469 5.190114 3.789388 0.000000 9.805651 10.866909 9.182430 10.247554 11.527428 5.394253 6.737765 9.614158 10.360713 3.817511 2.500170 1.434604 5.103258 4.265596 6.336682 2.830698 2.482308 0.000000 7.087736 10.168221 8.069910 11.352410 12.114042 4.850177 6.087599 8.899942 11.115386 2.480357 2.875047 2.455763 3.800465 1.421775 4.314145 4.307401 1.394726 3.760277 0.000000 9.453046 9.159254 7.792644 8.156375 9.416031 4.251630 5.371495 7.983887 8.267995 3.829307 2.470857 2.835616 4.506967 4.940790 5.898064 1.398324 4.268065 2.437526 5.128972 0.000000 10.259968 10.503940 9.030603 9.376103 10.749916 5.335420 6.571715 9.300965 9.569631 4.335502 2.877990 2.462679 5.353246 5.132786 6.700457 2.458322 3.763402 1.394551 4.917377 1.428131 0.000000 5.978287 3.702938 2.860282 5.040219 5.059828 2.387004 1.378652 2.547147 4.313056 4.811216 5.215605 6.632985 3.590233 5.972932 4.181677 4.681366 7.496638 7.388884 7.221370 5.708680 7.007318 0.000000 2.410924 5.738187 3.562036 9.216124 9.032301 3.170647 3.066868 4.649365 8.456216 3.664535 5.038395 6.148845 2.540819 3.790108 1.420243 5.646084 6.182266 7.476981 5.167572 7.043905 7.864405 4.298873 0.000000 4.193981 6.760068 4.511871 10.182095 10.099436 3.578226 3.847274 5.667531 9.472667 3.197261 4.386090 5.378667 2.535965 3.329558 1.420386 5.015110 5.436551 6.637243 4.556333 6.316339 7.041804 5.195680 2.452740 0.000000 6.158186 2.376562 2.387238 4.792710 4.181354 3.727699 2.469279 1.463034 3.770609 6.131194 6.612999 8.045371 4.802146 7.228015 5.074521 6.051163 8.884213 8.802001 8.533781 7.032925 8.372739 1.445662 4.954304 5.968144 0.000000 7.161871 4.839014 4.289885 4.164475 4.808060 2.789211 2.443876 3.827339 3.774793 5.015637 5.066882 6.378090 4.120524 6.267636 5.084092 4.313112 7.388734 6.914643 7.346141 5.091228 6.375625 1.434972 5.334618 6.149021 2.462929 0.000000 1.405295 6.004369 3.888180 10.266490 9.834607 4.495690 4.207363 5.113034 9.400738 4.847710 6.255115 7.293069 3.815536 4.752280 2.427727 6.905217 7.184998 8.653219 6.047259 8.300461 9.097295 5.368918 1.403813 2.788823 5.755641 6.542451 0.000000 3.696297 6.970453 4.763562 11.131276 10.807490 4.803882 4.808743 6.040746 10.312293 4.535563 5.772711 6.689456 3.835520 4.428465 2.458530 6.425290 6.589483 7.970783 5.569788 7.718564 8.425395 6.107194 2.833268 1.412406 6.638408 7.220102 2.413566 0.000000 7.413730 2.732465 3.640921 3.633993 2.770039 4.874419 3.753823 2.446658 2.478096 7.297707 7.614922 9.013091 6.056944 8.451799 6.453355 6.888425 9.947301 9.628086 9.704455 7.690275 9.053453 2.488269 6.318408 7.360051 1.411776 2.838608 7.116852 8.043374 0.000000 8.350806 4.131667 4.807933 2.369216 2.376194 5.039120 4.218427 3.736067 1.473271 7.385890 7.470529 8.784745 6.336484 8.612114 7.019393 6.606176 9.820288 9.231919 9.748219 7.213087 8.542401 2.839809 7.013975 8.007137 2.423771 2.432693 7.988641 8.863099 1.399278 0.000000 8.249263 5.016787 5.080825 2.773403 3.662549 4.180388 3.717739 4.289735 2.501644 6.369745 6.301112 7.545482 5.512025 7.627171 6.440863 5.409368 8.620276 7.924969 8.659726 5.953410 7.233742 2.464078 6.601688 7.487622 2.827890 1.391520 7.748472 8.510383 2.461628 1.423836 0.000000 2.416722 6.623338 4.492266 11.185539 10.696974 5.198141 4.977719 5.799453 10.293687 5.240843 6.602520 7.565426 4.357890 5.058144 2.851991 7.274066 7.401213 8.909031 6.259727 8.631624 9.382640 6.199856 2.470337 2.454929 6.558516 7.410099 1.405198 1.413301 7.946693 8.870048 8.644050 0.000000 4.922529 8.530967 6.344244 10.704830 11.092739 3.884739 4.799339 7.315018 10.247042 2.167003 3.465474 3.925519 2.636493 1.094448 2.514732 4.715034 3.418820 5.359816 2.171734 5.927586 6.207186 6.081049 3.115306 2.932755 7.210461 6.576503 3.893989 3.783475 8.500203 8.809278 7.949659 4.215296 0.000000 7.571811 7.070333 5.634792 7.082324 7.938402 2.245095 3.243551 5.867239 6.897567 2.793945 2.181856 3.460201 2.778411 4.189734 4.137987 1.090545 4.676499 3.921151 4.964309 2.158478 3.443986 3.689930 5.200507 4.722368 5.016822 3.405617 6.455307 6.098118 5.854272 5.642184 4.533106 6.871029 4.914287 0.000000 9.233144 11.801442 9.820037 12.093233 13.171124 6.237800 7.593299 10.516898 12.062200 3.963696 3.489031 2.184155 5.444807 3.437639 6.252073 4.652851 1.096370 2.692234 2.168892 4.884295 4.083277 8.551100 7.216533 6.431884 9.950889 8.372352 8.172563 7.524150 10.985035 10.801400 9.561510 8.346977 4.329651 5.616730 0.000000 10.599934 11.941156 10.220091 11.222351 12.569018 6.425858 7.785452 10.682285 11.385198 4.680963 3.484466 2.181742 6.050545 4.877965 7.211400 3.927086 2.686479 1.096473 4.077134 3.439094 2.167867 8.458289 8.328967 7.451913 9.878662 7.965862 9.462095 8.733098 10.702795 10.280942 8.953348 9.680678 5.950314 5.017577 2.429396 0.000000 7.243358 10.904398 8.753942 12.320205 13.033569 5.766795 6.933883 9.656131 12.058769 3.460112 3.969549 3.452765 4.645874 2.180196 4.908035 5.402025 2.167726 4.647542 1.094673 6.196916 5.889994 8.111353 5.597313 5.052775 9.380543 8.302295 6.298955 5.855956 10.584647 10.680932 9.623089 6.449478 2.487595 6.043355 2.510457 4.777778 0.000000 10.038196 9.058029 7.923529 7.583015 8.912144 4.675058 5.602385 7.958849 7.768714 4.715518 3.458659 3.931148 5.159236 5.921695 6.537141 2.160758 5.363417 3.426448 6.200937 1.095620 2.187069 5.707008 7.650697 6.957729 6.925315 4.962305 8.905486 8.340835 7.417811 6.837503 5.618717 9.245196 6.861765 2.480974 5.960593 4.341645 7.276186 0.000000 11.345404 11.340452 9.972512 9.753264 11.259294 6.334961 7.524036 10.169785 10.060406 5.430652 3.973048 3.458048 6.425863 6.199790 7.779334 3.445372 4.647438 2.167021 5.888056 2.191913 1.095152 7.850430 8.946166 8.092130 9.181069 7.108605 10.182525 9.469650 9.757023 9.143746 7.827644 10.453999 7.281219 4.340980 4.779765 2.507628 6.808873 2.516605 0.000000 2.626568 5.599206 3.639800 8.644686 8.528250 3.093846 2.937982 4.511722 7.926167 3.897179 5.191216 6.306591 2.784832 4.095012 2.202459 5.742059 6.384729 7.596921 5.429835 7.113431 7.947647 3.974437 1.094523 3.457681 4.644378 4.897088 2.165753 3.927229 5.914486 6.524065 6.096589 3.448564 3.503071 5.276779 7.409057 8.454140 5.878995 7.692440 9.013266 0.000000 5.288486 7.337214 5.169815 10.360256 10.413287 3.762158 4.235885 6.228608 9.726714 3.038115 3.955982 4.858263 2.735543 3.281761 2.177687 4.532997 5.006647 6.012221 4.327665 5.722856 6.385957 5.529217 3.442355 1.094599 6.396564 6.335556 3.883390 2.178745 7.738717 8.279997 7.668706 3.445643 3.197361 4.353882 5.961987 6.808832 4.912727 6.366920 7.396039 4.364553 0.000000 4.241739 3.794149 1.790303 7.064341 6.783079 2.154383 1.041565 2.540169 6.229214 4.101034 4.982135 6.393084 2.624123 4.989753 2.494102 4.902103 6.967900 7.432983 6.380499 6.187342 7.356167 2.062453 2.538972 3.392041 2.619118 3.362371 3.442009 4.112820 4.023588 4.775530 4.524212 4.152926 4.818368 4.044850 8.063941 8.459718 7.133600 6.452623 8.336620 2.620682 3.956963 0.000000 7.332182 5.806139 4.947555 4.838543 5.785561 2.408145 2.647787 4.705016 4.667566 4.296373 4.174389 5.409240 3.674594 5.564154 4.878512 3.429288 6.453013 5.898669 6.522317 4.178690 5.391939 2.166263 5.295102 5.959282 3.443146 1.091515 6.610980 7.156910 3.929850 3.434038 2.168914 7.458264 6.006989 2.670726 7.399464 6.931555 7.505675 4.159780 6.141638 4.874717 6.047157 3.679749 0.000000 4.583680 7.673226 5.551310 11.965176 11.602257 5.690219 5.717277 6.818020 11.136067 5.255400 6.377243 7.191390 4.709882 5.093512 3.448390 7.012737 7.052239 8.411680 6.083112 8.226471 8.875612 6.987003 3.927804 2.175522 7.473553 8.094399 3.408998 1.094549 8.859830 9.701592 9.370242 2.172233 4.517643 6.734921 7.916681 9.122122 6.305818 8.835753 9.881798 5.021760 2.507668 5.022676 8.026700 0.000000 7.790786 2.372987 3.947790 3.987064 2.452437 5.849682 4.639305 2.637606 2.703111 8.269588 8.644990 10.057751 6.970288 9.387495 7.214113 7.928510 10.969854 10.690532 10.675794 8.731081 10.108123 3.476230 6.975049 8.049160 2.174040 3.931546 7.615118 8.594080 1.092939 2.173874 3.455374 8.405165 9.366777 6.877952 12.018929 11.769769 11.530332 8.427751 10.802615 6.597570 8.474143 4.730638 5.022774 9.371274 0.000000 9.178883 6.074251 6.160383 2.425383 3.980655 4.840129 4.613170 5.381542 2.696748 6.817883 6.551555 7.668083 6.153756 8.081160 7.226671 5.578440 8.802307 7.876148 8.987018 5.894794 7.090833 3.462878 7.452898 8.287381 3.920399 2.172393 8.663084 9.386247 3.437756 2.174790 1.093017 9.572646 8.506156 4.836052 9.670518 8.854558 9.969199 5.468121 7.564049 6.910927 8.395260 5.495229 2.528680 10.242340 4.340536 0.000000 2.643198 7.092623 5.121956 12.038017 11.402156 6.265933 5.956913 6.421561 11.088873 6.310398 7.672916 8.595418 5.451151 6.043425 3.945248 8.353958 8.360813 9.944017 7.175693 9.703608 10.442354 7.116801 3.450815 3.456929 7.332667 8.379728 2.171212 2.198390 8.687966 9.696954 9.569830 1.093563 5.148430 7.943877 9.267281 10.687260 7.261856 10.309351 11.510033 4.332848 4.364561 5.069833 8.486895 2.532356 9.046207 10.528907 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1568259 0.0907494 0.0607050</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= 332 332 332 332 332 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 24753 NPrTT= 130003 LenC2= 19361 LenP2D= 58979.</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= 350 RedAO= T EigKep= 3.25D-04 NBF= 350</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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= 332 332 332 332 332 MxSgAt= 47 MxSgA2= 47.</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">-1502.48328806271</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1502.15106255291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.332225509798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1500.53485705193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.616205500981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1502.93806610000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.403209048070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1502.98677841181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048712311809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1502.90263753268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.084140879133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.10233571992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199698187240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11700306326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014667343347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11755982137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000556758102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11924805522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001688233851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11935591109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107855869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11936214438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006233296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11935092735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011217036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11935871102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007783678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11933451233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024198692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11936765107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033138736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11937041705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002765979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11937051714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11937052563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11937052727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11937052745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.11937052753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-1503.11937053</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.498082566224e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.420083771217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.463671395699e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      390344 IEndB=      390344 NGot=   402653184 MDV=   402402331</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402402331 LenY=   402279390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.47567800e+00 3.73641364e-03 -1.79379487e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">9 8 8 8 8 7 7 7 7 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020793691 -0.041575592 0.034937476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.089550201 -0.035487301 -0.022070136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.079824960 -0.052421764 -0.003048589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008152011 0.094678936 0.026612675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.082910665 -0.047650870 -0.023964409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008517081 0.014395263 0.003722606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007781115 -0.010180839 -0.001693110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007347237 0.067593389 0.019374851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058802121 -0.039718152 -0.002805226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009564524 0.001746547 -0.012647163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010032080 -0.005412881 -0.001229327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014111279 0.008690133 0.003967840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010190221 -0.002430970 -0.000121849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007703688 -0.001662379 0.012068543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009392965 0.010183690 0.003455636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007878845 -0.010801746 0.009256474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007572223 0.009972472 -0.010718128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006025356 -0.001962230 0.015091706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004539591 -0.009098915 0.014356757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005194264 0.009163791 -0.012694455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003705148 0.004418538 -0.016269528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004089498 -0.011447074 -0.002711198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002285068 -0.002043348 -0.000101292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007224311 0.003723348 -0.009011232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005497840 0.023514253 0.005701990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022097912 -0.007319490 0.001094624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014039463 0.025655889 -0.022841284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006030264 0.000497656 -0.009366755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012083322 -0.013306135 -0.005262177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018687866 0.001147359 0.002867863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019809003 0.013375204 0.000890037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000512014 -0.005197338 -0.000721416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002374917 -0.002539986 0.001110601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003493578 -0.001262879 -0.001125331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003558609 0.001986481 0.001096975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003832098 0.002285419 0.001183903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002047294 0.000373418 0.003210794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002211960 -0.000115320 -0.003374655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002464381 0.002707749 -0.002058771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001927727 -0.001457185 0.002901482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668221 0.001531003 -0.001091060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006492045 0.013501875 0.002579449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002214112 -0.004516143 -0.001473416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001108468 -0.000716057 -0.001818117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006898875 0.003589429 0.001867170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000269658 -0.003501279 -0.000924759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000959042 -0.002905969 0.001793929</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.094678936</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020608952</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16220929454</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16222862034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019325799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16222731827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001302077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16222870948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001391213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16222874719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16222877228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16222877496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16222877544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16222877554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16222877551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-1503.16222878</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.496235151483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.386149658709e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.447979834471e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      390344 IEndB=      390344 NGot=   402653184 MDV=   402402331</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402402331 LenY=   402279390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="350">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350</array>
                     <array dataType="xsd:string" dictRef="x:label" size="350">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="350">-24.291778 -18.813810 -18.813173 -18.800638 -18.800398 -14.225085 -14.212601 -14.095006 -14.068188 -10.015594 -10.011838 -10.000227 -9.986403 -9.986384 -9.961478 -9.959570 -9.956629 -9.948206 -9.947447 -9.946501 -9.944921 -9.943835 -9.942274 -9.941400 -9.937756 -9.931722 -9.930662 -9.928179 -9.924225 -9.923832 -9.923439 -9.918199 -1.121399 -1.120240 -1.109445 -0.978641 -0.962411 -0.954167 -0.859784 -0.829567 -0.815447 -0.807194 -0.776097 -0.766616 -0.743207 -0.726704 -0.721451 -0.710655 -0.691963 -0.679236 -0.673762 -0.651520 -0.628323 -0.599437 -0.588962 -0.582092 -0.572524 -0.570211 -0.562190 -0.540226 -0.523166 -0.518792 -0.500158 -0.488876 -0.483536 -0.481328 -0.477863 -0.474830 -0.470203 -0.468866 -0.465015 -0.461139 -0.449001 -0.445884 -0.431633 -0.426008 -0.423473 -0.422668 -0.415480 -0.412356 -0.410173 -0.404263 -0.393178 -0.390480 -0.376116 -0.371961 -0.368759 -0.363915 -0.362181 -0.356613 -0.349667 -0.343207 -0.330773 -0.320716 -0.317079 -0.313701 -0.302582 -0.283767 -0.282274 -0.279770 -0.274616 -0.268177 -0.267088 -0.264265 -0.258309 -0.250956 -0.246172 -0.242515 -0.239514 -0.232088 -0.206565 -0.152653 -0.140826 -0.109973 -0.086847 -0.072471 -0.068987 -0.059610 -0.057869 -0.041538 -0.010865 0.027387 0.030992 0.033062 0.057928 0.063295 0.065712 0.070542 0.082811 0.088135 0.092040 0.099169 0.104557 0.108265 0.109114 0.114775 0.119513 0.122714 0.125387 0.127588 0.128895 0.137434 0.142455 0.145799 0.148311 0.150699 0.155482 0.164961 0.176674 0.181074 0.187546 0.192061 0.192671 0.200906 0.207525 0.210435 0.214860 0.216050 0.228087 0.231229 0.236492 0.238084 0.246776 0.248599 0.252191 0.260405 0.261415 0.265481 0.274603 0.277297 0.284467 0.290122 0.292677 0.295496 0.298392 0.303564 0.305659 0.309532 0.312243 0.316421 0.320072 0.328270 0.332561 0.333321 0.335867 0.340925 0.345532 0.348742 0.350737 0.353986 0.355906 0.362440 0.364042 0.364902 0.367021 0.371422 0.374351 0.375381 0.380459 0.383677 0.383839 0.386196 0.393912 0.399468 0.405100 0.407633 0.412180 0.416681 0.419328 0.424260 0.436558 0.440131 0.441823 0.451807 0.459477 0.467206 0.478992 0.490677 0.493583 0.497235 0.508607 0.510572 0.519077 0.524091 0.528124 0.530152 0.550114 0.553032 0.558156 0.560582 0.570812 0.575544 0.581678 0.583656 0.590486 0.598056 0.600134 0.604055 0.607248 0.622736 0.625656 0.630899 0.637345 0.647771 0.661068 0.663984 0.670899 0.673620 0.677878 0.686687 0.693827 0.696067 0.707587 0.729456 0.730221 0.738652 0.754884 0.763466 0.794339 0.798800 0.806971 0.814676 0.826266 0.852844 0.859857 0.869905 0.881865 0.891914 0.898404 0.902896 0.908984 0.928222 0.933410 0.935395 0.942801 0.953988 0.965049 0.968555 0.978009 0.979777 0.986253 0.998617 1.004941 1.011707 1.050057 1.062594 1.068264 1.083813 1.088281 1.107997 1.118037 1.119186 1.135997 1.162703 1.172813 1.186677 1.199769 1.222545 1.245717 1.248112 1.273148 1.279360 1.301013 1.317594 1.347087 1.358960 1.390539 1.419746 1.440663 1.446590 1.472023 1.488391 1.533724 1.563767 1.610484 1.738728 1.774756 1.917167 22.211644 22.239435 22.372542 22.459725 22.488264 22.523751 22.530045 22.544989 22.558958 22.562640 22.595319 22.609246 22.614543 22.632352 22.646086 22.663375 22.675164 22.685018 22.716370 22.732330 22.740087 22.753364 22.773129 31.324722 31.352936 31.472155 31.528953 41.446171 41.449216 41.540914 41.565373 52.973376</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="350">37.167778 29.116736 29.116657 29.116844 29.116877 22.047005 22.046813 22.043708 22.045589 15.957255 15.955403 15.954005 15.953457 15.953977 15.952871 15.953647 15.954086 15.953774 15.953838 15.953195 15.955605 15.954599 15.953863 15.954473 15.953369 15.953803 15.953903 15.955026 15.953938 15.955467 15.955472 15.953453 3.666161 2.476329 2.489540 2.068680 2.730507 2.813412 1.722329 1.633825 1.529276 1.709350 1.886681 1.591327 1.736580 1.765576 1.629458 1.775913 1.650610 1.678765 2.053875 1.924578 1.659332 1.551759 1.578763 1.671293 1.535635 1.516498 1.959493 1.769525 1.783952 1.693833 2.284528 1.453926 1.634484 1.687667 1.795798 1.893797 1.707272 1.578424 1.442437 1.388755 2.013121 2.139441 1.363021 2.182848 1.328592 1.400598 1.355705 1.442389 1.902140 1.630346 1.316661 1.455317 1.352983 1.127107 1.713524 1.356353 1.463785 1.411403 1.409306 1.609835 2.549239 1.387292 1.300915 1.397577 1.298494 1.804536 2.222374 1.922385 1.305911 1.487144 2.155846 2.292671 2.377050 1.760370 2.212384 1.250871 2.583721 1.432341 1.515555 2.428898 2.341298 1.750879 1.450325 1.518648 1.687913 1.528129 1.727103 1.938325 1.654657 2.258872 1.929718 2.821430 1.996373 2.062864 2.975716 2.012150 1.810231 1.293229 1.584695 1.930700 1.388877 1.379061 1.259130 1.328559 1.500189 1.329561 1.586348 1.480451 1.404402 2.518191 1.636066 1.855575 1.678966 2.016714 1.947351 1.461380 1.879956 1.941161 1.688844 1.991477 1.634392 1.504263 1.415454 1.350885 1.416433 1.857215 1.155418 1.513260 1.519398 1.770532 1.570684 1.571253 1.550412 1.537697 1.451381 1.422188 1.421162 1.542812 1.606882 1.647321 1.640376 1.775706 1.572513 1.726267 1.634491 1.782731 1.858744 1.720354 1.711167 1.804377 1.797551 1.774221 1.693219 1.710877 1.850436 2.107300 1.959175 1.737006 2.195207 2.119777 1.723673 1.890872 2.126184 2.005727 1.703583 1.817658 1.742187 1.975832 1.773526 2.110152 2.000935 1.924543 1.909598 2.015598 2.191836 2.275308 2.014320 2.104529 1.758486 2.132640 1.972322 1.800900 2.050355 1.741995 2.003660 2.331364 2.350358 1.944749 2.168193 2.238785 2.384365 2.242615 2.601437 1.951551 2.300249 2.201791 2.351377 2.054098 2.354050 2.552327 2.858741 2.516601 2.408474 2.515293 2.569807 2.407463 2.282886 2.464711 2.527334 2.298168 2.638628 2.485582 2.399968 2.475602 2.591787 2.327470 2.452735 2.602321 2.752353 2.357953 2.485297 2.347594 2.234888 2.309123 2.232515 1.992058 2.394702 2.379716 2.325703 2.252873 2.361671 2.481760 2.590778 2.884113 2.714090 2.719697 2.838040 2.812647 3.055624 2.969952 2.729882 2.907156 2.857013 2.922348 2.887835 2.868699 2.991474 2.877161 2.928207 2.963495 2.853520 2.915654 2.915151 2.951612 3.010634 3.042244 2.817624 2.900920 2.631250 2.842932 2.947497 2.655074 2.944523 2.788463 3.108903 2.684755 2.761953 2.826200 2.890459 2.752155 2.959451 3.088603 3.791388 2.974679 3.694810 3.216336 3.054887 3.154389 3.686497 3.045154 4.218605 4.523867 4.725414 5.343923 5.367325 6.420621 57.413995 57.409620 57.405198 57.406531 57.405239 57.413048 57.413556 57.404139 57.402691 57.406815 57.407999 57.399661 57.400487 57.399608 57.399620 57.398936 57.400497 57.403014 57.395239 57.384123 57.384150 57.389889 57.375552 80.066277 80.066966 80.090949 80.045838 105.851210 105.850901 105.838562 105.837299 135.434820</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.496235151483D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20216.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 17:00:14 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">F O O O O N N N N C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.163130 -0.163245 -0.235982 -0.186006 -0.183322 0.063142 -0.440733 0.045046 0.029772 0.366615 0.150103 0.377548 -0.265687 -0.423268 0.399678 -0.350530 -0.455588 -0.434968 -0.237999 -0.277536 -0.242554 0.311161 -0.565256 -0.405741 0.200629 -0.278383 0.356299 -0.179032 -0.518627 0.415271 -0.369267 -0.404437 0.244835 0.254036 0.246094 0.244641 0.235925 0.235682 0.236159 0.284883 0.267208 0.391888 0.300683 0.240867 0.327400 0.290283 0.265442</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="106">-14.22508 -14.21260 -14.09501 -14.06819 -10.01559 -10.01184 -10.00023 -9.98640 -9.98638 -9.96148 -9.95957 -9.95663 -9.94821 -9.94745 -9.94650 -9.94492 -9.94383 -9.94227 -9.94140 -9.93776 -9.93172 -9.93066 -9.92818 -9.92422 -9.92383 -9.92344 -9.91820 -1.12140 -1.12024 -1.10945 -0.97864 -0.96241 -0.95417 -0.85978 -0.82957 -0.81545 -0.80719 -0.77610 -0.76662 -0.74321 -0.72670 -0.72145 -0.71066 -0.69196 -0.67924 -0.67376 -0.65152 -0.62832 -0.59944 -0.58896 -0.58209 -0.57252 -0.57021 -0.56219 -0.54023 -0.52317 -0.51879 -0.50016 -0.48888 -0.48354 -0.48133 -0.47786 -0.47483 -0.47020 -0.46887 -0.46501 -0.46114 -0.44900 -0.44588 -0.43163 -0.42601 -0.42347 -0.42267 -0.41548 -0.41236 -0.41017 -0.40426 -0.39318 -0.39048 -0.37612 -0.37196 -0.36876 -0.36392 -0.36218 -0.35661 -0.34967 -0.34321 -0.33077 -0.32072 -0.31708 -0.31370 -0.30258 -0.28377 -0.28227 -0.27977 -0.27462 -0.26818 -0.26709 -0.26427 -0.25831 -0.25096 -0.24617 -0.24252 -0.23951 -0.23209 -0.20656</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.15265 -0.14083 -0.10997 -0.08685 -0.07247 -0.06899 -0.05961 -0.05787 -0.04154 -0.01086 0.02739 0.03099 0.03306 0.05793 0.06330 0.06571 0.07054 0.08281 0.08813 0.09204 0.09917 0.10456 0.10827 0.10911 0.11478 0.11951 0.12271 0.12539 0.12759 0.12889 0.13743 0.14246 0.14580 0.14831 0.15070 0.15548 0.16496 0.17667 0.18107 0.18755 0.19206 0.19267 0.20091 0.20753 0.21044 0.21486 0.21605 0.22809 0.23123 0.23649 0.23808 0.24678 0.24860 0.25219 0.26041 0.26141 0.26548 0.27460 0.27730 0.28447 0.29012 0.29268 0.29550 0.29839 0.30356 0.30566 0.30953 0.31224 0.31642 0.32007 0.32827 0.33256 0.33332 0.33587 0.34093 0.34553 0.34874 0.35074 0.35399 0.35591 0.36244 0.36404 0.36490 0.36702 0.37142 0.37435 0.37538 0.38046 0.38368 0.38384 0.38620 0.39391 0.39947 0.40510 0.40763 0.41218 0.41668 0.41933 0.42426 0.43656 0.44013 0.44182 0.45181 0.45948 0.46721 0.47899 0.49068 0.49358 0.49724 0.50861 0.51057 0.51908 0.52409 0.52812 0.53015 0.55011 0.55303 0.55816 0.56058 0.57081 0.57554 0.58168 0.58366 0.59049 0.59806 0.60013 0.60406 0.60725 0.62274 0.62566 0.63090 0.63735 0.64777 0.66107 0.66398 0.67090 0.67362 0.67788 0.68669 0.69383 0.69607 0.70759 0.72946 0.73022 0.73865 0.75488 0.76347 0.79434 0.79880 0.80697 0.81468 0.82627 0.85284 0.85986 0.86990 0.88187 0.89191 0.89840 0.90290 0.90898 0.92822 0.93341 0.93539 0.94280 0.95399 0.96505 0.96855 0.97801 0.97978 0.98625 0.99862 1.00494 1.01171 1.05006 1.06259 1.06826 1.08381 1.08828 1.10800 1.11804 1.11919 1.13600 1.16270 1.17281 1.18668 1.19977 1.22254 1.24572 1.24811 1.27315 1.27936 1.30101 1.31759 1.34709 1.35896 1.39054 1.41975 1.44066 1.44659 1.47202 1.48839 1.53372 1.56377 1.61048 1.73873 1.77476 1.91717 22.21164 22.23943 22.37254 22.45973 22.48826 22.52375 22.53004 22.54499 22.55896 22.56264 22.59532 22.60925 22.61454 22.63235 22.64609 22.66338 22.67516 22.68502 22.71637 22.73233 22.74009 22.75336 22.77313 31.32472 31.35294 31.47215 31.52895 41.44617 41.44922 41.54091 41.56537 52.97338</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="350">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350</array>
                        <array dataType="xsd:string"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H15FN4O4/c24-17-8-3-7-16(13-17)23(20-10-4-6-15-5-1-2-9-19(15)20)26-25-21-12-11-18(27(29)30)14-22(21)28(31)32/h1-14,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,28,19,18,17,24,32,16,14,31,26,23,29,12,15,27,30,11,10,22,25,13,1,7,6,9,8,4,5,2,3/E:(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1,30.1,31.1,32.1/rA:47FO1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s11;s6s10;s10;s13;s11;s12;s12;s14s17;s16;s18s20;s7;s15;s15;s8s22;s22;s1s23;s24;s25;s9s29;s26s30;s27s28;s14;s16;s17;s18;s19;s20;s21;s23;s24;s7;s26;s28;s29;s31;s32;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263349</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H15FN4O4)]</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="-0.12157"
                        y3="-4.79217"
                        z3="2.23442"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.53127"
                        y3="-2.3517"
                        z3="-0.88266"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.28754"
                        y3="-2.55808"
                        z3="-0.54507"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.61099"
                        y3="3.78997"
                        z3="-0.18198"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.78643"
                        y3="1.87475"
                        z3="-0.6025"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.35928"
                        y3="0.23966"
                        z3="0.12022"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.8311"
                        y3="-0.4456"
                        z3="-0.07191"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.38199"
                        y3="-1.83287"
                        z3="-0.62468"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.68663"
                        y3="2.50985"
                        z3="-0.36174"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.77136"
                        y3="0.25566"
                        z3="0.36387"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.03288"
                        y3="1.5792"
                        z3="-0.19116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.33101"
                        y3="2.18643"
                        z3="0.05755"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.48146"
                        y3="-0.47102"
                        z3="0.23492"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.79487"
                        y3="-0.39607"
                        z3="1.08668"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.49698"
                        y3="-1.97682"
                        z3="0.2573"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.10614"
                        y3="2.30977"
                        z3="-1.00828"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.31844"
                        y3="1.48868"
                        z3="0.8265"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.62761"
                        y3="3.4829"
                        z3="-0.48029"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.0571"
                        y3="0.21297"
                        z3="1.32603"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.42987"
                        y3="3.56554"
                        z3="-1.53129"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.6954"
                        y3="4.16852"
                        z3="-1.25854"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.01304"
                        y3="0.26051"
                        z3="-0.14334"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.78258"
                        y3="-2.69003"
                        z3="1.25633"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.21832"
                        y3="-2.69648"
                        z3="-0.73227"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.27648"
                        y3="-0.38952"
                        z3="-0.41004"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.0271"
                        y3="1.68199"
                        z3="0.05248"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.81254"
                        y3="-4.09328"
                        z3="1.22994"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.21247"
                        y3="-4.10887"
                        z3="-0.73608"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.47668"
                        y3="0.3505"
                        z3="-0.48081"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.4354"
                        y3="1.73567"
                        z3="-0.28695"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.21078"
                        y3="2.41023"
                        z3="-0.01753"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.50543"
                        y3="-4.8288"
                        z3="0.25348"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.60406"
                        y3="-1.39177"
                        z3="1.49899"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.12835"
                        y3="1.87302"
                        z3="-1.21436"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.28538"
                        y3="1.97219"
                        z3="1.0089"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.61021"
                        y3="3.92277"
                        z3="-0.27225"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.81253"
                        y3="-0.32298"
                        z3="1.90945"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.70354"
                        y3="4.09398"
                        z3="-2.15866"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.93112"
                        y3="5.15685"
                        z3="-1.66721"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.23449"
                        y3="-2.17443"
                        z3="2.05115"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.77739"
                        y3="-2.14664"
                        z3="-1.49599"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.90233"
                        y3="-1.47623"
                        z3="-0.20454"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.07415"
                        y3="2.16915"
                        z3="0.26688"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.76139"
                        y3="-4.65422"
                        z3="-1.51024"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.42079"
                        y3="-0.16058"
                        z3="-0.68568"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.22461"
                        y3="3.49273"
                        z3="0.13311"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.48714"
                        y3="-5.92203"
                        z3="0.27352"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <formula concise="C23H15FN4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">415.26890319999967</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/C23H15FN4O4/c24-17-8-3-7-16(13-17)23(20-10-4-6-15-5-1-2-9-19(15)20)26-25-21-12-11-18(27(29)30)14-22(21)28(31)32/h1-14,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,28,19,18,17,24,32,16,14,31,26,23,29,12,15,27,30,11,10,22,25,13,1,7,6,9,8,4,5,2,3/E:(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1,30.1,31.1,32.1/rA:47FO1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s11;s6s10;s10;s13;s11;s12;s12;s14s17;s16;s18s20;s7;s15;s15;s8s22;s22;s1s23;s24;s25;s9s29;s26s30;s27s28;s14;s16;s17;s18;s19;s20;s21;s23;s24;s7;s26;s28;s29;s31;s32;/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-9605.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=000263349-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263349</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">19 16 16 16 16 14 14 14 14 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 0 0 0 0 2 2 2 2 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000188 0.000039 0.024769 0.008570</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.643204e-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">2938.7724544474</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">350</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">828</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">350</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-0.121574"
                                 y3="-4.792166"
                                 z3="2.234422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.531273"
                                 y3="-2.351701"
                                 z3="-0.882658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.287539"
                                 y3="-2.558081"
                                 z3="-0.545069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.610995"
                                 y3="3.789968"
                                 z3="-0.181981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.786435"
                                 y3="1.874746"
                                 z3="-0.602502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.359275"
                                 y3="0.239656"
                                 z3="0.120223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.831102"
                                 y3="-0.445601"
                                 z3="-0.071913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.381992"
                                 y3="-1.832868"
                                 z3="-0.624678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.686625"
                                 y3="2.509855"
                                 z3="-0.361738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.771362"
                                 y3="0.255655"
                                 z3="0.363866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.03288"
                                 y3="1.579201"
                                 z3="-0.191156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.331011"
                                 y3="2.186426"
                                 z3="0.057545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.481462"
                                 y3="-0.471015"
                                 z3="0.234919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.794871"
                                 y3="-0.396074"
                                 z3="1.086679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.496977"
                                 y3="-1.976824"
                                 z3="0.257304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.106137"
                                 y3="2.30977"
                                 z3="-1.008275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.318438"
                                 y3="1.488682"
                                 z3="0.8265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.627613"
                                 y3="3.482903"
                                 z3="-0.480287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.057098"
                                 y3="0.212973"
                                 z3="1.32603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.429865"
                                 y3="3.565541"
                                 z3="-1.531292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.695401"
                                 y3="4.16852"
                                 z3="-1.258544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.013041"
                                 y3="0.260514"
                                 z3="-0.143343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.78258"
                                 y3="-2.690031"
                                 z3="1.256335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.218321"
                                 y3="-2.696483"
                                 z3="-0.732267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.276478"
                                 y3="-0.389516"
                                 z3="-0.41004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.027098"
                                 y3="1.681993"
                                 z3="0.052478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.812535"
                                 y3="-4.093277"
                                 z3="1.229942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.212471"
                                 y3="-4.108872"
                                 z3="-0.736078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.476677"
                                 y3="0.350501"
                                 z3="-0.480806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.435396"
                                 y3="1.735671"
                                 z3="-0.286951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.210778"
                                 y3="2.41023"
                                 z3="-0.017527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.50543"
                                 y3="-4.828799"
                                 z3="0.253477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.604063"
                                 y3="-1.391771"
                                 z3="1.498987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.128352"
                                 y3="1.873015"
                                 z3="-1.214359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.285382"
                                 y3="1.972189"
                                 z3="1.008897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.610207"
                                 y3="3.922769"
                                 z3="-0.272252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.812534"
                                 y3="-0.322983"
                                 z3="1.909449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.703541"
                                 y3="4.093981"
                                 z3="-2.158658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.931117"
                                 y3="5.156846"
                                 z3="-1.66721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.234485"
                                 y3="-2.174433"
                                 z3="2.051151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.777385"
                                 y3="-2.146644"
                                 z3="-1.49599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.902325"
                                 y3="-1.476229"
                                 z3="-0.204541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.074149"
                                 y3="2.169151"
                                 z3="0.266881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.761391"
                                 y3="-4.654221"
                                 z3="-1.510235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.420787"
                                 y3="-0.160576"
                                 z3="-0.685675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.224607"
                                 y3="3.492728"
                                 z3="0.133112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.487143"
                                 y3="-5.922026"
                                 z3="0.273521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                        </bondArray>
                        <formula concise="C23H15FN4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">415.26890319999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H15FN4O4/c24-17-8-3-7-16(13-17)23(20-10-4-6-15-5-1-2-9-19(15)20)26-25-21-12-11-18(27(29)30)14-22(21)28(31)32/h1-14,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,28,19,18,17,24,32,16,14,31,26,23,29,12,15,27,30,11,10,22,25,13,1,7,6,9,8,4,5,2,3/E:(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1,30.1,31.1,32.1/rA:47FO1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s11;s6s10;s10;s13;s11;s12;s12;s14s17;s16;s18s20;s7;s15;s15;s8s22;s22;s1s23;s24;s25;s9s29;s26s30;s27s28;s14;s16;s17;s18;s19;s20;s21;s23;s24;s7;s26;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 6.109095 0.000000 4.303549 2.278355 0.000000 10.599735 6.275097 7.174602 0.000000 10.010816 4.798656 6.316116 2.286170 0.000000 5.463110 5.624799 3.908397 6.952709 7.365937 0.000000 5.011926 4.240494 2.609149 6.387452 6.413386 1.386900 0.000000 5.404338 1.287085 1.315332 6.064711 5.033600 4.341349 2.955858 0.000000 9.684768 5.024034 6.105028 1.294883 1.292638 6.476032 5.691645 4.923384 0.000000 6.000071 7.853700 5.859672 9.113354 9.742012 2.424414 3.695864 6.572892 8.783249 0.000000 7.413059 8.552577 6.749016 8.922116 9.832370 3.006576 4.363989 7.278787 8.770689 1.458840 0.000000 8.435573 10.000933 8.165702 10.073341 11.141383 4.423633 5.795838 8.724137 10.031622 2.500843 1.454551 0.000000 4.951732 6.398355 4.378310 8.284487 8.634928 1.333234 2.332969 5.123157 7.786081 1.486109 2.606113 3.900434 0.000000 5.842606 8.776528 6.658272 10.373175 10.953264 3.625122 4.769110 7.516680 10.022031 1.412367 2.472894 2.831231 2.466368 0.000000 3.704980 6.146531 3.912061 9.163631 9.175444 2.495183 2.805883 4.960136 8.492210 2.572815 3.899414 5.040268 1.506055 2.909802 0.000000 8.055499 8.111739 6.573806 7.901131 8.912448 2.934349 4.134757 6.886810 7.822096 2.558258 1.435363 2.470071 3.109424 3.816051 4.510837 0.000000 8.272768 10.709182 8.724012 11.214520 12.195042 5.162576 6.508874 9.425290 11.116030 2.867400 2.503516 1.432882 4.348881 2.437469 5.190114 3.789388 0.000000 9.805651 10.866908 9.182430 10.247554 11.527428 5.394254 6.737765 9.614158 10.360713 3.817511 2.500170 1.434604 5.103259 4.265595 6.336682 2.830698 2.482307 0.000000 7.087735 10.168221 8.069910 11.352409 12.114041 4.850178 6.087599 8.899942 11.115386 2.480357 2.875046 2.455763 3.800465 1.421775 4.314145 4.307402 1.394727 3.760277 0.000000 9.453046 9.159253 7.792643 8.156374 9.416030 4.251630 5.371494 7.983887 8.267995 3.829307 2.470858 2.835616 4.506967 4.940790 5.898065 1.398323 4.268065 2.437527 5.128972 0.000000 10.259968 10.503939 9.030602 9.376102 10.749915 5.335420 6.571715 9.300964 9.569631 4.335502 2.877990 2.462679 5.353246 5.132785 6.700456 2.458322 3.763401 1.394551 4.917377 1.428130 0.000000 5.978288 3.702938 2.860282 5.040219 5.059828 2.387003 1.378652 2.547147 4.313056 4.811216 5.215605 6.632985 3.590232 5.972931 4.181677 4.681366 7.496638 7.388884 7.221370 5.708679 7.007317 0.000000 2.410924 5.738187 3.562036 9.216124 9.032300 3.170647 3.066868 4.649365 8.456216 3.664536 5.038395 6.148845 2.540819 3.790108 1.420243 5.646085 6.182266 7.476981 5.167571 7.043905 7.864405 4.298873 0.000000 4.193981 6.760067 4.511870 10.182095 10.099436 3.578226 3.847274 5.667531 9.472667 3.197261 4.386090 5.378667 2.535965 3.329558 1.420386 5.015111 5.436551 6.637243 4.556334 6.316339 7.041804 5.195680 2.452740 0.000000 6.158187 2.376562 2.387238 4.792710 4.181354 3.727699 2.469279 1.463034 3.770609 6.131194 6.612999 8.045371 4.802146 7.228014 5.074521 6.051163 8.884213 8.802001 8.533781 7.032925 8.372738 1.445662 4.954304 5.968144 0.000000 7.161872 4.839014 4.289886 4.164474 4.808060 2.789212 2.443877 3.827339 3.774794 5.015638 5.066883 6.378090 4.120524 6.267636 5.084093 4.313112 7.388733 6.914643 7.346141 5.091228 6.375625 1.434972 5.334619 6.149021 2.462930 0.000000 1.405295 6.004369 3.888181 10.266490 9.834607 4.495690 4.207364 5.113034 9.400738 4.847711 6.255115 7.293069 3.815536 4.752280 2.427727 6.905218 7.184998 8.653219 6.047259 8.300462 9.097295 5.368919 1.403814 2.788823 5.755642 6.542452 0.000000 3.696297 6.970453 4.763562 11.131277 10.807490 4.803882 4.808743 6.040747 10.312293 4.535563 5.772710 6.689456 3.835520 4.428465 2.458530 6.425291 6.589483 7.970783 5.569788 7.718565 8.425394 6.107194 2.833268 1.412406 6.638409 7.220103 2.413566 0.000000 7.413730 2.732464 3.640921 3.633993 2.770039 4.874418 3.753823 2.446658 2.478096 7.297708 7.614923 9.013091 6.056944 8.451798 6.453355 6.888425 9.947300 9.628086 9.704454 7.690275 9.053453 2.488269 6.318408 7.360050 1.411776 2.838609 7.116852 8.043374 0.000000 8.350806 4.131667 4.807933 2.369217 2.376194 5.039119 4.218427 3.736066 1.473271 7.385890 7.470529 8.784745 6.336483 8.612113 7.019393 6.606175 9.820288 9.231919 9.748218 7.213087 8.542401 2.839809 7.013975 8.007137 2.423770 2.432692 7.988641 8.863100 1.399278 0.000000 8.249264 5.016786 5.080825 2.773403 3.662549 4.180388 3.717739 4.289735 2.501644 6.369745 6.301113 7.545482 5.512025 7.627171 6.440864 5.409368 8.620276 7.924970 8.659726 5.953409 7.233741 2.464078 6.601689 7.487622 2.827890 1.391520 7.748473 8.510384 2.461628 1.423836 0.000000 2.416721 6.623338 4.492266 11.185539 10.696973 5.198140 4.977719 5.799453 10.293687 5.240844 6.602520 7.565427 4.357889 5.058144 2.851990 7.274066 7.401213 8.909031 6.259727 8.631624 9.382640 6.199856 2.470337 2.454929 6.558516 7.410099 1.405197 1.413301 7.946693 8.870047 8.644050 0.000000 4.922528 8.530967 6.344243 10.704829 11.092738 3.884739 4.799339 7.315018 10.247042 2.167003 3.465474 3.925519 2.636493 1.094449 2.514732 4.715035 3.418820 5.359816 2.171734 5.927586 6.207186 6.081049 3.115305 2.932754 7.210461 6.576503 3.893989 3.783475 8.500203 8.809277 7.949659 4.215296 0.000000 7.571812 7.070333 5.634791 7.082324 7.938402 2.245095 3.243551 5.867239 6.897568 2.793945 2.181857 3.460201 2.778411 4.189733 4.137987 1.090545 4.676498 3.921151 4.964309 2.158478 3.443985 3.689930 5.200507 4.722368 5.016822 3.405617 6.455307 6.098118 5.854272 5.642184 4.533107 6.871029 4.914287 0.000000 9.233144 11.801442 9.820037 12.093234 13.171124 6.237801 7.593300 10.516898 12.062200 3.963697 3.489031 2.184155 5.444808 3.437639 6.252073 4.652852 1.096371 2.692234 2.168893 4.884295 4.083278 8.551100 7.216533 6.431884 9.950889 8.372352 8.172563 7.524151 10.985035 10.801400 9.561510 8.346978 4.329652 5.616730 0.000000 10.599934 11.941155 10.220090 11.222351 12.569017 6.425858 7.785451 10.682285 11.385199 4.680963 3.484466 2.181741 6.050545 4.877965 7.211400 3.927086 2.686478 1.096472 4.077134 3.439094 2.167867 8.458288 8.328967 7.451913 9.878662 7.965862 9.462095 8.733098 10.702795 10.280941 8.953348 9.680678 5.950314 5.017577 2.429396 0.000000 7.243358 10.904398 8.753942 12.320205 13.033569 5.766795 6.933883 9.656131 12.058769 3.460112 3.969549 3.452766 4.645874 2.180196 4.908035 5.402026 2.167727 4.647542 1.094674 6.196916 5.889994 8.111353 5.597313 5.052775 9.380543 8.302295 6.298955 5.855956 10.584647 10.680932 9.623089 6.449478 2.487595 6.043355 2.510457 4.777778 0.000000 10.038196 9.058029 7.923529 7.583015 8.912144 4.675058 5.602386 7.958849 7.768715 4.715519 3.458659 3.931147 5.159236 5.921695 6.537141 2.160758 5.363416 3.426448 6.200937 1.095620 2.187068 5.707008 7.650697 6.957729 6.925316 4.962305 8.905487 8.340836 7.417811 6.837504 5.618718 9.245196 6.861766 2.480974 5.960593 4.341645 7.276186 0.000000 11.345404 11.340452 9.972511 9.753264 11.259294 6.334961 7.524036 10.169786 10.060407 5.430651 3.973048 3.458047 6.425864 6.199789 7.779334 3.445372 4.647438 2.167021 5.888056 2.191913 1.095152 7.850430 8.946166 8.092130 9.181069 7.108604 10.182525 9.469651 9.757023 9.143746 7.827644 10.453999 7.281219 4.340981 4.779765 2.507628 6.808873 2.516604 0.000000 2.626569 5.599206 3.639801 8.644686 8.528250 3.093846 2.937982 4.511722 7.926167 3.897179 5.191216 6.306590 2.784831 4.095011 2.202458 5.742059 6.384729 7.596921 5.429835 7.113430 7.947646 3.974436 1.094524 3.457681 4.644378 4.897088 2.165754 3.927229 5.914486 6.524065 6.096589 3.448564 3.503070 5.276778 7.409057 8.454139 5.878995 7.692440 9.013265 0.000000 5.288487 7.337214 5.169815 10.360256 10.413287 3.762157 4.235885 6.228609 9.726715 3.038115 3.955982 4.858263 2.735543 3.281761 2.177688 4.532997 5.006646 6.012221 4.327665 5.722855 6.385956 5.529217 3.442355 1.094600 6.396565 6.335556 3.883390 2.178746 7.738717 8.279997 7.668706 3.445644 3.197361 4.353882 5.961987 6.808832 4.912727 6.366920 7.396038 4.364553 0.000000 4.241739 3.794148 1.790302 7.064341 6.783079 2.154383 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2.172233 4.517642 6.734922 7.916682 9.122122 6.305818 8.835753 9.881798 5.021760 2.507668 5.022677 8.026700 0.000000 7.790787 2.372987 3.947790 3.987065 2.452437 5.849682 4.639305 2.637606 2.703111 8.269588 8.644990 10.057751 6.970287 9.387494 7.214113 7.928510 10.969853 10.690532 10.675794 8.731080 10.108122 3.476230 6.975049 8.049159 2.174040 3.931546 7.615118 8.594080 1.092939 2.173874 3.455373 8.405165 9.366777 6.877952 12.018929 11.769769 11.530332 8.427751 10.802615 6.597571 8.474143 4.730638 5.022773 9.371274 0.000000 9.178883 6.074250 6.160383 2.425383 3.980655 4.840130 4.613170 5.381541 2.696748 6.817883 6.551555 7.668083 6.153756 8.081160 7.226671 5.578439 8.802307 7.876148 8.987018 5.894794 7.090833 3.462878 7.452898 8.287381 3.920398 2.172393 8.663084 9.386247 3.437756 2.174790 1.093017 9.572646 8.506155 4.836052 9.670519 8.854558 9.969200 5.468122 7.564049 6.910926 8.395260 5.495229 2.528679 10.242341 4.340536 0.000000 2.643198 7.092623 5.121957 12.038018 11.402156 6.265933 5.956913 6.421561 11.088874 6.310398 7.672916 8.595419 5.451151 6.043425 3.945248 8.353958 8.360813 9.944017 7.175693 9.703608 10.442353 7.116802 3.450815 3.456929 7.332667 8.379729 2.171212 2.198390 8.687966 9.696954 9.569831 1.093564 5.148430 7.943877 9.267281 10.687259 7.261856 10.309351 11.510033 4.332848 4.364562 5.069833 8.486896 2.532355 9.046207 10.528908 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H15FN4O4</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="-0.774637"
                                 y3="5.00116"
                                 z3="-1.531927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.266715"
                                 y3="2.570044"
                                 z3="0.916642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.995418"
                                 y3="2.621444"
                                 z3="0.744975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.779561"
                                 y3="-3.291265"
                                 z3="-0.736595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.825634"
                                 y3="-1.357377"
                                 z3="-0.110193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.460738"
                                 y3="-0.279095"
                                 z3="-0.165928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.681922"
                                 y3="0.47546"
                                 z3="0.054224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.147007"
                                 y3="1.992513"
                                 z3="0.653394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.765591"
                                 y3="-2.047583"
                                 z3="-0.376342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.875076"
                                 y3="-0.475167"
                                 z3="-0.267469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.990448"
                                 y3="-1.881609"
                                 z3="0.102429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.250466"
                                 y3="-2.560847"
                                 z3="-0.155855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.64123"
                                 y3="0.337968"
                                 z3="-0.109496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.995821"
                                 y3="0.178127"
                                 z3="-0.825964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.778106"
                                 y3="1.824533"
                                 z3="0.089483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.952965"
                                 y3="-2.634523"
                                 z3="0.748198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.342264"
                                 y3="-1.852476"
                                 z3="-0.755303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.404094"
                                 y3="-3.9413"
                                 z3="0.203082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.219332"
                                 y3="-0.501028"
                                 z3="-1.077386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.137854"
                                 y3="-3.975166"
                                 z3="1.100047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.367503"
                                 y3="-4.643933"
                                 z3="0.816726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.9184"
                                 y3="-0.125706"
                                 z3="-0.04777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.195289"
                                 y3="2.731922"
                                 z3="-0.83467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.482559"
                                 y3="2.330726"
                                 z3="1.21421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.141788"
                                 y3="0.59012"
                                 z3="0.236579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.031662"
                                 y3="-1.498542"
                                 z3="-0.449814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.334905"
                                 y3="4.109207"
                                 z3="-0.601673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.5889"
                                 y3="3.723389"
                                 z3="1.424146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.399073"
                                 y3="-0.042757"
                                 z3="0.127901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.454561"
                                 y3="-1.38499"
                                 z3="-0.263648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.271531"
                                 y3="-2.121166"
                                 z3="-0.556552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.013261"
                                 y3="4.635417"
                                 z3="0.510764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.914553"
                                 y3="1.234923"
                                 z3="-1.098722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.000918"
                                 y3="-2.145878"
                                 z3="0.958251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.278133"
                                 y3="-2.38959"
                                 z3="-0.949437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.360813"
                                 y3="-4.433166"
                                 z3="-0.009071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.054443"
                                 y3="0.042342"
                                 z3="-1.530871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.329175"
                                 y3="-4.519899"
                                 z3="1.599735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.494268"
                                 y3="-5.696943"
                                 z3="1.089598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.665553"
                                 y3="2.384124"
                                 z3="-1.727081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.940593"
                                 y3="1.631356"
                                 z3="1.920775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.680092"
                                 y3="1.479378"
                                 z3="0.331716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.107733"
                                 y3="-2.033507"
                                 z3="-0.676908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.123288"
                                 y3="4.103357"
                                 z3="2.300554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.311634"
                                 y3="0.516348"
                                 z3="0.349596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.360782"
                                 y3="-3.16613"
                                 z3="-0.8644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.08352"
                                 y3="5.717835"
                                 z3="0.649746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                        </bondArray>
                        <formula concise="C23H15FN4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">415.26890319999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H15FN4O4/c24-17-8-3-7-16(13-17)23(20-10-4-6-15-5-1-2-9-19(15)20)26-25-21-12-11-18(27(29)30)14-22(21)28(31)32/h1-14,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,28,19,18,17,24,32,16,14,31,26,23,29,12,15,27,30,11,10,22,25,13,1,7,6,9,8,4,5,2,3/E:(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1,30.1,31.1,32.1/rA:47FO1O1O1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;s11;s6s10;s10;s13;s11;s12;s12;s14s17;s16;s18s20;s7;s15;s15;s8s22;s22;s1s23;s24;s25;s9s29;s26s30;s27s28;s14;s16;s17;s18;s19;s20;s21;s23;s24;s7;s26;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1568259 0.0907494 0.0607050</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= 24753 NPrTT= 130003 LenC2= 19361 LenP2D= 58979.</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= 350 RedAO= T EigKep= 3.25D-04 NBF= 350</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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= 332 332 332 332 332 MxSgAt= 47 MxSgA2= 47.</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">-1502.48779117792</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1502.00145333341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.486337844507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1497.78348394920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.217969384216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1502.82085785538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.037373906186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.10421690798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283359052602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.04517943189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059037476092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.08304104412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037861612231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.15938717045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076346126325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16135552679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001968356342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16152713491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171608117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16228118068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000754045769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16230612105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024940374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16231281460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006693550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16231684262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004028021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16225293788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063904740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16227796749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025029610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16226916326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008804227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16227830592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009142661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16227892881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000622883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16227896448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16227896574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16227896593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16227896612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1503.16227896617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1503.16227897</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.496234725878e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.386148721205e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.447979261913e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      390916 IEndB=      390916 NGot=   402653184 MDV=   402401759</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402401759 LenY=   402278818</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652360 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 3.32D+03 3.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 1.57D+03 9.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 4.55D+00 1.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 5.33D-03 4.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">127 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 1.34D-06 7.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 1.34D-10 1.30D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 4.80D-14 3.89D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 2.65D-14 1.00D-09 XBig12= 1.07D-16 1.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 734 with 144 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 383.41 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">572.320 -0.481 412.707 11.002 4.633 165.211</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1304.268 -0.662 938.985 62.380 28.756 332.000</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">PT12785.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 17:53:54 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-24.29178 -18.81381 -18.81318 -18.80063 -18.80039 -14.22508 -14.21259 -14.09501 -14.06819 -10.01560 -10.01184 -10.00022 -9.98640 -9.98638 -9.96147 -9.95958 -9.95663 -9.94822 -9.94745 -9.94651 -9.94493 -9.94384 -9.94229 -9.94141 -9.93777 -9.93173 -9.93067 -9.92819 -9.92424 -9.92385 -9.92346 -9.91822 -1.12140 -1.12024 -1.10944 -0.97864 -0.96241 -0.95416 -0.85979 -0.82957 -0.81545 -0.80720 -0.77610 -0.76662 -0.74321 -0.72671 -0.72146 -0.71066 -0.69197 -0.67924 -0.67376 -0.65152 -0.62832 -0.59944 -0.58897 -0.58209 -0.57253 -0.57022 -0.56219 -0.54023 -0.52317 -0.51880 -0.50016 -0.48888 -0.48353 -0.48133 -0.47786 -0.47483 -0.47020 -0.46887 -0.46502 -0.46115 -0.44900 -0.44588 -0.43163 -0.42601 -0.42347 -0.42267 -0.41548 -0.41236 -0.41018 -0.40426 -0.39318 -0.39049 -0.37612 -0.37197 -0.36876 -0.36392 -0.36218 -0.35662 -0.34967 -0.34321 -0.33077 -0.32072 -0.31709 -0.31371 -0.30259 -0.28377 -0.28228 -0.27977 -0.27462 -0.26818 -0.26708 -0.26427 -0.25830 -0.25096 -0.24617 -0.24252 -0.23951 -0.23209 -0.20657</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.15265 -0.14082 -0.10997 -0.08685 -0.07248 -0.06899 -0.05962 -0.05787 -0.04154 -0.01087 0.02738 0.03099 0.03305 0.05792 0.06329 0.06571 0.07054 0.08279 0.08811 0.09204 0.09917 0.10455 0.10826 0.10911 0.11477 0.11950 0.12271 0.12538 0.12759 0.12890 0.13744 0.14245 0.14579 0.14832 0.15069 0.15551 0.16495 0.17666 0.18106 0.18753 0.19207 0.19265 0.20090 0.20751 0.21042 0.21483 0.21606 0.22807 0.23121 0.23646 0.23808 0.24672 0.24853 0.25217 0.26037 0.26141 0.26545 0.27457 0.27730 0.28444 0.29009 0.29266 0.29550 0.29838 0.30359 0.30563 0.30954 0.31222 0.31639 0.32005 0.32827 0.33254 0.33328 0.33583 0.34095 0.34551 0.34873 0.35073 0.35397 0.35588 0.36243 0.36404 0.36487 0.36703 0.37139 0.37437 0.37541 0.38044 0.38371 0.38383 0.38619 0.39389 0.39941 0.40508 0.40764 0.41218 0.41667 0.41933 0.42424 0.43655 0.44016 0.44183 0.45181 0.45946 0.46723 0.47897 0.49068 0.49359 0.49722 0.50860 0.51056 0.51906 0.52406 0.52813 0.53014 0.55009 0.55300 0.55814 0.56054 0.57079 0.57553 0.58168 0.58367 0.59050 0.59808 0.60014 0.60408 0.60725 0.62274 0.62567 0.63094 0.63735 0.64780 0.66106 0.66400 0.67090 0.67365 0.67788 0.68670 0.69383 0.69608 0.70759 0.72947 0.73023 0.73864 0.75488 0.76353 0.79435 0.79880 0.80699 0.81469 0.82628 0.85282 0.85984 0.86989 0.88186 0.89190 0.89840 0.90288 0.90898 0.92820 0.93343 0.93539 0.94279 0.95394 0.96505 0.96853 0.97797 0.97979 0.98624 0.99860 1.00490 1.01170 1.05003 1.06251 1.06825 1.08382 1.08828 1.10799 1.11798 1.11914 1.13596 1.16269 1.17275 1.18664 1.19973 1.22253 1.24564 1.24808 1.27314 1.27935 1.30101 1.31759 1.34707 1.35894 1.39057 1.41974 1.44068 1.44662 1.47203 1.48841 1.53372 1.56375 1.61049 1.73873 1.77475 1.91719 22.21165 22.23943 22.37253 22.45971 22.48826 22.52375 22.53004 22.54499 22.55895 22.56263 22.59531 22.60924 22.61454 22.63235 22.64608 22.66337 22.67516 22.68500 22.71636 22.73233 22.74008 22.75335 22.77312 31.32473 31.35294 31.47215 31.52895 41.44617 41.44922 41.54091 41.56538 52.97337</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">F O O O O N N N N C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.194954 -0.187729 -0.258099 -0.212172 -0.206278 -0.051637 -0.423898 0.023346 0.015494 0.253306 0.171434 0.385943 -0.030842 -0.369106 0.260244 -0.359376 -0.458946 -0.436175 -0.256660 -0.260219 -0.245490 0.295318 -0.525618 -0.372671 0.259588 -0.287855 0.356140 -0.176080 -0.499521 0.448135 -0.377870 -0.379691 0.255264 0.274425 0.245877 0.241785 0.235971 0.233175 0.234641 0.292531 0.261828 0.388455 0.301514 0.240863 0.336176 0.293554 0.265880</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O O O O N N N N C C C 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="32">-0.194954 -0.187729 -0.258099 -0.212172 -0.206278 -0.051637 -0.035443 0.023346 0.015494 0.253306 0.171434 0.385943 -0.030842 -0.113842 0.260244 -0.084951 -0.213069 -0.194390 -0.020689 -0.027043 -0.010849 0.295318 -0.233087 -0.110842 0.259588 0.013659 0.356140 0.064783 -0.163345 0.448135 -0.084316 -0.113811</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">-4.08559312e+00 -3.77821307e-01 3.53244866e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.72319839e+02 -4.81446022e-01 4.12707459e+02 1.10024597e+01 4.63340212e+00 1.65210921e+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">-2.2722 0.0005 0.0005 0.0007 3.2006 3.7841 15.3570 19.3603 29.0563</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">15.3315 19.2606 29.0502 34.3279 38.9223 53.4486 58.0915 75.4014 81.1546 99.0092 142.4627 152.0542 162.7255 168.4599 177.5978 183.9415 197.1548 229.1734 240.9308 245.2395 299.4217 310.6147 353.4398 358.8606 379.0280 388.8168 405.9292 420.6726 430.0667 444.5564 448.0862 472.5202 491.0600 501.8152 507.2925 509.7656 515.9865 531.8642 543.7841 585.6722 618.2473 633.3312 638.3555 650.8190 654.6464 671.9551 682.2181 699.9760 705.7049 720.3125 724.6069 749.2980 753.2904 760.8976 785.0397 789.1492 803.5843 819.8632 829.6829 841.0779 862.6746 873.3613 883.3112 890.7756 908.4172 911.4073 931.4170 943.6157 964.3143 968.1998 982.7077 987.1786 990.9341 998.1129 1011.8404 1030.1038 1035.2386 1055.1025 1068.0255 1083.4140 1095.8296 1101.1528 1137.3446 1140.2066 1155.1841 1165.0999 1175.1550 1176.3658 1192.7391 1209.4140 1225.2548 1232.5435 1237.1261 1263.7565 1285.8040 1295.0498 1300.7811 1338.2609 1356.9275 1371.4735 1376.3585 1384.7532 1403.5301 1407.4307 1428.0421 1437.7068 1446.4327 1453.9037 1466.5154 1472.6046 1499.9345 1506.3095 1524.5414 1576.2719 1578.9341 1585.9207 1591.8160 1611.7063 1620.2755 1627.4194 3125.0728 3128.9339 3138.5801 3145.6213 3146.7178 3160.7916 3161.4824 3165.3482 3165.8557 3179.0649 3183.7055 3188.7383 3192.6641 3198.0274 3216.0497</array>
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</module>
