<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211515</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.80242"
                        y3="-0.36292"
                        z3="0.61569"/>
                  <atom elementType="F"
                        id="a2"
                        x3="4.18052"
                        y3="1.61453"
                        z3="-0.03217"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.61292"
                        y3="0.14094"
                        z3="-1.44101"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.70503"
                        y3="2.23958"
                        z3="0.21767"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.81075"
                        y3="-3.05152"
                        z3="-0.29272"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.8380"
                        y3="0.12329"
                        z3="-0.00122"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.99976"
                        y3="-1.34587"
                        z3="-0.22408"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.01662"
                        y3="-2.14632"
                        z3="1.09899"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.15757"
                        y3="-1.95439"
                        z3="-1.07249"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.12544"
                        y3="-3.37422"
                        z3="0.83502"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.18426"
                        y3="-2.69432"
                        z3="0.19301"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.50055"
                        y3="0.63095"
                        z3="0.30398"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.86723"
                        y3="1.05292"
                        z3="0.02919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.15471"
                        y3="-2.64053"
                        z3="-0.9873"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.21597"
                        y3="1.37378"
                        z3="-0.65991"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.03103"
                        y3="0.37228"
                        z3="1.57666"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.50235"
                        y3="1.84761"
                        z3="-0.31463"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.34181"
                        y3="0.58885"
                        z3="-0.20709"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.60178"
                        y3="1.68463"
                        z3="-1.98456"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.30466"
                        y3="0.84181"
                        z3="1.89386"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.03507"
                        y3="1.57091"
                        z3="0.95318"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.30772"
                        y3="2.65795"
                        z3="-1.27898"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.95196"
                        y3="-1.52046"
                        z3="-0.78011"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.62786"
                        y3="-1.54686"
                        z3="1.94481"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.03969"
                        y3="-2.44184"
                        z3="1.38205"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.8840"
                        y3="-1.19604"
                        z3="-1.42362"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.26462"
                        y3="-2.42666"
                        z3="-1.98718"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.73812"
                        y3="-4.23891"
                        z3="0.49567"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.4092"
                        y3="-3.70199"
                        z3="1.74477"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.50823"
                        y3="-3.49428"
                        z3="0.89596"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.21406"
                        y3="-1.73646"
                        z3="0.75635"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.97183"
                        y3="-1.77332"
                        z3="-1.63126"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.06108"
                        y3="-3.53719"
                        z3="-1.61525"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.19109"
                        y3="-2.58266"
                        z3="-0.63853"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.44707"
                        y3="-0.18907"
                        z3="2.30852"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.00062"
                        y3="0.85471"
                        z3="-2.37746"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.33999"
                        y3="1.93204"
                        z3="-2.75693"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.07408"
                        y3="2.55362"
                        z3="-1.88609"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.72584"
                        y3="0.64808"
                        z3="2.87945"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.02717"
                        y3="1.9384"
                        z3="1.21338"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.48253"
                        y3="2.11447"
                        z3="-2.21841"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.29285"
                        y3="2.93484"
                        z3="-0.88104"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.79096"
                        y3="3.59678"
                        z3="-1.53186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C16H21F3N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.1792095999998</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/C16H21F3N2O/c1-4-20-9-8-13(10-20)21(15(22)16(17,18)19)14-7-5-6-11(2)12(14)3/h5-7,13H,4,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,22,19,11,20,21,16,8,10,9,17,15,7,12,13,18,1,2,3,5,6,4/E:(17,18,19)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1/rA:43FFFO1NNCCCCCC3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s7;s5s8;s5;s6;s4s6;s11;s12;s12;s15;s1s2s3s13;s15;s16;s17s20;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27137.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=000211515.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">000211515</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 19 19 19 20 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">18 18 18 13 9 10 11 7 12 13 8 9 23 10 24 25 26 27 28 29 14 30 31 15 16 18 32 33 34 17 19 20 35 21 22 36 37 38 21 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3398 1.3364 1.3404 1.2124 1.4961 1.5008 1.5 1.4947 1.4638 1.3872 1.5464 1.5587 1.1164 1.54 1.1072 1.1019 1.1073 1.1126 1.1127 1.105 1.529 1.1131 1.1116 1.4116 1.4029 1.5638 1.0955 1.0987 1.095 1.4137 1.4928 1.394 1.0917 1.4028 1.4951 1.0982 1.0967 1.1053 1.3964 1.0892 1.0895 1.0993 1.098 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">9 9 10 7 7 12 6 6 6 8 8 9 7 7 7 10 10 24 5 5 5 7 7 26 5 5 5 8 8 28 5 5 5 14 14 30 6 6 15 4 4 6 11 11 11 32 32 33 12 12 17 12 12 20 15 15 21 1 1 1 2 2 3 15 15 15 36 36 37 16 16 21 17 17 20 17 17 17 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">10 11 11 12 13 13 8 9 23 9 23 23 10 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 14 30 31 30 31 31 15 16 16 6 18 18 32 33 34 33 34 34 17 19 19 20 35 35 21 22 22 2 3 13 3 13 13 36 37 38 37 38 38 21 39 39 20 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">106.0804 113.1983 112.2757 118.0948 125.5659 116.1979 112.4804 112.6143 108.6793 105.7659 109.6253 107.5262 105.0552 111.6857 111.6373 111.0661 111.5603 105.9601 109.0721 112.4005 106.4316 113.1004 109.357 106.1974 108.562 106.343 112.3731 110.6855 112.0486 106.6784 109.8517 107.4497 113.193 109.1508 110.1126 106.9425 120.2372 118.0995 121.6575 124.0588 116.1083 119.8283 112.065 111.0021 110.8982 107.2082 107.6609 107.8082 118.0842 120.4613 121.4198 119.3283 120.0481 120.6234 120.0132 120.9508 119.0328 104.4227 104.976 116.2438 104.4785 110.1349 115.4021 112.6923 113.2637 109.6479 106.7237 106.8946 107.2767 120.0322 119.9537 120.0113 120.8762 119.6785 119.4417 111.6489 112.7209 110.9443 106.9613 107.4514 106.8163</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 12 12 12 13 13 13 7 7 13 13 7 7 12 12 6 6 6 9 9 9 23 23 23 6 6 6 8 8 8 23 23 23 7 7 7 24 24 24 25 25 25 5 5 5 30 30 30 31 31 31 6 6 16 16 6 6 15 15 4 4 4 6 6 6 12 12 19 19 12 12 12 17 17 17 12 12 35 35 15 15 22 22 15 15 15 21 21 21 16 16 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">7 26 27 7 26 27 8 28 29 8 28 29 14 30 31 14 30 31 8 9 23 8 9 23 15 16 15 16 4 18 4 18 10 24 25 10 24 25 10 24 25 5 26 27 5 26 27 5 26 27 5 28 29 5 28 29 5 28 29 32 33 34 32 33 34 32 33 34 17 19 17 19 20 35 20 35 1 2 3 1 2 3 21 22 21 22 36 37 38 36 37 38 21 39 21 39 20 40 20 40 41 42 43 41 42 43 17 40 17 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-14.6164 -140.8812 103.2623 108.939 -17.3258 -133.1824 23.3675 -95.7617 147.8705 -100.7645 140.1064 23.7386 70.7653 -170.6084 -52.7683 -169.1546 -50.5283 67.3118 -78.036 41.3649 160.3898 97.4622 -143.1369 -24.112 -107.809 73.0504 76.2714 -102.8692 -179.6968 1.1139 -4.1227 176.688 136.505 16.0053 -102.4247 13.1897 -107.31 134.2599 -102.4611 137.0391 18.6091 -122.609 3.2527 121.3704 0.6216 126.4833 -115.399 117.696 -116.4423 1.6754 -22.839 93.5251 -147.534 98.0691 -145.5668 -26.626 -143.9597 -27.5957 91.3452 -71.1058 48.7327 168.5507 171.3216 -68.8399 50.9781 54.2124 174.0508 -66.1311 -179.701 -1.814 -0.5917 177.2953 -179.8874 0.2845 0.9849 -178.8432 124.0726 5.6135 -112.3494 -56.6753 -175.1344 66.9026 -0.2599 179.0875 -178.1255 1.2219 37.966 159.2496 -80.9654 -144.2186 -22.9349 96.85 -0.5147 -179.9094 179.3124 -0.0824 0.7205 -179.9738 -178.6394 0.6663 58.2492 178.6783 -61.5791 -122.3972 -1.968 117.7745 -0.3282 -179.6356 179.0662 -0.2411</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">245</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15225 NPrTT= 77553 LenC2= 13753 LenP2D= 43950.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 262 RedAO= T EigKep= 4.77D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 245</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="123">0.00071 0.00203 0.00361 0.00410 0.00478 0.00500 0.00715 0.00828 0.01111 0.01383 0.01508 0.01612 0.01728 0.01947 0.02023 0.02095 0.02128 0.02152 0.02174 0.02341 0.02593 0.02945 0.03695 0.04091 0.04372 0.04631 0.04985 0.05206 0.05383 0.05439 0.05548 0.05613 0.05629 0.06037 0.06163 0.06390 0.06669 0.07070 0.07152 0.07208 0.07369 0.08276 0.08541 0.09091 0.09176 0.10240 0.10545 0.10811 0.12699 0.14713 0.15771 0.15854 0.15942 0.15982 0.15985 0.15997 0.16000 0.16002 0.16003 0.16013 0.16038 0.16110 0.16998 0.19219 0.20090 0.21801 0.22048 0.23262 0.23596 0.24392 0.24757 0.24939 0.24962 0.25036 0.25229 0.25529 0.26261 0.26747 0.27344 0.27738 0.28523 0.28986 0.29673 0.29955 0.31465 0.31848 0.32239 0.32257 0.32318 0.32358 0.32769 0.32926 0.33040 0.33109 0.33150 0.33266 0.33450 0.33582 0.33643 0.33787 0.33859 0.33915 0.33920 0.34025 0.34225 0.34445 0.34608 0.34870 0.34939 0.35239 0.37033 0.41097 0.41349 0.44258 0.45258 0.45744 0.46300 0.47145 0.50021 0.56308 0.57564 0.61296 0.96849</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.26974740D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165470 0.00000189 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000166 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="235">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 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 A80 A81 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="235">2.69283 2.62777 2.69831 2.38206 2.82097 2.82148 2.81776 2.83421 2.76630 2.61615 2.93600 2.99464 2.07697 2.93252 2.08412 2.08445 2.08394 2.08970 2.09498 2.08349 2.90995 2.09032 2.11351 2.68922 2.67095 2.95517 2.08935 2.08568 2.08990 2.70102 2.86588 2.66186 2.06748 2.67654 2.87052 2.08250 2.08546 2.09218 2.66728 2.06924 2.07170 2.09202 2.08426 2.09031 1.83622 1.99216 2.00227 2.07765 2.18884 2.01649 2.02095 1.98946 1.87039 1.81907 1.88094 1.87633 1.76477 1.93851 1.95407 1.90787 1.99208 1.90348 1.87232 1.92463 1.93351 1.94500 1.90458 1.88426 1.83749 1.90577 1.93310 1.92178 1.98234 1.88259 1.94921 1.86989 1.96443 1.90080 1.90718 1.86934 2.09502 2.06560 2.12207 2.18289 2.05532 2.04496 1.94521 1.92170 1.92981 1.88392 1.87921 1.90259 2.06480 2.11550 2.10171 2.08790 2.08807 2.10649 2.08711 2.10775 2.08823 1.85970 1.85878 1.97405 1.85869 1.94010 1.96499 1.95731 1.95348 1.91766 1.88916 1.86563 1.87674 2.08644 2.09597 2.10062 2.11711 2.07769 2.08817 1.95256 1.93651 1.94689 1.87868 1.86430 1.88119 -0.30404 -2.42515 1.77312 1.90622 -0.21489 -2.29980 0.64686 -1.41606 2.79646 -1.55719 2.66307 0.59241 1.32189 -2.88126 -0.83095 -2.84034 -0.76030 1.29000 -1.22772 0.88263 2.95641 1.93676 -2.23608 -0.16230 -1.76355 1.41155 1.35738 -1.75071 3.08164 -0.06428 -0.03778 3.09949 2.71151 0.68860 -1.44398 0.51175 -1.51117 2.63944 -1.47834 2.78193 0.64935 -2.36438 -0.25610 1.82312 -0.14494 1.96334 -2.24063 1.84842 -2.32649 -0.24727 -0.72296 1.32916 -2.84076 1.32251 -2.90856 -0.79529 -2.82389 -0.77177 1.34150 -1.08574 1.00437 3.10788 3.13582 -1.05726 1.04625 1.09922 -3.09386 -0.99035 3.13783 -0.05575 -0.03837 3.05123 -3.13072 0.05147 0.04492 -3.05608 2.16841 0.07715 -2.00659 -0.96918 -3.06044 1.13900 0.00419 3.13026 -3.08584 0.04023 0.39993 2.52711 -1.67233 -2.79475 -0.66757 1.41618 -0.01653 -3.13875 3.08404 -0.03819 0.02343 -3.14078 -3.10282 0.01616 1.08035 -3.10450 -1.00680 -2.07678 0.02156 2.11926 -0.01735 -3.13619 3.10483 -0.01402</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">0.000056 0.000010 0.007136 0.001655</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">-2.109589e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 19 19 19 20 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">18 18 18 13 9 10 11 7 12 13 8 9 23 10 24 25 26 27 28 29 14 30 31 15 16 18 32 33 34 17 19 20 35 21 22 36 37 38 21 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.425 1.3906 1.4279 1.2605 1.4928 1.4931 1.4911 1.4998 1.4639 1.3844 1.5537 1.5847 1.0991 1.5518 1.1029 1.103 1.1028 1.1058 1.1086 1.1025 1.5399 1.1062 1.1184 1.4231 1.4134 1.5638 1.1056 1.1037 1.1059 1.4293 1.5166 1.4086 1.0941 1.4164 1.519 1.102 1.1036 1.1071 1.4115 1.095 1.0963 1.107 1.1029 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">9 9 10 7 7 12 6 6 6 8 8 9 7 7 7 10 10 24 5 5 5 7 7 26 5 5 5 8 8 28 5 5 5 14 14 30 6 6 15 4 4 6 11 11 11 32 32 33 12 12 17 12 12 20 15 15 21 1 1 1 2 2 3 15 15 15 36 36 37 16 16 21 17 17 20 17 17 17 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">10 11 11 12 13 13 8 9 23 9 23 23 10 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 14 30 31 30 31 31 15 16 16 6 18 18 32 33 34 33 34 34 17 19 19 20 35 35 21 22 22 2 3 13 3 13 13 36 37 38 37 38 38 21 39 39 20 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">105.2075 114.1425 114.7218 119.0407 125.4113 115.5362 115.792 113.9879 107.1652 104.2251 107.77 107.506 101.114 111.0685 111.9598 109.313 114.1376 109.0616 107.2758 110.2729 110.7817 111.4402 109.1245 107.96 105.2805 109.1927 110.7584 110.11 113.5796 107.8643 111.6814 107.1371 112.5535 108.908 109.2733 107.1055 120.0357 118.3501 121.5855 125.0706 117.7612 117.1677 111.4526 110.1053 110.5699 107.9409 107.6707 109.0103 118.3046 121.2089 120.4189 119.628 119.6374 120.6931 119.5824 120.7649 119.6467 106.5531 106.5 113.1048 106.4949 111.1597 112.5854 112.1458 111.9264 109.874 108.2407 106.8926 107.5293 119.5439 120.0902 120.3565 121.3016 119.0427 119.6431 111.8734 110.954 111.5484 107.6405 106.8166 107.7842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 12 12 12 13 13 13 7 7 13 13 7 7 12 12 6 6 6 9 9 9 23 23 23 6 6 6 8 8 8 23 23 23 7 7 7 24 24 24 25 25 25 5 5 5 30 30 30 31 31 31 6 6 16 16 6 6 15 15 4 4 4 6 6 6 12 12 19 19 12 12 12 17 17 17 12 12 35 35 15 15 22 22 15 15 15 21 21 21 16 16 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">7 26 27 7 26 27 8 28 29 8 28 29 14 30 31 14 30 31 8 9 23 8 9 23 15 16 15 16 4 18 4 18 10 24 25 10 24 25 10 24 25 5 26 27 5 26 27 5 26 27 5 28 29 5 28 29 5 28 29 32 33 34 32 33 34 32 33 34 17 19 17 19 20 35 20 35 1 2 3 1 2 3 21 22 21 22 36 37 38 36 37 38 21 39 21 39 20 40 20 40 41 42 43 41 42 43 17 40 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-17.4203 -138.951 101.5922 109.2186 -12.3121 -131.7689 37.0625 -81.1343 160.2256 -89.2202 152.583 33.9428 75.7386 -165.0842 -47.6101 -162.7395 -43.5622 73.9118 -70.3432 50.571 169.3896 110.968 -128.1179 -9.2993 -101.0438 80.8757 77.7719 -100.3085 176.5652 -3.6828 -2.1644 177.5876 155.3583 39.4537 -82.7338 29.3209 -86.5836 151.2289 -84.7027 159.3927 37.2053 -135.4689 -14.6736 104.457 -8.3044 112.4908 -128.3785 105.9067 -133.2981 -14.1674 -41.4224 76.1554 -162.7635 75.7742 -166.648 -45.5669 -161.7967 -44.2189 76.8622 -62.2082 57.5462 178.0682 179.6692 -60.5763 59.9456 62.9805 -177.265 -56.7431 179.7845 -3.1943 -2.1986 174.8226 -179.3768 2.9488 2.574 -175.1004 124.2407 4.4206 -114.9693 -55.5299 -175.3501 65.2601 0.24 179.3507 -176.8056 2.3051 22.9141 144.7925 -95.8177 -160.1272 -38.2489 81.1409 -0.9469 -179.8374 176.7025 -2.188 1.3424 -179.9533 -177.7783 0.926 61.8993 -177.8746 -57.6853 -118.9906 1.2355 121.4248 -0.9939 -179.6905 177.8936</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.802417"
                                 y3="-0.362922"
                                 z3="0.615693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.180524"
                                 y3="1.614526"
                                 z3="-0.032165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.612923"
                                 y3="0.14094"
                                 z3="-1.441008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.705033"
                                 y3="2.239579"
                                 z3="0.217672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.810746"
                                 y3="-3.051515"
                                 z3="-0.292721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.838003"
                                 y3="0.123288"
                                 z3="-0.001222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.99976"
                                 y3="-1.345871"
                                 z3="-0.224078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.016618"
                                 y3="-2.146317"
                                 z3="1.098987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.157566"
                                 y3="-1.954391"
                                 z3="-1.072494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.12544"
                                 y3="-3.374224"
                                 z3="0.83502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.184258"
                                 y3="-2.694324"
                                 z3="0.193007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.500548"
                                 y3="0.630949"
                                 z3="0.303984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.867225"
                                 y3="1.052917"
                                 z3="0.029193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.154712"
                                 y3="-2.640525"
                                 z3="-0.987295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.215969"
                                 y3="1.373777"
                                 z3="-0.659911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.03103"
                                 y3="0.372275"
                                 z3="1.576662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.50235"
                                 y3="1.847613"
                                 z3="-0.314633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.341813"
                                 y3="0.588846"
                                 z3="-0.207091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.601777"
                                 y3="1.684629"
                                 z3="-1.984564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.304659"
                                 y3="0.841809"
                                 z3="1.893857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.035075"
                                 y3="1.570909"
                                 z3="0.95318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.307717"
                                 y3="2.657947"
                                 z3="-1.278979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.951963"
                                 y3="-1.520464"
                                 z3="-0.780108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.627859"
                                 y3="-1.546862"
                                 z3="1.944809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.03969"
                                 y3="-2.441844"
                                 z3="1.382052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.884003"
                                 y3="-1.196041"
                                 z3="-1.423622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.264617"
                                 y3="-2.426661"
                                 z3="-1.987182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.738117"
                                 y3="-4.238907"
                                 z3="0.495668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.409203"
                                 y3="-3.70199"
                                 z3="1.744771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.508232"
                                 y3="-3.49428"
                                 z3="0.895959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.214059"
                                 y3="-1.736463"
                                 z3="0.75635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.971829"
                                 y3="-1.773316"
                                 z3="-1.631258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.061075"
                                 y3="-3.537186"
                                 z3="-1.615248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.191095"
                                 y3="-2.582659"
                                 z3="-0.638529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.447069"
                                 y3="-0.18907"
                                 z3="2.30852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.000621"
                                 y3="0.854705"
                                 z3="-2.377465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.339988"
                                 y3="1.932042"
                                 z3="-2.756931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.074084"
                                 y3="2.553615"
                                 z3="-1.88609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.725838"
                                 y3="0.648084"
                                 z3="2.879448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.027173"
                                 y3="1.938395"
                                 z3="1.213375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.482527"
                                 y3="2.114469"
                                 z3="-2.218411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.292852"
                                 y3="2.934841"
                                 z3="-0.881043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.790956"
                                 y3="3.596778"
                                 z3="-1.531861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C16H21F3N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.1792095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21F3N2O/c1-4-20-9-8-13(10-20)21(15(22)16(17,18)19)14-7-5-6-11(2)12(14)3/h5-7,13H,4,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,22,19,11,20,21,16,8,10,9,17,15,7,12,13,18,1,2,3,5,6,4/E:(17,18,19)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1/rA:43FFFO1NNCCCCCC3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s7;s5s8;s5;s6;s4s6;s11;s12;s12;s15;s1s2s3s13;s15;s16;s17s20;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.114943 0.000000 2.125983 2.116238 0.000000 3.366074 2.565378 3.285658 0.000000 5.416181 6.837588 5.574870 5.880929 0.000000 3.066714 3.660218 3.126256 2.297465 3.589250 0.000000 3.086469 4.349487 3.243478 3.680761 2.488346 1.494744 0.000000 3.342865 5.043188 4.292309 4.526225 2.468905 2.528531 1.546447 0.000000 4.589577 5.713010 4.329296 4.766884 1.496119 2.540774 1.558688 2.476060 0.000000 4.757752 6.487168 5.449699 5.864385 1.500795 3.666011 2.449559 1.540011 2.394708 0.000000 6.438507 7.689430 6.657029 6.282563 1.500017 4.136511 3.482852 3.371456 2.501294 2.491817 0.000000 4.427240 4.795087 4.495081 2.731250 3.743370 1.463759 2.537241 3.262979 2.948951 4.088431 3.728892 0.000000 2.468512 2.381286 2.457774 1.212434 4.911366 1.387239 2.563362 3.478950 3.789115 4.825220 5.521156 2.420726 0.000000 7.493910 8.533664 7.330981 6.991744 2.479016 4.955076 4.417948 4.690075 3.075861 3.823420 1.528983 4.406192 6.316218 0.000000 5.461455 5.438213 5.044621 3.170492 4.458951 2.493270 3.534953 4.524293 3.516695 5.155357 4.267845 1.411635 3.175516 4.469958 0.000000 4.982588 5.593908 5.543117 3.580463 3.907103 2.458658 3.212289 3.280906 3.632402 3.990452 3.556468 1.402866 3.355267 4.490085 2.457533 0.000000 6.745521 6.692901 6.448102 4.258997 5.182997 3.772198 4.740392 5.507534 4.530739 5.957731 4.581274 2.422843 4.454542 4.584914 1.413688 2.813965 0.000000 1.339773 1.336434 1.340400 2.363132 5.522980 2.555032 3.037866 3.820142 4.411647 5.209316 6.440244 3.876430 1.563842 7.296738 4.646993 4.727625 5.979156 0.000000 5.509149 5.165964 4.521297 3.237157 5.033593 2.905925 3.853331 5.177223 3.777785 5.837028 5.140164 2.521496 3.248115 5.120447 1.492838 3.819537 2.535234 4.462292 0.000000 6.354641 6.809130 6.828640 4.565193 4.708595 3.739508 4.493415 4.537796 4.607383 4.980106 3.925764 2.413913 4.574511 4.598943 2.826653 1.393989 2.434780 6.029977 4.318831 0.000000 7.113712 7.282697 7.209218 4.843213 5.278893 4.243492 5.115998 5.500477 4.981080 5.870022 4.415197 2.780073 5.015437 4.638527 2.439277 2.416950 1.402751 6.555561 3.816309 1.396412 0.000000 7.954209 7.662704 7.365924 5.248110 6.309162 5.024356 5.974758 6.887347 5.589253 7.255525 5.663542 3.807189 5.573819 5.308700 2.531353 4.308397 1.495065 7.046018 2.960964 3.790959 2.497703 0.000000 2.590819 3.918426 2.440459 3.898008 3.195970 2.132954 1.116397 2.190333 2.173452 3.062883 4.408313 3.437825 2.698970 5.232169 4.292653 4.246772 5.603705 2.590216 4.271408 5.554210 6.118122 6.735891 0.000000 3.639517 5.150168 4.819029 4.298888 3.056159 2.573052 2.209701 1.107201 3.144374 2.196203 3.506206 2.951012 3.458969 4.909295 4.326014 2.563305 5.140598 4.069087 5.233977 3.782593 4.911304 6.600150 3.029706 0.000000 2.831330 4.799721 4.137089 4.835649 3.361778 3.152364 2.205054 1.101879 3.330216 2.198392 4.395374 4.130024 3.751443 5.712713 5.415523 4.169707 6.473663 3.661418 5.944681 5.469707 6.483776 7.853898 2.351930 1.763790 0.000000 5.178361 5.956918 4.691499 4.604393 2.174187 2.594062 2.238285 3.298324 1.107292 3.296198 2.559102 2.543532 3.838976 2.726359 2.701374 3.388648 3.621151 4.745871 2.948316 4.144486 4.234656 4.555056 2.926100 3.708791 4.239317 0.000000 4.852835 5.957148 4.254649 5.358169 2.101915 3.282537 2.194784 3.188814 1.112624 2.980280 3.289659 3.896652 4.329155 3.568939 4.289185 4.713144 5.359379 4.661667 4.201589 5.687402 5.959384 6.254307 2.263925 4.045559 3.808261 1.775205 0.000000 4.942429 6.811127 5.585542 6.556141 2.104860 4.391540 2.992683 2.195561 2.912112 1.112749 3.319279 5.028571 5.431011 4.461852 6.054423 5.055831 6.942834 5.529946 6.560118 6.084989 6.942640 8.190527 3.238975 3.059293 2.389394 3.946388 3.110142 0.000000 5.491988 7.244890 6.410522 6.488780 2.176173 4.385974 3.378289 2.206835 3.324817 1.104953 2.564017 4.567119 5.543868 4.016057 5.674220 4.124871 6.278575 6.024214 6.554440 4.925555 5.943508 7.615330 4.087686 2.400019 2.777879 4.067423 4.000996 1.779011 0.000000 7.050407 8.467631 7.492982 7.147644 2.119070 5.008894 4.263350 3.779258 3.430991 2.637111 1.113117 4.625878 6.369687 2.166444 5.271494 4.194726 5.477352 7.218841 6.225197 4.454089 5.092836 6.574149 5.157372 3.837654 4.693347 3.646982 4.140170 3.354621 2.273664 0.000000 6.172875 7.262339 6.504363 5.608776 2.190707 3.653447 3.382667 3.274546 2.760675 2.856870 1.111639 2.957261 4.996627 2.177718 3.560277 2.553281 3.751762 6.099426 4.670753 2.819507 3.413432 4.964825 4.445571 3.086241 4.357000 2.610246 3.761273 3.878856 2.845659 1.787722 0.000000 7.275191 8.074077 6.859995 6.433887 2.845304 4.557296 4.235137 4.847791 2.874905 4.270657 2.190084 3.953844 5.844753 1.095530 3.732392 4.319839 3.881371 6.889857 4.207060 4.439643 4.226956 4.457916 5.003211 5.079103 5.885770 2.176092 3.320862 4.936259 4.656652 3.092485 2.505244 0.000000 7.884198 9.027017 7.622416 7.710149 2.654983 5.586319 4.819502 5.092069 3.351147 4.022965 2.179222 5.254817 6.932631 1.098678 5.332414 5.439969 5.567749 7.746226 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5.894377 6.158267 5.993606 4.630308 4.037175 5.407741 5.692965 4.821654 0.000000 6.563976 6.164513 5.428722 4.267903 5.584646 3.950844 4.757571 6.087258 4.397705 6.573131 5.551413 3.430263 4.338383 5.228117 2.173599 4.616098 2.706110 5.497738 1.096686 4.873297 4.094956 2.565782 5.163775 6.171025 6.905381 3.430822 4.708032 7.278635 7.271451 6.644800 5.154132 4.202347 5.846198 5.744472 5.563741 1.761216 0.000000 5.354024 4.602366 4.306098 2.680378 5.894000 3.169036 4.338796 5.646983 4.586689 6.522756 6.079771 2.970399 3.022542 6.181589 2.135362 4.239124 3.099343 4.166222 1.105270 4.782959 4.323660 3.437448 4.620362 5.638827 6.284821 3.897657 4.984944 7.228559 7.249090 7.140391 5.533792 5.297628 6.855686 6.791868 5.038718 1.770068 1.773222 0.000000 6.983182 7.557072 7.687875 5.408376 5.236150 4.612443 5.242882 4.998469 5.383934 5.337456 4.322264 3.403707 5.420708 5.094172 3.915788 2.155388 3.419206 6.807835 5.407834 1.089179 2.158180 4.655174 6.322719 4.115656 5.873679 5.030861 6.486984 6.447020 5.057414 4.597908 3.233501 5.125442 6.150704 4.996083 2.493907 5.925488 5.944569 5.846449 0.000000 8.182650 8.307981 8.285388 5.825832 6.124780 5.332898 6.174361 6.491362 5.945825 6.753611 5.089162 3.869560 6.077029 5.154672 3.425035 3.400233 2.160587 7.625022 4.693032 2.152350 1.089498 2.692062 7.189419 5.861001 7.484769 5.163135 6.907730 7.834676 6.722056 5.649946 4.123207 4.794005 6.238304 4.888389 4.306111 5.503784 4.794198 5.177402 2.476727 0.000000 8.200001 7.984483 7.405713 5.732446 6.126507 5.248591 6.003517 7.028637 5.378114 7.243384 5.533980 4.177979 5.899022 4.922710 2.848654 4.842278 2.157853 7.276301 2.922014 4.462935 3.248794 1.099299 6.694411 6.901668 8.013626 4.282930 5.892064 8.096014 7.680060 6.488961 5.028707 3.964900 5.699354 5.006107 5.917212 3.707374 2.216700 3.598995 5.358267 3.479195 0.000000 8.868418 8.617536 8.403614 6.137197 6.950370 5.916468 6.838702 7.611121 6.406390 7.891165 6.106329 4.592796 6.505130 5.691341 3.457315 4.821467 2.169973 8.015361 4.050287 4.004218 2.608963 1.097959 7.671874 7.230802 8.609961 5.383199 7.123185 8.869535 8.125586 6.904796 5.368754 4.947188 6.628987 5.523764 5.892553 5.000015 3.639226 4.497286 4.671839 2.334540 1.765840 0.000000 7.985223 7.401347 7.277413 5.011664 7.046737 5.251412 6.364715 7.375779 6.161269 7.918482 6.551429 4.172821 5.532338 6.271588 2.860527 4.812242 2.150469 6.957983 2.941727 4.422882 3.215458 1.101088 7.017591 7.087493 8.263836 5.159389 6.769465 8.829677 8.347519 7.500490 5.831996 5.374058 7.139563 6.398740 5.880049 4.003363 2.525361 3.069547 5.306476 3.437265 1.773939 1.765621 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3677060 0.2354843 0.1743709</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-13.98962 -10.15620 -10.02946 -9.96166 -9.95428 -9.92692 -9.92649 -9.92291 -9.92247 -9.91497 -9.91492 -9.91264 -9.91074 -9.90542 -9.89755 -9.89583 -9.87765 -1.25180 -1.14778 -1.14066 -1.00515 -0.88988 -0.84391 -0.79878 -0.72542 -0.72483 -0.71137 -0.67941 -0.66903 -0.66164 -0.64548 -0.62357 -0.59577 -0.57744 -0.55797 -0.55105 -0.54640 -0.53710 -0.53616 -0.51598 -0.50304 -0.46920 -0.45490 -0.44511 -0.43786 -0.41528 -0.41514 -0.41195 -0.40790 -0.40378 -0.39780 -0.39655 -0.38900 -0.38266 -0.37625 -0.37132 -0.37003 -0.36791 -0.36200 -0.35915 -0.35565 -0.35042 -0.34894 -0.34561 -0.33935 -0.32956 -0.32585 -0.32011 -0.31507 -0.31026 -0.30115 -0.29651 -0.28724 -0.24222 -0.23702 -0.22776 -0.22483 -0.16375</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.06312 -0.04898 -0.04483 0.03950 0.05936 0.06761 0.07195 0.07850 0.08230 0.08620 0.09274 0.09693 0.10546 0.10792 0.11218 0.11929 0.12409 0.12773 0.13012 0.13507 0.13751 0.14061 0.14298 0.14888 0.15186 0.15957 0.17050 0.17289 0.17649 0.17940 0.18087 0.18175 0.19132 0.19831 0.20694 0.21087 0.21441 0.22211 0.22772 0.23387 0.23637 0.24136 0.24279 0.25591 0.26434 0.26622 0.26994 0.27959 0.28703 0.29386 0.30111 0.30775 0.31132 0.32087 0.32779 0.33053 0.34689 0.34998 0.35363 0.36055 0.36255 0.36538 0.38135 0.38428 0.38583 0.39468 0.39702 0.40166 0.41348 0.41717 0.42362 0.42699 0.43367 0.43942 0.44477 0.44835 0.46006 0.47496 0.47786 0.48484 0.49267 0.51513 0.51963 0.52495 0.54741 0.55173 0.56423 0.57427 0.58878 0.61427 0.62817 0.64107 0.66065 0.66628 0.67019 0.68294 0.70875 0.73104 0.73507 0.75174 0.76673 0.78301 0.78703 0.79920 0.81274 0.82999 0.84632 0.86586 0.87411 0.88289 0.89516 0.92792 0.93593 0.95001 0.95829 0.96051 0.97314 0.97698 0.99281 1.00158 1.01417 1.03348 1.03559 1.04638 1.06375 1.07291 1.08548 1.08814 1.09519 1.10729 1.11554 1.12110 1.13676 1.15442 1.15650 1.16643 1.18251 1.19551 1.20592 1.21021 1.24017 1.25546 1.28002 1.29391 1.30354 1.34805 1.36621 1.37802 1.42790 1.47783 1.52094 1.57532 1.61300 1.72705 1.82779 1.92319 2.19633 22.27436 22.35978 22.46108 22.47033 22.54784 22.55592 22.58654 22.60780 22.63288 22.64415 22.64789 22.67101 22.67864 22.69165 22.71862 22.82033 31.54552 31.55699 41.55922 52.91676 52.96607 53.05738</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string"
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                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C16H21F3N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.1792095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21F3N2O/c1-4-20-9-8-13(10-20)21(15(22)16(17,18)19)14-7-5-6-11(2)12(14)3/h5-7,13H,4,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,22,19,11,20,21,16,8,10,9,17,15,7,12,13,18,1,2,3,5,6,4/E:(17,18,19)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1/rA:43FFFO1NNCCCCCC3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s7;s5s8;s5;s6;s4s6;s11;s12;s12;s15;s1s2s3s13;s15;s16;s17s20;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.256838 0.000000 2.285875 2.258324 0.000000 3.457188 2.660704 3.392687 0.000000 5.261429 6.778414 5.163309 6.022183 0.000000 2.999695 3.696101 3.070387 2.347537 3.694866 0.000000 2.987791 4.350570 3.085256 3.734039 2.478857 1.499799 0.000000 3.429714 5.272704 4.306539 4.738786 2.420461 2.586700 1.553664 0.000000 4.455799 5.606899 3.951488 4.786135 1.492795 2.587109 1.584694 2.476924 0.000000 4.572073 6.449831 5.053526 6.049158 1.493061 3.762591 2.398235 1.551823 2.372127 0.000000 6.369740 7.797806 6.373167 6.596348 1.491094 4.333204 3.481156 3.224748 2.504519 2.512911 0.000000 4.363232 4.845044 4.435426 2.755307 4.012563 1.463864 2.554178 3.274402 3.086983 4.347421 4.135340 0.000000 2.494992 2.439065 2.489882 1.260533 4.956549 1.384406 2.563630 3.637034 3.750510 4.896044 5.703253 2.409714 0.000000 7.499236 8.686977 7.098149 7.362349 2.508217 5.242813 4.523364 4.622440 3.174071 3.847012 1.539877 4.902365 6.564044 0.000000 5.432238 5.508054 4.967597 3.217661 4.575447 2.500694 3.505778 4.465686 3.516879 5.279396 4.533808 1.423075 3.180500 4.860711 0.000000 4.900118 5.632661 5.512475 3.558963 4.464389 2.470952 3.308554 3.387264 3.954926 4.550308 4.294430 1.413405 3.335660 5.257593 2.475855 0.000000 6.729794 6.785119 6.391478 4.302922 5.415960 3.795792 4.742514 5.456649 4.607880 6.197287 4.990225 2.448875 4.473227 5.131866 1.429317 2.842009 0.000000 1.424985 1.390557 1.427887 2.422969 5.390497 2.517754 2.973467 3.959975 4.253524 5.085120 6.437461 3.847403 1.563807 7.354981 4.631868 4.700633 5.983987 0.000000 5.530395 5.244302 4.437951 3.322254 4.933651 2.942635 3.806541 5.118122 3.613089 5.774734 5.171925 2.561572 3.282226 5.251493 1.516558 3.865301 2.556937 4.467255 0.000000 6.295866 6.875273 6.807951 4.557633 5.309900 3.765767 4.585282 4.605585 4.936034 5.577333 4.765771 2.439332 4.574888 5.501078 2.855683 1.408595 2.464873 6.024665 4.370574 0.000000 7.077994 7.368574 7.170214 4.860439 5.717579 4.267005 5.160117 5.492670 5.194621 6.303158 5.075353 2.803389 5.025926 5.425419 2.459241 2.436610 1.416366 6.557896 3.851413 1.411461 0.000000 7.970225 7.775513 7.308936 5.317879 6.437780 5.064103 5.966397 6.817374 5.590672 7.411483 5.948084 3.852882 5.613160 5.720832 2.563497 4.360416 1.519014 7.069379 2.974645 3.846472 2.538102 0.000000 2.360718 3.802899 2.255875 3.887791 3.084264 2.104844 1.099085 2.159669 2.183364 2.812157 4.328680 3.436246 2.633436 5.297167 4.302800 4.267777 5.636050 2.428026 4.304664 5.594304 6.154875 6.782578 0.000000 4.113785 5.787640 5.084586 4.798327 2.785192 2.740543 2.205026 1.102870 2.950218 2.180947 3.059686 2.930553 3.888696 4.509929 4.172696 2.631526 4.932229 4.546429 5.121783 3.714650 4.725408 6.360727 3.065105 0.000000 2.883328 4.968807 4.280321 4.869755 3.403634 3.062411 2.216375 1.103044 3.421955 2.241610 4.274198 3.946701 3.771392 5.695806 5.243212 3.953220 6.275846 3.774505 5.862237 5.236409 6.252453 7.680314 2.394518 1.796557 0.000000 5.093132 5.933765 4.450189 4.645393 2.141342 2.637627 2.237171 3.181089 1.102773 3.245181 2.518972 2.639679 3.830748 2.850740 2.690909 3.601034 3.659431 4.662232 2.831035 4.359905 4.367624 4.538081 3.000501 3.329208 4.189432 0.000000 4.614012 5.600857 3.636367 5.143047 2.150045 3.197007 2.209603 3.276688 1.105823 2.987846 3.319580 3.903809 4.090217 3.677873 4.144803 4.934247 5.314185 4.303911 3.832967 5.934271 6.080507 6.119335 2.292178 3.941291 4.054733 1.786339 0.000000 4.431238 6.372434 4.808474 6.412428 2.132265 4.241346 2.762669 2.195493 2.786547 1.108613 3.406493 5.087335 5.184055 4.544893 5.992534 5.442855 7.037963 5.043898 6.271795 6.562234 7.263788 8.205121 2.736047 3.091127 2.505733 3.826673 3.014333 0.000000 5.412156 7.387387 6.112374 6.913889 2.147486 4.643678 3.397462 2.234405 3.333254 1.102535 2.620630 5.040367 5.809269 4.014137 6.001885 4.974669 6.752642 6.048793 6.654751 5.849103 6.663077 7.987797 3.868877 2.487995 2.746765 4.065214 3.997918 1.787320 0.000000 6.899350 8.527334 7.145521 7.439135 2.102127 5.148273 4.195257 3.552746 3.413065 2.615285 1.106151 4.987712 6.510678 2.167653 5.520315 4.915317 5.898049 7.158760 6.247297 5.329658 5.789024 6.893088 4.982745 3.330658 4.470370 3.591529 4.181612 3.487804 2.249980 0.000000 6.189856 7.499335 6.349512 6.004427 2.180251 3.868943 3.366886 3.103348 2.725696 2.933287 1.118424 3.371789 5.249418 2.181518 3.819386 3.324042 4.127996 6.196719 4.729603 3.670379 4.039077 5.210427 4.379109 2.603725 4.156745 2.473887 3.731410 3.967190 3.060307 1.789472 0.000000 7.312355 8.237598 6.638473 6.820358 2.806210 4.875746 4.353730 4.811494 2.919158 4.263575 2.199772 4.493979 6.110595 1.105636 4.189126 5.088585 4.496755 6.963447 4.372033 5.335489 5.047756 4.925181 5.099049 4.753286 5.902286 2.310369 3.296886 4.902212 4.669611 3.100007 2.557003 0.000000 7.917094 9.183768 7.413459 8.107441 2.748538 5.936724 5.019300 5.098064 3.579505 4.041534 2.181238 5.795068 7.219700 1.103697 5.779449 6.224056 6.154251 7.832322 5.991092 6.563342 6.514742 6.679783 5.628872 5.164611 6.111047 3.491501 3.822652 4.521427 4.165022 2.508313 3.100266 1.786718 0.000000 8.363382 9.528919 8.062868 7.997430 3.465078 5.961040 5.389428 5.364180 4.152868 4.670352 2.188834 5.390680 7.300085 1.105930 5.265612 5.546399 5.240803 8.218270 5.815021 5.518529 5.352330 5.722663 6.249095 5.057187 6.434182 3.697301 4.739894 5.463434 4.657812 2.512318 2.503346 1.785451 1.799007 0.000000 4.460685 5.481619 5.516026 3.787743 4.582506 2.671556 3.297936 2.984264 4.243267 4.306370 4.553841 2.173492 3.429512 5.745059 3.458302 1.094064 3.934703 4.563463 4.730114 2.180455 3.433850 5.452561 4.161330 2.172871 3.300945 4.160129 5.229664 5.158036 4.634706 4.995710 3.666343 5.730366 6.634718 6.079901 0.000000 4.809233 4.653419 3.493805 3.242136 4.388091 2.531117 3.127344 4.587789 2.943791 5.164461 4.926225 2.712954 2.858660 5.103464 2.185038 4.119943 3.461212 3.759215 1.102010 4.904766 4.632550 4.025013 3.430894 4.819043 5.282490 2.422996 2.957194 5.506064 6.137966 5.991079 4.670628 4.274319 5.701709 5.845150 4.807613 0.000000 6.518074 6.260325 5.266820 4.414733 5.198804 3.905600 4.548116 5.823527 3.988761 6.256023 5.282990 3.416634 4.359957 5.036579 2.183518 4.621879 2.760483 5.469587 1.103576 4.912417 4.147321 2.668786 5.064358 5.810263 6.666094 3.067094 4.104042 6.759606 7.094200 6.381400 4.932405 4.033077 5.731286 5.523487 5.560556 1.787076 0.000000 5.695350 4.968304 4.545517 2.989029 5.941255 3.424403 4.514258 5.853892 4.568754 6.663898 6.234483 3.121051 3.323731 6.356763 2.160390 4.354081 3.009109 4.475075 1.107136 4.824431 4.275523 3.239789 4.879040 5.863117 6.469377 3.885038 4.719952 7.111289 7.569679 7.294634 5.739049 5.471555 7.095005 6.897414 5.179763 1.774608 1.783151 0.000000 6.917634 7.615996 7.680808 5.385458 5.958186 4.644026 5.365348 5.113084 5.781499 6.071577 5.298259 3.433833 5.419229 6.112404 3.950491 2.174803 3.454946 6.803559 5.464811 1.094997 2.180232 4.717048 6.372490 4.104520 5.641326 5.287973 6.826628 7.094933 6.169827 5.672825 4.187125 6.097025 7.168480 6.005384 2.516306 5.982832 5.991397 5.888899 0.000000 8.156518 8.404610 8.252096 5.846326 6.590430 5.363284 6.225543 6.484328 6.169962 7.220650 5.779184 3.899683 6.094960 5.982681 3.448351 3.429000 2.171537 7.636566 4.725814 2.173650 1.096299 2.724140 7.235227 5.654865 7.250307 5.298014 7.051647 8.217999 7.489021 6.414301 4.744249 5.638364 7.081318 5.721018 4.340480 5.589116 4.860064 5.088136 2.507122 0.000000 8.236887 8.136176 7.369407 5.858691 6.137933 5.314304 5.993341 6.901940 5.336616 7.278859 5.631000 4.242081 5.978472 5.145834 2.909385 4.902392 2.187685 7.333491 2.991516 4.512856 3.274793 1.107049 6.778968 6.540874 7.845082 4.241426 5.750903 8.024583 7.866285 6.607121 5.061660 4.256233 6.019507 5.154546 5.985117 3.921137 2.319830 3.468420 5.410317 3.483997 0.000000 8.861374 8.706612 8.342158 6.164446 7.175061 5.943240 6.842474 7.544106 6.472464 8.129979 6.502881 4.621613 6.520133 6.237544 3.477263 4.850390 2.173060 8.020628 4.064809 4.031507 2.621878 1.102944 7.720453 6.965714 8.408271 5.417143 7.075107 8.995062 8.600795 7.356831 5.696996 5.540202 7.231403 6.051688 5.922872 5.110218 3.753012 4.282614 4.705586 2.340014 1.783839 0.000000 8.014606 7.506448 7.201235 5.078423 7.095797 5.275620 6.325118 7.328923 6.073554 8.025267 6.783957 4.212279 5.561277 6.588920 2.876188 4.870606 2.182939 6.971201 2.898926 4.500101 3.284760 1.106143 7.021213 6.961358 8.115581 5.068818 6.483854 8.738618 8.695293 7.774889 6.079241 5.717739 7.498393 6.692935 5.931043 3.995184 2.643777 2.783674 5.394735 3.512515 1.776980 1.784741 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3303166 0.2379288 0.1719367</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= 254 255 255 255 255 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15225 NPrTT= 77553 LenC2= 13693 LenP2D= 43513.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 262 RedAO= T EigKep= 5.33D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 254 256 256 256 256 MxSgAt= 43 MxSgA2= 43.</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">-1104.69869054493</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.54860600847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.150084536459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.97744262554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.428836617067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.86464943488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.112793190656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.12931921579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264669780910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.17991061321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050591397417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18091085394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001000240734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18158935711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000678503166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18165581665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066459541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18166496873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009152085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18174644072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081471983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18174851437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002073656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18174802450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000489870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18174869630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000671800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18174871917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18174872097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18174872112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.18174872118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</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">-1105.18174872</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.101099282175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.610387480958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.392903090761e+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=      227712 IEndB=      227712 NGot=   402653184 MDV=   402511019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402511019 LenY=   402441934</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">-1.68679267e+00 -7.14551455e-01 5.43278055e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008760645 -0.055004763 0.051525223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029925459 0.057558832 0.011414481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002374622 -0.025020929 -0.071891227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011360817 0.071075315 0.011931152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008863702 0.010895761 0.017002886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003868051 -0.000972650 -0.002862940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009489587 0.003118450 -0.004151816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004136439 -0.002752511 0.010243291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000775106 -0.012660533 -0.014514485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005008217 -0.015469228 -0.007720880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000563523 -0.007639207 -0.001257067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010922111 -0.002922544 0.000881140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001809283 -0.057753930 -0.010449784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003554200 -0.001797573 -0.000809284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001535668 -0.003165693 0.001736833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005366486 -0.002455272 0.003826619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004370626 0.001177099 0.000652191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032936174 0.014096641 0.007339674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005376497 0.004646346 -0.009907322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004728384 -0.001822065 0.011205568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004809962 0.001195984 0.002643693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004819030 0.007155054 -0.007325417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005918631 0.004915897 0.005278412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001910639 -0.003001375 -0.005884635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001605893 0.000306696 -0.000625321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001229443 -0.002626715 0.004191569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001899864 0.004935653 0.001683157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001840457 0.002538166 0.003291283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002719114 0.000315671 -0.002787347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002201704 0.001946517 -0.003584593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000213457 0.000622371 0.000073534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841681 0.005705906 -0.002993530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001745910 -0.004254525 -0.000206469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006711504 0.001971764 0.002366649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001172893 0.003556494 0.001258816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003576149 -0.003157072 0.000439801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003315770 0.001348021 -0.000985407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001415192 0.000993753 -0.000697951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001365350 -0.000801610 0.003925511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003913464 0.001871594 0.000169117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000661039 -0.000957026 -0.004850914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002358130 -0.000516311 0.003263539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001489910 0.002803544 -0.002837749</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071891227</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014923554</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">-1105.21243906540</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21244460954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005544140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21244453468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000074853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21244463027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21244463458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21244463648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21244463656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21244463662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1105.21244464</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.099926642148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.548528931992e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.362758403785e+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=      227712 IEndB=      227712 NGot=   402653184 MDV=   402511019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402511019 LenY=   402441934</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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-24.316053 -24.315840 -24.314963 -18.763845 -14.066660 -13.992087 -10.162790 -10.034944 -9.960238 -9.957898 -9.931116 -9.927824 -9.927426 -9.926997 -9.922489 -9.919041 -9.917095 -9.915158 -9.906263 -9.902038 -9.900185 -9.884161 -1.201807 -1.125649 -1.122056 -0.980077 -0.888940 -0.849975 -0.792615 -0.724777 -0.719986 -0.711411 -0.680573 -0.667336 -0.662227 -0.643005 -0.621499 -0.588464 -0.579236 -0.555858 -0.543004 -0.536539 -0.528492 -0.525560 -0.515987 -0.499034 -0.468163 -0.451312 -0.446913 -0.433582 -0.420790 -0.410410 -0.403336 -0.401982 -0.399709 -0.393646 -0.391216 -0.388270 -0.381352 -0.373750 -0.369487 -0.366595 -0.365628 -0.360055 -0.358647 -0.355637 -0.353827 -0.348689 -0.346292 -0.336982 -0.328336 -0.323125 -0.320039 -0.318070 -0.310878 -0.306947 -0.304794 -0.293272 -0.240853 -0.236588 -0.229216 -0.225307 -0.166099 -0.077586 -0.052137 -0.047878 0.015831 0.040598 0.049471 0.067081 0.070726 0.073283 0.074986 0.082539 0.084636 0.095712 0.099453 0.106095 0.109591 0.112417 0.117399 0.125404 0.128695 0.134345 0.138902 0.139464 0.146398 0.148046 0.151806 0.155234 0.168671 0.169727 0.172286 0.178993 0.180829 0.187265 0.189256 0.196395 0.199257 0.210218 0.215042 0.217563 0.222594 0.230597 0.237627 0.239754 0.245162 0.254698 0.268634 0.269055 0.275243 0.280774 0.287660 0.298038 0.302739 0.308136 0.316639 0.322979 0.328166 0.335388 0.344653 0.348594 0.350301 0.357575 0.362178 0.362430 0.372388 0.378591 0.383418 0.392772 0.398963 0.400783 0.411043 0.411524 0.414567 0.419520 0.425184 0.426835 0.441707 0.455961 0.465492 0.472575 0.481313 0.483892 0.497838 0.506523 0.516501 0.521220 0.541578 0.547668 0.551887 0.571826 0.591988 0.615639 0.631253 0.639961 0.659226 0.679588 0.685607 0.695587 0.723367 0.734035 0.747818 0.766752 0.778358 0.788288 0.802967 0.814604 0.834772 0.858515 0.864669 0.877911 0.888081 0.904040 0.921246 0.936959 0.940921 0.954451 0.960386 0.971387 0.977655 0.985367 0.995449 1.009011 1.016226 1.029555 1.042776 1.055096 1.066536 1.072604 1.083003 1.088997 1.104296 1.113310 1.120565 1.133148 1.140765 1.145529 1.161229 1.162828 1.179501 1.203915 1.205795 1.223428 1.233583 1.256579 1.279308 1.281589 1.313613 1.363251 1.371243 1.425984 1.458449 1.493270 1.541778 1.622885 1.729924 1.788149 1.902192 2.171514 22.271271 22.356870 22.453658 22.479118 22.539708 22.554868 22.577284 22.600455 22.617093 22.628142 22.642639 22.653421 22.658653 22.685031 22.706019 22.800785 31.536829 31.550506 41.557761 52.889706 52.947389 53.041403</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.099926642148D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10868.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T16:14:51.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">F F F O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.133881 -0.105827 -0.134956 -0.173939 -0.070304 -0.298814 -0.107756 -0.488838 -0.474242 -0.418868 -0.324026 0.379451 0.073169 -0.693031 0.181693 -0.337868 0.375897 0.261058 -0.858377 -0.262488 -0.466125 -0.848816 0.263222 0.216339 0.265335 0.238591 0.244507 0.226277 0.219379 0.202216 0.224958 0.210486 0.232594 0.213041 0.231408 0.237201 0.239376 0.278907 0.235068 0.240960 0.230144 0.235295 0.241583</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">F F F O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.164459 -0.117134 -0.167570 -0.204570 -0.041611 -0.283802 -0.096443 -0.471941 -0.473800 -0.458219 -0.326047 0.326045 0.127995 -0.667597 0.187389 -0.359093 0.360368 0.277812 -0.824813 -0.249253 -0.443897 -0.826898 0.263785 0.232277 0.249783 0.241333 0.247306 0.225160 0.231062 0.207498 0.201117 0.209535 0.228780 0.206849 0.252811 0.240454 0.226532 0.266198 0.232879 0.235251 0.229121 0.231277 0.238531</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">-1.85342151e+00 -7.53462994e-01 2.18910723e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.7109 -1.9151 0.5564</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1157</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.0785 -137.3559 -123.8473</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.0030 0.1021 -7.6926</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9846 -5.2620 8.2466 -12.0030 0.1021 -7.6926</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.5718 19.9859 34.8660 -13.7676 11.4574 14.1097 0.1797 19.3942 14.5604 3.3838</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4213.8352 -3339.2711 -1049.0837 -102.9319 -22.3707 -69.2843 -103.7927 -29.4668 12.1013 -1193.2767 -854.3992 -720.0584 14.5866 -17.3971 -14.6144</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1105.2124446</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.001E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.003E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.2190091,-3.9121666,6.1311757,-8.9239517,0.0758809,-5.719266</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H21F3N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8534215 -0.753463 0.2189107</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.69739257"
                        y3="-0.48868453"
                        z3="0.71602246">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010600 -0.000013739 0.000021783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000033945 0.000027435 0.000009053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021767 -0.000026578 -0.000037855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013837 -0.000039914 0.000008080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025725 -0.000019361 -0.000036447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000028070 0.000002176 0.000022282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022085 0.000020316 0.000013774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000066801 0.000000673 0.000003920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019534 0.000008519 -0.000015308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000044507 -0.000007608 0.000017025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000058715 0.000037389 0.000030472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019103 -0.000006629 -0.000030337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015816 0.000004859 -0.000007137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014970 -0.000006293 -0.000012914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005748 -0.000001882 0.000030012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012697 0.000016241 -0.000005383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000019674 0.000010803 -0.000001760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000095840 0.000003026 0.000074328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000034345 -0.000005648 -0.000013538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010515 0.000004341 -0.000011708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005338 -0.000007446 -0.000011583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001656 0.000009506 -0.000017712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000129 -0.000015715 -0.000005222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008932 -0.000001228 0.000004472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003537 -0.000005359 0.000005149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012847 -0.000018752 0.000003215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012007 -0.000015940 0.000019639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000014836 0.000009618 0.000010877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000023959 0.000012003 0.000008604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001257 -0.000000719 -0.000009334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001290 0.000001892 -0.000002879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007538 -0.000006784 0.000002965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002078 0.000005766 -0.000000395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002044 0.000004182 -0.000009055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000011443 0.000014632 0.000000772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004150 0.000011638 0.000011405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004873 -0.000008748 -0.000002959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002597 -0.000001398 -0.000005875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000008235 0.000006029 -0.000013672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001630 0.000006249 -0.000014765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000010418 0.000000594 -0.000007988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000012661 0.000000679 -0.000015930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000011923 -0.000008824 -0.000008076</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="4.28176827"
                        y3="1.47087313"
                        z3="-0.23894284"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.38936027"
                        y3="-0.15721592"
                        z3="-1.52461777"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.79338708"
                        y3="2.33707117"
                        z3="0.13119772"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.71219409"
                        y3="-3.10718687"
                        z3="-0.45940345"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.83381828"
                        y3="0.19462612"
                        z3="0.14052211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.92417657"
                        y3="-1.28960708"
                        z3="-0.05514007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.74157142"
                        y3="-2.15243757"
                        z3="1.22394169"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14218494"
                        y3="-1.87137078"
                        z3="-1.07282361"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.25205842"
                        y3="-3.49251469"
                        z3="0.61342964"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.12584231"
                        y3="-2.96694025"
                        z3="-0.00631213"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4652856"
                        y3="0.79233264"
                        z3="0.45352968"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.88809138"
                        y3="1.08452837"
                        z3="0.02579412"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.10852827"
                        y3="-2.99450851"
                        z3="-1.19154992"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.21638131"
                        y3="1.43910889"
                        z3="-0.56758583"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.9220888"
                        y3="0.74327781"
                        z3="1.79018175"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.48220473"
                        y3="2.00586805"
                        z3="-0.22201122"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.30437982"
                        y3="0.48182008"
                        z3="-0.25054091"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.66618385"
                        y3="1.58834999"
                        z3="-1.97291775"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.17422236"
                        y3="1.29842496"
                        z3="2.11898665"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.94821793"
                        y3="1.91480162"
                        z3="1.11239152"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.3236189"
                        y3="2.72181316"
                        z3="-1.2645321"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.92189906"
                        y3="-1.50275066"
                        z3="-0.46392754"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.04771342"
                        y3="-1.73736016"
                        z3="1.87283436"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.67699904"
                        y3="-2.23540321"
                        z3="1.80255934"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.94348041"
                        y3="-1.14198637"
                        z3="-1.27784114"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.36004498"
                        y3="-2.10423989"
                        z3="-2.03010183"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.10361618"
                        y3="-4.03808822"
                        z3="0.15931317"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.2264643"
                        y3="-4.16251202"
                        z3="1.34671191"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.34169129"
                        y3="-3.82442422"
                        z3="0.65829312"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.29444035"
                        y3="-2.03682461"
                        z3="0.59145994"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.93320718"
                        y3="-2.1488952"
                        z3="-1.88193443"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.98733449"
                        y3="-3.93083914"
                        z3="-1.76316447"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.1522364"
                        y3="-2.92405003"
                        z3="-0.83267781"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.28303658"
                        y3="0.30892279"
                        z3="2.56472973"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.10846431"
                        y3="0.83746386"
                        z3="-2.19767688"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.45863302"
                        y3="1.50636386"
                        z3="-2.73658108"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.19341477"
                        y3="2.58278798"
                        z3="-2.08838193"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.53433734"
                        y3="1.2669696"
                        z3="3.15259449"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.92070669"
                        y3="2.35190141"
                        z3="1.36749953"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.62010531"
                        y3="2.04638624"
                        z3="-2.09003302"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.24638395"
                        y3="3.12688306"
                        z3="-0.8163048"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.77248805"
                        y3="3.56436618"
                        z3="-1.72269241"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.1792095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21F3N2O/c1-4-20-9-8-13(10-20)21(15(22)16(17,18)19)14-7-5-6-11(2)12(14)3/h5-7,13H,4,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,22,19,11,20,21,16,8,10,9,17,15,7,12,13,18,1,2,3,5,6,4/E:(17,18,19)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1/rA:43FFFO1NNCCCCCC3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s7;s5s8;s5;s6;s4s6;s11;s12;s12;s15;s1s2s3s13;s15;s16;s17s20;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211515</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H21F3N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.69739"
                        y3="-0.48869"
                        z3="0.71602"/>
                  <atom elementType="F"
                        id="a2"
                        x3="4.28177"
                        y3="1.47087"
                        z3="-0.23894"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.38936"
                        y3="-0.15722"
                        z3="-1.52462"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.79339"
                        y3="2.33707"
                        z3="0.1312"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.71219"
                        y3="-3.10719"
                        z3="-0.4594"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.83382"
                        y3="0.19463"
                        z3="0.14052"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.92418"
                        y3="-1.28961"
                        z3="-0.05514"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.74157"
                        y3="-2.15244"
                        z3="1.22394"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14219"
                        y3="-1.87137"
                        z3="-1.07282"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.25206"
                        y3="-3.49252"
                        z3="0.61343"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.12584"
                        y3="-2.96694"
                        z3="-0.00631"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.46529"
                        y3="0.79233"
                        z3="0.45353"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.88809"
                        y3="1.08453"
                        z3="0.02579"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.10853"
                        y3="-2.99451"
                        z3="-1.19155"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.21638"
                        y3="1.43911"
                        z3="-0.56759"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.92209"
                        y3="0.74328"
                        z3="1.79018"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.4822"
                        y3="2.00587"
                        z3="-0.22201"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.30438"
                        y3="0.48182"
                        z3="-0.25054"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.66618"
                        y3="1.58835"
                        z3="-1.97292"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.17422"
                        y3="1.29843"
                        z3="2.11899"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.94822"
                        y3="1.9148"
                        z3="1.11239"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.32362"
                        y3="2.72181"
                        z3="-1.26453"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.9219"
                        y3="-1.50275"
                        z3="-0.46393"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.04771"
                        y3="-1.73736"
                        z3="1.87283"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6770"
                        y3="-2.2354"
                        z3="1.80256"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.94348"
                        y3="-1.14199"
                        z3="-1.27784"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.36005"
                        y3="-2.10424"
                        z3="-2.0301"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.10362"
                        y3="-4.03809"
                        z3="0.15931"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.22646"
                        y3="-4.16251"
                        z3="1.34671"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.34169"
                        y3="-3.82442"
                        z3="0.65829"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.29444"
                        y3="-2.03682"
                        z3="0.59146"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.93321"
                        y3="-2.14889"
                        z3="-1.88193"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.98733"
                        y3="-3.93084"
                        z3="-1.76316"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.15224"
                        y3="-2.92405"
                        z3="-0.83268"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.28304"
                        y3="0.30892"
                        z3="2.56473"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.10846"
                        y3="0.83746"
                        z3="-2.19768"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.45863"
                        y3="1.50636"
                        z3="-2.73658"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.19342"
                        y3="2.58279"
                        z3="-2.08838"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.53434"
                        y3="1.26697"
                        z3="3.15259"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.92071"
                        y3="2.3519"
                        z3="1.3675"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.62011"
                        y3="2.04639"
                        z3="-2.09003"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.24638"
                        y3="3.12688"
                        z3="-0.81631"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.77249"
                        y3="3.56437"
                        z3="-1.72269"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C16H21F3N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.1792095999998</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/C16H21F3N2O/c1-4-20-9-8-13(10-20)21(15(22)16(17,18)19)14-7-5-6-11(2)12(14)3/h5-7,13H,4,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,22,19,11,20,21,16,8,10,9,17,15,7,12,13,18,1,2,3,5,6,4/E:(17,18,19)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1/rA:43FFFO1NNCCCCCC3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s7;s5s8;s5;s6;s4s6;s11;s12;s12;s15;s1s2s3s13;s15;s16;s17s20;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28127.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=000211515-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">000211515</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000286 0.000059 0.081273 0.026162</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.421803e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1980.6314191135</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.697393"
                                 y3="-0.488685"
                                 z3="0.716022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.281768"
                                 y3="1.470873"
                                 z3="-0.238943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.38936"
                                 y3="-0.157216"
                                 z3="-1.524618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.793387"
                                 y3="2.337071"
                                 z3="0.131198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.712194"
                                 y3="-3.107187"
                                 z3="-0.459403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.833818"
                                 y3="0.194626"
                                 z3="0.140522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.924177"
                                 y3="-1.289607"
                                 z3="-0.05514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.741571"
                                 y3="-2.152438"
                                 z3="1.223942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.142185"
                                 y3="-1.871371"
                                 z3="-1.072824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                                 x3="-2.174222"
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                                 id="a38"
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                                 id="a39"
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                           </atom>
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                                 id="a40"
                                 x3="-3.920707"
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                                 z3="1.3675">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.620105"
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                                 id="a42"
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                                 id="a43"
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                                 y3="3.564366"
                                 z3="-1.722692">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C16H21F3N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.1792095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21F3N2O/c1-4-20-9-8-13(10-20)21(15(22)16(17,18)19)14-7-5-6-11(2)12(14)3/h5-7,13H,4,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,22,19,11,20,21,16,8,10,9,17,15,7,12,13,18,1,2,3,5,6,4/E:(17,18,19)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1/rA:43FFFO1NNCCCCCC3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s7;s5s8;s5;s6;s4s6;s11;s12;s12;s15;s1s2s3s13;s15;s16;s17s20;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.899349 8.527333 7.145520 7.439134 2.102126 5.148272 4.195257 3.552745 3.413064 2.615284 1.106151 4.987712 6.510677 2.167652 5.520315 4.915317 5.898049 7.158759 6.247297 5.329658 5.789024 6.893088 4.982745 3.330658 4.470369 3.591529 4.181612 3.487804 2.249980 0.000000 6.189856 7.499335 6.349512 6.004426 2.180250 3.868943 3.366886 3.103347 2.725696 2.933286 1.118423 3.371789 5.249418 2.181518 3.819387 3.324042 4.127997 6.196719 4.729603 3.670379 4.039078 5.210427 4.379109 2.603724 4.156744 2.473887 3.731410 3.967189 3.060306 1.789472 0.000000 7.312355 8.237597 6.638472 6.820358 2.806210 4.875746 4.353730 4.811494 2.919158 4.263575 2.199771 4.493979 6.110594 1.105636 4.189126 5.088585 4.496755 6.963447 4.372033 5.335489 5.047757 4.925181 5.099049 4.753285 5.902285 2.310370 3.296886 4.902212 4.669611 3.100007 2.557002 0.000000 7.917093 9.183768 7.413458 8.107441 2.748537 5.936723 5.019300 5.098063 3.579504 4.041533 2.181238 5.795068 7.219698 1.103696 5.779448 6.224056 6.154250 7.832321 5.991092 6.563341 6.514743 6.679783 5.628871 5.164611 6.111046 3.491501 3.822652 4.521426 4.165022 2.508313 3.100265 1.786718 0.000000 8.363381 9.528919 8.062867 7.997430 3.465078 5.961040 5.389428 5.364179 4.152868 4.670352 2.188834 5.390680 7.300084 1.105929 5.265612 5.546399 5.240802 8.218270 5.815020 5.518529 5.352331 5.722663 6.249095 5.057187 6.434181 3.697301 4.739894 5.463434 4.657812 2.512318 2.503346 1.785451 1.799007 0.000000 4.460686 5.481620 5.516027 3.787743 4.582506 2.671556 3.297936 2.984264 4.243268 4.306371 4.553841 2.173492 3.429512 5.745059 3.458302 1.094064 3.934703 4.563464 4.730115 2.180454 3.433850 5.452561 4.161331 2.172872 3.300945 4.160129 5.229665 5.158037 4.634706 4.995710 3.666343 5.730366 6.634717 6.079901 0.000000 4.809233 4.653419 3.493805 3.242136 4.388092 2.531117 3.127344 4.587790 2.943791 5.164461 4.926225 2.712955 2.858660 5.103464 2.185037 4.119943 3.461212 3.759215 1.102010 4.904766 4.632550 4.025012 3.430895 4.819042 5.282490 2.422995 2.957194 5.506064 6.137966 5.991079 4.670628 4.274318 5.701709 5.845150 4.807614 0.000000 6.518074 6.260324 5.266820 4.414733 5.198804 3.905600 4.548116 5.823527 3.988761 6.256023 5.282990 3.416634 4.359957 5.036579 2.183517 4.621879 2.760483 5.469587 1.103575 4.912418 4.147322 2.668786 5.064358 5.810262 6.666093 3.067094 4.104042 6.759606 7.094200 6.381400 4.932405 4.033077 5.731286 5.523487 5.560557 1.787075 0.000000 5.695350 4.968304 4.545517 2.989029 5.941256 3.424403 4.514258 5.853892 4.568754 6.663898 6.234482 3.121051 3.323731 6.356763 2.160389 4.354081 3.009109 4.475075 1.107136 4.824431 4.275523 3.239789 4.879040 5.863117 6.469377 3.885037 4.719952 7.111288 7.569679 7.294634 5.739049 5.471554 7.095004 6.897414 5.179763 1.774608 1.783151 0.000000 6.917634 7.615995 7.680808 5.385457 5.958186 4.644025 5.365348 5.113083 5.781499 6.071577 5.298259 3.433832 5.419228 6.112404 3.950491 2.174802 3.454945 6.803558 5.464811 1.094996 2.180231 4.717047 6.372490 4.104520 5.641326 5.287972 6.826627 7.094933 6.169827 5.672825 4.187125 6.097024 7.168480 6.005384 2.516305 5.982831 5.991396 5.888898 0.000000 8.156519 8.404610 8.252096 5.846326 6.590430 5.363284 6.225543 6.484328 6.169962 7.220650 5.779184 3.899683 6.094961 5.982681 3.448351 3.429000 2.171537 7.636566 4.725814 2.173650 1.096299 2.724140 7.235227 5.654865 7.250307 5.298014 7.051647 8.217998 7.489021 6.414301 4.744249 5.638363 7.081318 5.721018 4.340479 5.589117 4.860064 5.088137 2.507121 0.000000 8.236887 8.136175 7.369407 5.858691 6.137932 5.314303 5.993341 6.901940 5.336615 7.278859 5.630999 4.242080 5.978471 5.145834 2.909385 4.902392 2.187685 7.333491 2.991515 4.512856 3.274793 1.107049 6.778967 6.540874 7.845081 4.241426 5.750903 8.024582 7.866284 6.607121 5.061660 4.256233 6.019507 5.154545 5.985116 3.921136 2.319830 3.468420 5.410316 3.483997 0.000000 8.861374 8.706612 8.342158 6.164446 7.175061 5.943240 6.842474 7.544106 6.472464 8.129979 6.502881 4.621613 6.520133 6.237545 3.477263 4.850390 2.173059 8.020629 4.064809 4.031508 2.621879 1.102944 7.720453 6.965714 8.408271 5.417142 7.075107 8.995062 8.600795 7.356831 5.696996 5.540201 7.231403 6.051688 5.922872 5.110218 3.753012 4.282613 4.705586 2.340014 1.783839 0.000000 8.014606 7.506447 7.201234 5.078423 7.095797 5.275619 6.325118 7.328923 6.073554 8.025267 6.783957 4.212279 5.561277 6.588921 2.876188 4.870605 2.182939 6.971201 2.898925 4.500101 3.284759 1.106143 7.021213 6.961358 8.115581 5.068818 6.483854 8.738617 8.695293 7.774889 6.079241 5.717739 7.498393 6.692934 5.931042 3.995183 2.643777 2.783674 5.394734 3.512515 1.776980 1.784740 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H21F3N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-3.597199"
                                 y3="0.590705"
                                 z3="0.780135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.269071"
                                 y3="-1.359613"
                                 z3="-0.13538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.304451"
                                 y3="0.200289"
                                 z3="-1.453046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.822113"
                                 y3="-2.329034"
                                 z3="0.254446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.925555"
                                 y3="2.98404"
                                 z3="-0.444315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.767242"
                                 y3="-0.232115"
                                 z3="0.221133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.790822"
                                 y3="1.250398"
                                 z3="-0.004687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.569584"
                                 y3="2.129956"
                                 z3="1.256781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.300568"
                                 y3="1.762875"
                                 z3="-1.033032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.02037"
                                 y3="3.434011"
                                 z3="0.619631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.331489"
                                 y3="2.789656"
                                 z3="0.012768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.503703"
                                 y3="-0.881102"
                                 z3="0.547345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.860442"
                                 y3="-1.0759"
                                 z3="0.123562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.314379"
                                 y3="2.748968"
                                 z3="-1.171922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.224941"
                                 y3="-1.581576"
                                 z3="-0.459776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.962296"
                                 y3="-0.825479"
                                 z3="1.883127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.464031"
                                 y3="-2.197495"
                                 z3="-0.10166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.248227"
                                 y3="-0.415909"
                                 z3="-0.166189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.668543"
                                 y3="-1.734462"
                                 z3="-1.862272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.188231"
                                 y3="-1.429526"
                                 z3="2.224228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.933712"
                                 y3="-2.100372"
                                 z3="1.231028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.272387"
                                 y3="-2.971547"
                                 z3="-1.128699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.777973"
                                 y3="1.499804"
                                 z3="-0.418592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.200274"
                                 y3="1.693104"
                                 z3="1.914655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.500318"
                                 y3="2.266599"
                                 z3="1.832775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.068272"
                                 y3="0.994214"
                                 z3="-1.222502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.190724"
                                 y3="1.998581"
                                 z3="-1.995278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.846569"
                                 y3="4.007954"
                                 z3="0.153789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.487801"
                                 y3="4.096589"
                                 z3="1.339585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.585675"
                                 y3="3.649899"
                                 z3="0.660025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.458143"
                                 y3="1.86524"
                                 z3="0.62944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.101213"
                                 y3="1.898236"
                                 z3="-1.845158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.235362"
                                 y3="3.677994"
                                 z3="-1.762526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.35388"
                                 y3="2.638994"
                                 z3="-0.810779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.343435"
                                 y3="-0.347209"
                                 z3="2.64814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.071589"
                                 y3="-0.954252"
                                 z3="-2.102902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.463849"
                                 y3="-1.703689"
                                 z3="-2.626746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.151563"
                                 y3="-2.708796"
                                 z3="-1.957947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.549432"
                                 y3="-1.393294"
                                 z3="3.2573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.885587"
                                 y3="-2.575449"
                                 z3="1.495807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.598895"
                                 y3="-2.327029"
                                 z3="-1.967476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.176034"
                                 y3="-3.408477"
                                 z3="-0.671535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.683936"
                                 y3="-3.797621"
                                 z3="-1.57015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C16H21F3N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.1792095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21F3N2O/c1-4-20-9-8-13(10-20)21(15(22)16(17,18)19)14-7-5-6-11(2)12(14)3/h5-7,13H,4,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,22,19,11,20,21,16,8,10,9,17,15,7,12,13,18,1,2,3,5,6,4/E:(17,18,19)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1/rA:43FFFO1NNCCCCCC3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s7;s5s8;s5;s6;s4s6;s11;s12;s12;s15;s1s2s3s13;s15;s16;s17s20;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3303166 0.2379288 0.1719367</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= 15225 NPrTT= 77553 LenC2= 13693 LenP2D= 43513.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 262 RedAO= T EigKep= 5.33D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43.</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">-1104.71746246773</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1103.81185337731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.905609090414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.61196100830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.800107630987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.04824877805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.436287769743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.13072774808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082478970036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.20758195434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076854206259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21034505909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002763104746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21189564668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001550587592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21195700342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061356738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21200608138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049077962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21201350020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007418824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21243320350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000419703303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21243498800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001784495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21243435188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000636120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21243562563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001273752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21243571659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21243572252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21243572302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21243572303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.21243572308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1105.21243572</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.099926676825e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.548529037811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.362758506149e+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=      228148 IEndB=      228148 NGot=   402653184 MDV=   402510583</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402510583 LenY=   402441498</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652488 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= 810000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.83D+02 8.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.81D+02 2.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.56D-01 8.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.06D-04 2.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.94D-08 1.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.62D-12 1.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.11D-15 3.07D-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 607 with 132 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 186.57 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">203.848 -11.468 186.269 2.579 10.265 169.596</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">338.280 -18.821 330.319 13.660 24.139 327.103</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">PT7480.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T16:46:14.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-24.31606 -24.31584 -24.31496 -18.76384 -14.06666 -13.99207 -10.16279 -10.03495 -9.96023 -9.95791 -9.93112 -9.92782 -9.92742 -9.92699 -9.92249 -9.91905 -9.91710 -9.91516 -9.90625 -9.90204 -9.90019 -9.88416 -1.20181 -1.12565 -1.12206 -0.98008 -0.88894 -0.84997 -0.79262 -0.72477 -0.71999 -0.71141 -0.68057 -0.66733 -0.66222 -0.64301 -0.62150 -0.58847 -0.57923 -0.55585 -0.54300 -0.53654 -0.52849 -0.52556 -0.51598 -0.49903 -0.46816 -0.45131 -0.44691 -0.43358 -0.42079 -0.41041 -0.40334 -0.40198 -0.39971 -0.39365 -0.39122 -0.38827 -0.38135 -0.37375 -0.36949 -0.36659 -0.36563 -0.36006 -0.35865 -0.35564 -0.35383 -0.34869 -0.34629 -0.33698 -0.32833 -0.32313 -0.32004 -0.31807 -0.31088 -0.30694 -0.30479 -0.29327 -0.24085 -0.23659 -0.22922 -0.22531 -0.16609</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.07758 -0.05214 -0.04788 0.01582 0.04059 0.04948 0.06708 0.07072 0.07329 0.07499 0.08254 0.08464 0.09572 0.09945 0.10610 0.10959 0.11241 0.11740 0.12541 0.12870 0.13435 0.13891 0.13946 0.14640 0.14805 0.15181 0.15524 0.16867 0.16973 0.17229 0.17899 0.18083 0.18727 0.18926 0.19640 0.19926 0.21022 0.21504 0.21757 0.22259 0.23060 0.23762 0.23975 0.24516 0.25470 0.26863 0.26906 0.27525 0.28079 0.28767 0.29804 0.30274 0.30813 0.31664 0.32297 0.32816 0.33539 0.34465 0.34860 0.35030 0.35757 0.36216 0.36242 0.37238 0.37858 0.38342 0.39278 0.39897 0.40080 0.41103 0.41153 0.41457 0.41953 0.42518 0.42682 0.44171 0.45596 0.46550 0.47258 0.48131 0.48391 0.49784 0.50651 0.51651 0.52122 0.54158 0.54764 0.55188 0.57182 0.59197 0.61564 0.63125 0.63996 0.65923 0.67960 0.68561 0.69559 0.72339 0.73404 0.74783 0.76675 0.77837 0.78829 0.80297 0.81460 0.83478 0.85854 0.86467 0.87791 0.88809 0.90403 0.92125 0.93696 0.94092 0.95446 0.96039 0.97138 0.97766 0.98537 0.99545 1.00901 1.01623 1.02955 1.04277 1.05509 1.06654 1.07260 1.08301 1.08899 1.10430 1.11331 1.12056 1.13315 1.14077 1.14553 1.16123 1.16284 1.17950 1.20392 1.20580 1.22343 1.23358 1.25658 1.27932 1.28159 1.31361 1.36325 1.37124 1.42598 1.45844 1.49327 1.54178 1.62290 1.72991 1.78814 1.90218 2.17150 22.27127 22.35687 22.45365 22.47913 22.53971 22.55487 22.57729 22.60046 22.61709 22.62815 22.64264 22.65343 22.65866 22.68504 22.70602 22.80078 31.53684 31.55051 41.55776 52.88970 52.94739 53.04140</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">F F F O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.164442 -0.117136 -0.167557 -0.204573 -0.041612 -0.283828 -0.096221 -0.471825 -0.474040 -0.458183 -0.325987 0.325707 0.128060 -0.667574 0.187454 -0.358930 0.360425 0.277765 -0.824817 -0.249223 -0.443985 -0.826870 0.263744 0.232235 0.249756 0.241387 0.247336 0.225147 0.231036 0.207475 0.201098 0.209530 0.228777 0.206841 0.252798 0.240441 0.226547 0.266196 0.232873 0.235276 0.229118 0.231265 0.238515</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">F F F O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.164442 -0.117136 -0.167557 -0.204573 -0.041612 -0.283828 0.167523 0.010166 0.014684 -0.002000 0.082586 0.325707 0.128060 -0.022426 0.187454 -0.106131 0.360425 0.277765 -0.091633 -0.016350 -0.208709 -0.127972</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">1.88549759e+00 6.73580369e-01 2.05343708e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03847864e+02 -1.14684331e+01 1.86268756e+02 2.57867038e+00 1.02649520e+01 1.69595701e+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">-9.7282 -4.3455 0.0007 0.0008 0.0009 6.4008 13.2694 30.5295 38.5412</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">6.6341 30.1975 38.5396 51.1239 64.8847 78.4861 82.1750 107.4021 118.8823 125.1745 130.7853 154.1834 164.7569 186.8743 220.8523 224.7681 241.0872 262.3869 264.4299 301.5692 309.6389 327.3838 347.9829 363.2754 405.0917 408.5587 438.2692 449.7779 458.3726 500.4590 514.1478 518.2958 534.3600 553.6155 588.8276 625.9760 638.3055 669.9360 698.4310 716.6722 754.6449 769.2811 790.6431 804.4852 808.1390 861.9464 869.6898 900.0843 909.7204 933.0589 948.4901 961.2206 973.9657 976.8599 991.0526 1008.7465 1027.1579 1047.5249 1049.8089 1052.8558 1056.3685 1072.8800 1085.6295 1089.9154 1098.0167 1116.6224 1139.8913 1165.3072 1179.1634 1187.9122 1196.5856 1209.6974 1239.4931 1264.6153 1270.7847 1282.4462 1286.3013 1291.2494 1312.9508 1319.0035 1335.7416 1363.1059 1366.2118 1384.7930 1394.9450 1405.9012 1418.9098 1439.2253 1454.7708 1463.7047 1465.1680 1467.0928 1468.6567 1473.4833 1477.5099 1478.5299 1484.2297 1486.8217 1489.9172 1588.7321 1607.2537 1610.3029 2866.9184 2973.6044 2977.1392 2980.9096 2984.2793 2994.6322 3024.2571 3027.2919 3048.3345 3064.7922 3069.5779 3074.5170 3077.2963 3086.9838 3090.5535 3093.1825 3097.7508 3108.1849 3127.0060 3146.8219 3167.8382</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">3.7858 3.7984 6.3802 5.7982 3.6836 2.2743 9.1309 4.0691 2.3004 1.5702 1.0785 2.6179 2.7150 6.3368 7.1737 1.1799 3.2194 4.1802 4.8366 3.8505 2.8594 2.4347 3.9946 2.9968 8.5699 3.2986 2.7458 7.3131 4.8440 4.1267 4.4147 3.5816 4.7261 5.2478 4.3356 4.2685 8.3474 4.0911 10.0959 3.5400 2.5291 2.5661 1.7194 1.2118 4.2433 3.5073 1.9826 2.4623 1.4325 1.9631 2.1716 2.1348 1.3804 4.1162 1.4423 3.4195 1.4593 2.0954 3.5492 1.7088 3.6420 2.5262 2.0685 2.2549 1.9235 2.6018 5.9678 1.7910 1.3365 1.7128 2.7836 1.4917 2.3164 2.0776 1.5185 1.2051 1.2807 1.3294 2.6111 1.2560 1.5077 1.3256 6.6303 1.2275 1.2396 1.2223 1.4458 1.6947 1.9809 1.1325 1.1219 1.0890 1.0732 1.2884 1.1081 1.0997 1.1167 1.0734 1.0895 6.6242 6.4776 11.7555 1.0705 1.0381 1.0677 1.0360 1.0396 1.0658 1.0845 1.0638 1.0968 1.0945 1.0974 1.0983 1.0970 1.0983 1.0964 1.1005 1.0987 1.0947 1.0874 1.0914 1.0988</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0001 0.0020 0.0056 0.0089 0.0091 0.0083 0.0363 0.0277 0.0192 0.0145 0.0109 0.0367 0.0434 0.1304 0.2062 0.0351 0.1102 0.1696 0.1993 0.2063 0.1615 0.1538 0.2850 0.2330 0.8286 0.3244 0.3107 0.8717 0.5996 0.6090 0.6876 0.5669 0.7951 0.9476 0.8857 0.9855 2.0038 1.0818 2.9016 1.0713 0.8486 0.8947 0.6333 0.4621 1.6328 1.5352 0.8835 1.1753 0.6985 1.0070 1.1510 1.1621 0.7715 2.3142 0.8347 2.0501 0.9071 1.3547 2.3046 1.1160 2.3945 1.7133 1.4364 1.5782 1.3663 1.9113 4.5687 1.4329 1.0949 1.4241 2.3482 1.2862 2.0968 1.9577 1.4448 1.1678 1.2485 1.3060 2.6520 1.2875 1.5850 1.4512 7.2916 1.3869 1.4212 1.4235 1.7150 2.0682 2.4700 1.4296 1.4190 1.3810 1.3639 1.6481 1.4252 1.4163 1.4494 1.3980 1.4249 9.8512 9.8590 17.9600 5.1839 5.4082 5.5758 5.4238 5.4548 5.6315 5.8443 5.7439 6.0046 6.0571 6.0920 6.1168 6.1208 6.1664 6.1704 6.2035 6.2117 6.2313 6.2648 6.3676 6.4969</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.3287 0.2254 0.0186 0.7157 0.2443 0.3981 1.1359 1.4039 0.4314 1.3025 0.6365 0.5448 1.4077 3.6820 2.3846 0.0753 1.7118 0.7830 0.4396 7.9267 2.1891 0.5694 5.1992 4.8054 2.5212 1.3368 1.4928 1.1074 3.2093 0.1945 9.3014 7.7377 3.8601 11.2038 4.5798 18.6492 11.2834 14.2279 11.0356 5.9111 32.7970 10.3944 21.2730 7.5207 8.9873 17.8565 13.2708 1.2145 0.4914 1.2510 20.7054 36.6069 2.8818 138.4375 7.0428 51.7412 9.2009 8.5650 84.4690 6.6379 70.4377 84.2354 28.3563 3.2961 12.4375 157.8166 90.9182 3.9590 4.2968 3.4476 6.4105 21.5049 4.6837 1.7517 11.4908 7.8785 2.5242 6.0039 15.1746 2.0938 17.8936 4.0998 0.5413 22.4291 5.2226 34.7232 10.0459 18.5598 4.0115 15.0698 2.6037 12.9292 11.3492 22.4326 3.5248 9.6060 22.5724 11.7698 4.1433 39.0590 5.5519 283.9558 68.1526 28.8726 65.7490 21.3728 14.1005 35.1659 17.9861 12.1476 20.5335 9.8280 19.7837 24.6738 53.5575 25.2776 7.2659 36.2486 13.0517 31.8935 8.4558 18.3599 12.8741</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                        y3="1.470873"
                        z3="-0.238943"/>
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                        x3="3.38936"
                        y3="-0.157216"
                        z3="-1.524618"/>
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                        x3="1.793387"
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                        z3="0.131198"/>
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                        z3="0.140522"/>
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                        y3="-1.289607"
                        z3="-0.05514"/>
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                        id="a31"
                        x3="-2.29444"
                        y3="-2.036825"
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                        id="a32"
                        x3="-2.933207"
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                        z3="-1.881934"/>
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                        x3="-2.987334"
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                        id="a34"
                        x3="-4.152236"
                        y3="-2.92405"
                        z3="-0.832678"/>
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                        id="a35"
                        x3="-0.283037"
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                        z3="2.56473"/>
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                        id="a36"
                        x3="0.108464"
                        y3="0.837464"
                        z3="-2.197677"/>
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                        id="a37"
                        x3="-1.458633"
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                        z3="-2.736581"/>
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                        x3="-0.193415"
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                        z3="-2.088382"/>
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                        z3="-2.090033"/>
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                        x3="-4.246384"
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                        z3="-0.816305"/>
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                        id="a43"
                        x3="-2.772488"
                        y3="3.564366"
                        z3="-1.722692"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.1792095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21F3N2O/c1-4-20-9-8-13(10-20)21(15(22)16(17,18)19)14-7-5-6-11(2)12(14)3/h5-7,13H,4,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,22,19,11,20,21,16,8,10,9,17,15,7,12,13,18,1,2,3,5,6,4/E:(17,18,19)/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1/rA:43FFFO1NNCCCCCC3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s7;s5s8;s5;s6;s4s6;s11;s12;s12;s15;s1s2s3s13;s15;s16;s17s20;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
