<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265079</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.16135"
                        y3="2.92513"
                        z3="-1.68823"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.63567"
                        y3="3.19034"
                        z3="0.3544"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.1270"
                        y3="3.47511"
                        z3="-1.12184"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.82621"
                        y3="-2.0363"
                        z3="-0.94934"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.77019"
                        y3="0.32406"
                        z3="1.0057"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.76624"
                        y3="-2.08445"
                        z3="-0.2990"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.42055"
                        y3="-2.72252"
                        z3="-0.27381"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.78333"
                        y3="1.53251"
                        z3="-1.27497"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.08689"
                        y3="-0.64371"
                        z3="-2.01368"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-8.06946"
                        y3="0.99186"
                        z3="1.31696"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-7.82865"
                        y3="-0.77674"
                        z3="2.54272"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.82515"
                        y3="-1.04764"
                        z3="-0.1745"/>
                  <atom elementType="N"
                        id="a13"
                        x3="6.11391"
                        y3="-0.57871"
                        z3="-0.78907"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-7.46666"
                        y3="-0.00524"
                        z3="1.67164"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.67625"
                        y3="-1.10644"
                        z3="0.96405"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.56673"
                        y3="-1.43031"
                        z3="-0.54564"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.99801"
                        y3="-1.74663"
                        z3="1.42275"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.76397"
                        y3="-2.06906"
                        z3="0.13232"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.49419"
                        y3="-2.48811"
                        z3="-0.87147"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.51566"
                        y3="0.29841"
                        z3="-0.32623"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.16846"
                        y3="-1.54442"
                        z3="-0.41885"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.46917"
                        y3="1.21717"
                        z3="-0.6712"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.85332"
                        y3="0.83867"
                        z3="-0.94702"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.12202"
                        y3="2.66144"
                        z3="-0.78486"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.50208"
                        y3="-1.13427"
                        z3="-0.99422"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.78103"
                        y3="-0.86677"
                        z3="-0.28229"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.50901"
                        y3="0.27523"
                        z3="-0.65143"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.25291"
                        y3="-1.73097"
                        z3="0.71642"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.71745"
                        y3="0.56099"
                        z3="-0.01319"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.46101"
                        y3="-1.45186"
                        z3="1.35753"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.17861"
                        y3="-0.30657"
                        z3="0.98593"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.20544"
                        y3="-1.43608"
                        z3="1.55045"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.44581"
                        y3="-0.50821"
                        z3="-1.16372"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.82013"
                        y3="-2.67008"
                        z3="2.00618"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.56273"
                        y3="-1.07725"
                        z3="2.0996"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.23204"
                        y3="-3.08769"
                        z3="0.0876"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.59558"
                        y3="-2.63177"
                        z3="-1.96498"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.30767"
                        y3="-3.45877"
                        z3="-0.37678"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.63611"
                        y3="0.66671"
                        z3="1.91394"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.45904"
                        y3="0.59116"
                        z3="-0.13248"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.0750"
                        y3="-0.91043"
                        z3="-0.9745"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.12908"
                        y3="0.93442"
                        z3="-1.44052"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.67406"
                        y3="-2.6194"
                        z3="0.98767"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.30323"
                        y3="1.44774"
                        z3="-0.28535"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.85103"
                        y3="-2.11315"
                        z3="2.1405"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
               </bondArray>
               <formula concise="C17H14F3N3O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.19240959999973</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/C17H14F3N3O8/c18-17(19,20)10-6-22(16(27)21-14(10)25)13-5-11(24)12(31-13)7-30-15(26)8-1-3-9(4-2-8)23(28)29/h1-4,6,11-13,21,24H,5,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,30,17,20,19,26,31,22,15,16,18,23,25,21,24,1,2,3,13,12,14,5,8,9,7,10,11,6,4/E:(1,2)(3,4)(18,19,20)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,14.3,15.3,16.3,25.1,26.1,27.1,28.1,29.1/rA:45FFFOOOO1O1O1O1O1NNNCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s5;s4s15;s15;s4s12s17;s6s16;s12;s7s12s13;s20;s8s13s22;s1s2s3s22;s6s9;s25;s26;s26;s27;s28;s14s29s30;s15;s16;s17;s17;s18;s19;s19;s5;s20;s13;s27;s28;s29;s30;/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-27868.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=000265079.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">000265079</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">19 19 19 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">1 1 1 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 4 5 5 6 6 7 8 9 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 19 19 20 20 22 22 25 26 26 27 27 28 28 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">24 24 24 16 18 15 39 19 25 21 23 25 14 14 18 20 21 21 23 41 31 16 17 32 19 33 18 34 35 36 37 38 22 40 23 24 26 27 28 29 42 30 43 31 44 31 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3448 1.3469 1.3363 1.4548 1.4319 1.4342 0.9799 1.4522 1.3884 1.2135 1.2058 1.2051 1.2179 1.2186 1.5045 1.3895 1.4529 1.4013 1.4498 1.0335 1.49 1.5479 1.5386 1.109 1.5332 1.1167 1.5349 1.1067 1.1068 1.1219 1.1076 1.1053 1.3683 1.1134 1.4612 1.4897 1.488 1.4037 1.4025 1.3962 1.0962 1.3959 1.0945 1.4013 1.0971 1.4017 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">16 15 19 18 18 20 21 21 23 10 10 11 5 5 5 16 16 17 4 4 4 15 15 19 15 15 15 18 18 34 4 4 4 12 12 17 6 6 6 16 16 37 12 12 22 7 7 12 20 20 23 8 8 13 1 1 1 2 2 3 6 6 9 25 25 27 26 26 29 26 26 30 27 27 31 28 28 31 14 14 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">4 5 6 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">18 39 25 20 21 21 23 41 41 11 31 31 16 17 32 17 32 32 15 19 33 19 33 33 18 34 35 34 35 35 12 17 36 17 36 36 16 37 38 37 38 38 22 40 40 12 13 13 23 24 24 13 22 22 2 3 22 3 22 22 9 26 26 27 28 28 29 42 42 30 43 43 31 44 44 31 45 45 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">111.523 111.5133 117.1999 121.5239 117.0191 121.2517 125.541 116.9776 117.4777 125.4114 117.3486 117.2399 103.984 110.4926 109.463 105.3363 113.4073 113.6819 107.2499 104.6375 106.5063 113.6147 112.0072 112.1584 105.3944 111.486 111.6521 110.3742 112.7405 105.3225 106.9978 107.6657 105.3008 112.3845 108.3007 115.6225 109.3038 110.1871 102.4446 111.2635 113.2037 110.0864 121.5193 116.5571 121.9122 120.2598 124.0903 115.6328 122.2585 120.5178 117.2233 116.9734 129.2635 113.7624 103.4879 104.3866 114.0676 104.2267 113.5967 115.7414 121.3037 109.8155 128.8796 117.7872 121.2737 120.9366 119.6815 119.9209 120.3971 119.6731 119.9151 120.4118 118.9508 120.9434 120.1057 118.9934 121.0099 119.9966 119.1708 119.0654 121.7638</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="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">18 18 18 16 16 16 39 39 39 25 25 25 19 19 20 20 20 21 21 21 18 18 21 21 18 18 20 20 23 23 41 41 21 21 41 41 10 10 11 11 5 5 5 17 17 17 32 32 32 5 5 5 16 16 16 32 32 32 4 4 4 15 15 15 33 33 33 15 15 15 34 34 34 35 35 35 12 12 40 40 20 20 24 24 20 20 20 23 23 23 6 6 9 9 25 25 28 28 25 25 27 27 26 26 42 42 26 26 43 43 27 27 44 44 28 28 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">4 4 4 4 4 4 5 5 5 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">16 16 16 18 18 18 15 15 15 19 19 19 25 25 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 31 31 31 31 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">15 19 33 12 17 36 16 17 32 16 37 38 9 26 4 17 36 4 17 36 22 40 22 40 7 13 7 13 7 12 7 12 8 22 8 22 29 30 29 30 4 19 33 4 19 33 4 19 33 18 34 35 18 34 35 18 34 35 6 37 38 6 37 38 6 37 38 4 12 36 4 12 36 4 12 36 23 24 23 24 8 13 8 13 1 2 3 1 2 3 27 28 27 28 29 42 29 42 30 43 30 43 31 44 31 44 31 45 31 45 14 30 14 30 14 29 14 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-3.1727 -124.1447 116.9101 -108.1535 12.8627 136.7563 166.7706 -80.6447 45.2896 79.6976 -42.8632 -159.9833 -1.6589 178.7138 60.3426 -57.6322 173.4055 -114.5122 127.513 -1.4493 -176.673 4.5346 -2.0352 179.1724 -5.5314 175.9103 179.5989 1.0405 -178.7892 -0.2928 1.9248 -179.5788 -179.8289 0.4374 -0.5461 179.7202 0.5184 -179.4333 -179.3841 0.6642 108.5723 -136.3062 -7.9395 -7.6847 107.4368 -124.1965 -132.6136 -17.492 110.8747 -96.8887 143.3455 25.8417 14.8269 -104.9389 137.5573 139.5839 19.8181 -97.6858 170.2643 -67.8207 56.7748 53.6049 175.5199 -59.8846 -74.6841 47.2309 171.8263 -17.1382 100.4409 -134.5186 103.3602 -139.0607 -14.0202 -139.1682 -21.5891 103.4514 2.2268 -178.0125 -179.0458 0.715 178.9299 -1.3767 -0.8383 178.8551 -59.1061 59.1789 179.7325 120.6664 -121.0486 -0.495 165.3633 -15.2042 -14.2276 165.2049 179.7218 -0.0139 0.2873 -179.4484 -179.6354 0.2873 -0.2208 179.7019 -0.1075 -179.9947 179.6269 -0.2603 -0.023 179.9263 -179.9454 0.004 179.9121 -0.1376 -0.1997 179.7506 -179.8462 0.2035 0.204 -179.7464</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">256</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 23005 NPrTT= 120988 LenC2= 16631 LenP2D= 50963.</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= 338 RedAO= T EigKep= 5.79D-04 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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 27 out of a maximum of 256</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="129">0.00125 0.00270 0.00379 0.00409 0.00484 0.00509 0.00659 0.00809 0.01030 0.01149 0.01278 0.01315 0.01440 0.01601 0.01631 0.01724 0.01833 0.01971 0.02050 0.02076 0.02081 0.02096 0.02102 0.02108 0.02115 0.02457 0.03158 0.03338 0.04144 0.04242 0.04492 0.04836 0.05078 0.05103 0.05299 0.05628 0.05858 0.06059 0.06437 0.07083 0.07246 0.08015 0.08532 0.08894 0.09387 0.10796 0.11306 0.11627 0.12134 0.13631 0.15717 0.15842 0.15957 0.15992 0.16000 0.16001 0.16059 0.16387 0.16978 0.18311 0.20972 0.21726 0.22006 0.22462 0.22911 0.23207 0.23910 0.24050 0.24647 0.24833 0.24980 0.25000 0.25001 0.25027 0.25085 0.25138 0.25214 0.25399 0.25515 0.26080 0.26663 0.27582 0.28024 0.28623 0.29183 0.30801 0.31591 0.31812 0.32266 0.32659 0.32738 0.32864 0.32939 0.33022 0.33167 0.33340 0.33487 0.33967 0.34047 0.34107 0.34188 0.34302 0.35177 0.36020 0.36456 0.37327 0.38783 0.39416 0.40932 0.41420 0.41849 0.42399 0.43691 0.45193 0.45361 0.45663 0.46326 0.47085 0.48068 0.48578 0.51036 0.51529 0.54863 0.55780 0.80481 0.96147 0.98030 1.00918 1.02035</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.61003597D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00092803 0.00000049</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D111 D112 D113 D114 D115 D116 D117 D118</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">0.000029 0.000006 0.003703 0.000928</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.707139e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 4 5 5 6 6 7 8 9 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 19 19 20 20 22 22 25 26 26 27 27 28 28 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">24 24 24 16 18 15 39 19 25 21 23 25 14 14 18 20 21 21 23 41 31 16 17 32 19 33 18 34 35 36 37 38 22 40 23 24 26 27 28 29 42 30 43 31 44 31 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4127 1.4235 1.4172 1.4868 1.4744 1.4738 0.9897 1.4881 1.4055 1.2579 1.257 1.2522 1.2894 1.2901 1.4885 1.3838 1.4315 1.3971 1.4306 1.0258 1.4901 1.5389 1.5514 1.1059 1.5411 1.102 1.5529 1.1042 1.102 1.1015 1.1023 1.1021 1.3769 1.0971 1.4718 1.4954 1.4938 1.4197 1.4193 1.4065 1.0943 1.4073 1.0926 1.412 1.0928 1.4119 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">16 15 19 18 18 20 21 21 23 10 10 11 5 5 5 16 16 17 4 4 4 15 15 19 15 15 15 18 18 34 4 4 4 12 12 17 6 6 6 16 16 37 12 12 22 7 7 12 20 20 23 8 8 13 1 1 1 2 2 3 6 6 9 25 25 27 26 26 29 26 26 30 27 27 31 28 28 31 14 14 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">4 5 6 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">18 39 25 20 21 21 23 41 41 11 31 31 16 17 32 17 32 32 15 19 33 19 33 33 18 34 35 34 35 35 12 17 36 17 36 36 16 37 38 37 38 38 22 40 40 12 13 13 23 24 24 13 22 22 2 3 22 3 22 22 9 26 26 27 28 28 29 42 42 30 43 43 31 44 44 31 45 45 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">110.0607 110.4615 115.9399 120.8597 117.0885 121.9065 128.7165 115.554 115.7294 124.3776 117.8252 117.7972 105.9169 112.5135 110.4313 103.395 111.7303 112.4819 105.9966 107.5058 107.2763 114.2274 110.8019 110.6377 105.2124 110.0232 112.5723 109.0195 112.274 107.7018 108.5102 106.4082 109.3463 115.3806 104.459 112.6241 110.4079 109.8267 104.6356 109.2869 112.1534 110.4489 122.5099 115.5021 121.9815 122.935 123.4017 113.6603 120.6624 120.5801 118.7573 120.298 127.1713 112.5305 106.2895 106.2818 113.3608 105.975 111.577 112.818 122.9149 111.8993 125.1854 117.6511 122.078 120.2707 120.2323 118.7544 121.0133 120.0513 119.4412 120.5063 118.4036 121.9714 119.625 118.5569 121.9925 119.4505 118.8055 118.7093 122.4851</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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">18 18 18 16 16 16 39 39 39 25 25 25 19 19 20 20 20 21 21 21 18 18 21 21 18 18 20 20 23 23 41 41 21 21 41 41 10 10 11 11 5 5 5 17 17 17 32 32 32 5 5 5 16 16 16 32 32 32 4 4 4 15 15 15 33 33 33 15 15 15 34 34 34 35 35 35 12 12 40 40 20 20 24 24 20 20 20 23 23 23 6 6 9 9 25 25 28 28 25 25 27 27 26 26 42 42 26 26 43 43 27 27 44 44 28 28 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">4 4 4 4 4 4 5 5 5 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">16 16 16 18 18 18 15 15 15 19 19 19 25 25 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 31 31 31 31 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">15 19 33 12 17 36 16 17 32 16 37 38 9 26 4 17 36 4 17 36 22 40 22 40 7 13 7 13 7 12 7 12 8 22 8 22 29 30 29 30 4 19 33 4 19 33 4 19 33 18 34 35 18 34 35 18 34 35 6 37 38 6 37 38 6 37 38 4 12 36 4 12 36 4 12 36 23 24 23 24 8 13 8 13 1 2 3 1 2 3 27 28 27 28 29 42 29 42 30 43 30 43 31 44 31 44 31 45 31 45 14 30 14 30 14 29 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">19.4461 -103.1043 137.8745 -126.108 -1.3723 120.5254 170.3004 -77.4294 49.1639 87.0431 -33.5388 -152.0934 -0.9104 178.8556 56.2947 -62.9503 172.8528 -119.4043 121.3506 -2.8463 -176.9044 4.005 -1.4155 179.4939 -4.248 176.3621 -179.8988 0.7114 -179.4187 -0.0321 0.6635 -179.9499 179.8638 0.0013 -0.2186 179.9189 0.3012 -179.6577 -179.6717 0.3695 89.3723 -152.454 -26.6931 -29.1313 89.0424 -145.1967 -150.3341 -32.1604 93.6005 -85.7616 156.945 36.8149 28.0592 -89.2343 150.6357 148.7529 31.4594 -88.6706 179.7432 -59.3525 63.4758 62.4333 -176.6625 -53.8341 -63.4138 57.4905 -179.6811 -17.0086 103.3899 -136.8006 100.9647 -138.6368 -18.8273 -139.777 -19.3785 100.431 1.3638 -178.7951 -179.6038 0.2372 179.5073 -0.6416 -0.3366 179.5145 -119.1641 0.7944 119.9686 60.68 -179.3616 -60.1873 178.1009 -2.0828 -2.1395 177.6769 179.9197 -0.0365 0.0998 -179.8563 -179.8834 -0.2836 -0.0717 179.5281 -0.0283 179.9727 179.9268 -0.0722 -0.0263 179.8903 -179.6218 0.2948 179.9698 -0.073 -0.0311 179.9261 -179.9423 0.1004 0.1389</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.161347"
                                 y3="2.925132"
                                 z3="-1.688226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.635665"
                                 y3="3.190343"
                                 z3="0.354404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.127001"
                                 y3="3.475111"
                                 z3="-1.121839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.826214"
                                 y3="-2.036302"
                                 z3="-0.949338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.77019"
                                 y3="0.324056"
                                 z3="1.005697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.766241"
                                 y3="-2.084447"
                                 z3="-0.298996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.420547"
                                 y3="-2.722518"
                                 z3="-0.273809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.783326"
                                 y3="1.532509"
                                 z3="-1.274973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.086888"
                                 y3="-0.64371"
                                 z3="-2.013677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-8.069456"
                                 y3="0.991859"
                                 z3="1.316957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-7.828653"
                                 y3="-0.776735"
                                 z3="2.542716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.825148"
                                 y3="-1.047641"
                                 z3="-0.174498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.11391"
                                 y3="-0.578711"
                                 z3="-0.789068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-7.466661"
                                 y3="-0.005237"
                                 z3="1.671638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.676245"
                                 y3="-1.106438"
                                 z3="0.964048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.56673"
                                 y3="-1.430311"
                                 z3="-0.545639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.998014"
                                 y3="-1.746634"
                                 z3="1.422748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.763967"
                                 y3="-2.069062"
                                 z3="0.132318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.494191"
                                 y3="-2.488114"
                                 z3="-0.871472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.515663"
                                 y3="0.298407"
                                 z3="-0.326226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.168459"
                                 y3="-1.544424"
                                 z3="-0.418849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.469171"
                                 y3="1.217174"
                                 z3="-0.671203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.853321"
                                 y3="0.838665"
                                 z3="-0.947019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.122019"
                                 y3="2.66144"
                                 z3="-0.784864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.502083"
                                 y3="-1.134266"
                                 z3="-0.994215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.781034"
                                 y3="-0.866771"
                                 z3="-0.282286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.509015"
                                 y3="0.275225"
                                 z3="-0.651429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.252909"
                                 y3="-1.730971"
                                 z3="0.716423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.71745"
                                 y3="0.560994"
                                 z3="-0.013188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.461011"
                                 y3="-1.451856"
                                 z3="1.357528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.178606"
                                 y3="-0.306573"
                                 z3="0.985927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.205439"
                                 y3="-1.43608"
                                 z3="1.55045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.445812"
                                 y3="-0.508211"
                                 z3="-1.163715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.82013"
                                 y3="-2.670077"
                                 z3="2.00618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.562725"
                                 y3="-1.077254"
                                 z3="2.099596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.232039"
                                 y3="-3.087686"
                                 z3="0.087598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.595582"
                                 y3="-2.631766"
                                 z3="-1.964983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.307667"
                                 y3="-3.458774"
                                 z3="-0.376775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.636107"
                                 y3="0.666705"
                                 z3="1.913935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.459041"
                                 y3="0.591164"
                                 z3="-0.132478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.074995"
                                 y3="-0.91043"
                                 z3="-0.974498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.129075"
                                 y3="0.934421"
                                 z3="-1.440518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.674062"
                                 y3="-2.619402"
                                 z3="0.987672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.303233"
                                 y3="1.447743"
                                 z3="-0.285347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.851032"
                                 y3="-2.113147"
                                 z3="2.140495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C17H14F3N3O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.19240959999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14F3N3O8/c18-17(19,20)10-6-22(16(27)21-14(10)25)13-5-11(24)12(31-13)7-30-15(26)8-1-3-9(4-2-8)23(28)29/h1-4,6,11-13,21,24H,5,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,30,17,20,19,26,31,22,15,16,18,23,25,21,24,1,2,3,13,12,14,5,8,9,7,10,11,6,4/E:(1,2)(3,4)(18,19,20)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,14.3,15.3,16.3,25.1,26.1,27.1,28.1,29.1/rA:45FFFOOOO1O1O1O1O1NNNCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s5;s4s15;s15;s4s12s17;s6s16;s12;s7s12s13;s20;s8s13s22;s1s2s3s22;s6s9;s25;s26;s26;s27;s28;s14s29s30;s15;s16;s17;s17;s18;s19;s19;s5;s20;s13;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.113682 0.000000 2.118270 2.117657 0.000000 5.190796 5.682576 6.426556 0.000000 4.443023 4.104964 5.782505 3.241703 0.000000 7.162888 7.578320 8.893961 3.651164 3.733175 0.000000 6.245039 6.208251 6.262262 3.721083 5.704785 7.215102 0.000000 3.902423 3.912934 2.557453 6.116814 6.543670 9.334345 4.578728 0.000000 6.355039 7.283913 8.354655 4.287715 4.268031 2.262447 7.981865 9.163095 0.000000 11.785568 11.948627 13.647738 10.593873 8.870298 7.197603 14.082163 15.086933 7.039839 0.000000 12.344423 12.327084 14.119353 10.343955 8.804219 6.821897 13.684304 15.278000 7.331185 2.165270 0.000000 4.302898 4.275061 4.800788 2.360840 3.550659 5.688066 2.315248 4.076645 6.204668 12.160000 11.969449 0.000000 4.669371 4.653493 4.185475 4.531511 5.708898 8.037673 2.311310 2.267481 8.291983 14.424628 14.336494 2.415786 0.000000 11.525203 11.627918 13.361013 9.866725 8.270286 6.379757 13.313471 14.632474 6.552187 1.217933 1.218616 11.489115 13.813611 0.000000 5.428061 5.252824 6.719430 2.418289 1.434180 2.918479 5.162597 7.019522 4.088504 9.000816 8.656453 3.348930 5.737605 8.247439 0.000000 5.196867 5.619509 6.722443 1.454819 2.350711 2.435463 5.030232 6.925048 3.132980 9.160779 8.969256 3.301737 5.617445 8.454734 1.547915 0.000000 5.732094 5.310085 6.597886 2.395875 2.443203 4.153087 3.942637 6.397631 5.450861 10.433815 9.937727 2.525511 4.816303 9.626759 1.538613 2.454217 0.000000 5.330503 5.335777 6.155867 1.431934 3.234958 4.550720 2.765748 5.577368 5.492515 11.319702 10.940006 1.504507 3.780505 10.549627 2.444791 2.386520 1.534879 0.000000 6.582802 7.127647 8.198813 2.365265 3.609809 1.452166 5.949477 8.324090 2.691309 8.618821 8.269210 4.606238 6.878925 7.826073 2.578388 1.533189 3.467611 3.434937 0.000000 2.979978 2.973374 3.649775 2.948453 3.051606 5.794588 3.571739 3.619496 5.926521 11.721600 11.750756 1.389477 2.781087 11.166696 3.420627 3.425320 3.089395 2.525910 4.913341 0.000000 5.061299 5.036407 5.068693 3.419644 4.986514 6.956727 1.213462 3.578863 7.482969 13.590002 13.352346 1.452923 1.401264 12.899050 4.720617 4.604889 3.672069 2.522025 5.758561 2.477164 0.000000 2.379466 2.374868 2.394597 4.200915 4.158379 7.065381 4.072372 2.412320 6.946009 12.697272 12.866290 2.406422 2.438086 12.224863 4.739146 4.717413 4.390376 3.788498 6.197115 1.368327 2.859914 0.000000 3.485607 3.484550 2.740246 4.948033 5.469565 8.186711 3.650004 1.205771 8.147522 14.106480 14.212114 2.875487 1.449762 13.601156 5.851301 5.766923 5.211810 4.377665 7.166873 2.478287 2.535175 1.461237 0.000000 1.344800 1.346926 1.336264 5.231305 4.461416 7.578332 5.561866 2.932106 7.140345 12.483478 12.872933 3.770671 3.803449 12.142614 5.397125 5.425840 5.368060 5.006314 6.916271 2.482326 4.349517 1.489744 2.519168 0.000000 7.002485 7.628431 8.914346 4.421520 4.102941 1.388394 8.112311 9.664850 1.205129 6.391992 6.403910 6.380697 8.636322 5.747044 3.733274 3.115522 5.144665 5.465730 2.424789 6.221899 7.703018 7.364237 8.585305 7.637404 0.000000 8.034417 8.477793 9.945344 5.766627 4.877562 2.354231 9.386850 10.878772 2.432612 4.939904 4.936797 7.609096 9.912100 4.259566 4.634450 4.392036 6.089228 6.667416 3.712039 7.389273 8.976151 8.518214 9.806690 8.669435 1.487989 0.000000 8.181162 8.708928 10.164318 6.750336 5.533395 3.635254 10.379078 11.379215 2.926920 4.130962 4.725376 8.451965 10.658081 3.771335 5.604077 5.355673 7.122608 7.681550 4.878860 8.031298 9.849808 9.027485 10.381852 8.955812 2.476276 1.403701 0.000000 9.079252 9.304837 10.884172 6.310604 5.434918 2.709158 9.774430 11.679659 3.650648 4.726571 4.126967 8.155715 10.538745 3.770782 4.974728 4.991204 6.290722 7.049258 4.150017 8.096679 9.491355 9.310840 10.559638 9.575310 2.519470 1.402472 2.441604 0.000000 9.339590 9.722621 11.283763 8.033006 6.571434 4.763622 11.614833 12.601799 4.316740 2.736213 3.574821 9.678580 11.911423 2.493791 6.679420 6.613601 8.180186 8.881036 6.108694 9.242149 11.095060 10.228920 11.611713 10.090714 3.764958 2.420875 1.396184 2.816082 0.000000 10.138032 10.261861 11.938520 7.665954 6.488876 4.098240 11.076288 12.874793 4.837647 3.574545 2.732433 9.420363 11.804620 2.492790 6.159550 6.321089 7.465132 8.338606 5.541802 9.299415 10.777278 10.480839 11.771641 10.646291 3.792995 2.419429 2.815140 1.395862 2.448712 0.000000 10.238639 10.437776 12.106220 8.415127 6.977381 4.927558 11.914868 13.285540 5.084628 2.317503 2.316743 10.098062 12.422987 1.489996 6.901394 7.007713 8.313946 9.154487 6.365660 9.801357 11.500502 10.883154 12.239899 10.864975 4.257095 2.769574 2.409763 2.410363 1.401274 1.401679 0.000000 6.390966 6.130938 7.726308 3.276709 2.084871 2.505381 6.052649 8.101751 4.107396 8.233600 7.715745 4.401359 6.792834 7.401847 1.109008 2.233801 2.228891 3.350990 2.656287 4.514084 5.724391 5.816139 6.936886 6.400801 3.441073 4.058068 5.128119 4.143015 6.067581 5.259135 6.105178 0.000000 4.408751 5.114602 6.146718 2.070394 2.346111 2.850515 5.517524 6.658904 2.674951 8.995206 9.070640 3.562225 5.680904 8.420180 2.222240 1.116650 3.260800 3.080552 2.211115 3.282683 4.892030 4.405331 5.576933 4.868749 3.018404 4.332633 5.042472 5.206538 6.360245 6.491355 6.967391 2.941387 0.000000 6.837680 6.353665 7.647433 3.022713 3.326886 4.303354 4.261936 7.284299 5.960722 10.568288 9.847417 3.377536 5.533875 9.667356 2.199882 3.101582 1.106699 2.182523 3.697306 4.138460 4.284760 5.412626 6.107314 6.443112 5.481114 6.313638 7.469656 6.279108 8.445874 7.410791 8.402788 2.415237 4.075616 0.000000 5.543017 4.733844 6.138174 3.279973 2.524573 5.050508 4.062892 6.001004 6.223012 10.859881 10.405162 2.601171 4.604763 10.095591 2.202074 3.332554 1.106838 2.212321 4.490268 2.947057 3.653856 4.071396 4.876539 4.972860 5.935250 6.779450 7.707584 6.985226 8.701093 8.066680 8.845625 2.844829 3.931199 1.759903 0.000000 6.269970 6.296646 6.937141 2.038869 4.306227 5.112607 2.248006 5.984517 6.219273 12.077988 11.563175 2.140621 3.920291 11.246015 3.350461 3.201836 2.259173 1.121912 3.894110 3.423057 2.527423 4.542917 4.832989 5.882661 6.153562 7.365628 8.472263 7.632859 9.665215 8.936318 9.854026 4.084604 3.997816 2.418438 2.921978 0.000000 6.713436 7.561743 8.411468 2.692807 4.407625 2.108439 6.249969 8.500917 2.485705 8.930878 8.722259 5.025748 7.114429 8.205815 3.538840 2.192943 4.357398 4.000235 1.107557 5.307897 6.066054 6.491527 7.393814 7.187939 2.611445 4.011705 5.048859 4.623571 6.343245 6.008633 6.729380 3.733650 2.497202 4.648362 5.377008 4.367108 0.000000 7.382968 7.765001 8.841352 2.627680 4.169269 2.005558 5.776254 8.717904 3.710749 9.106164 8.501882 4.789012 7.049922 8.208173 2.880863 2.215344 3.389081 3.409606 1.105304 5.360673 5.801247 6.690991 7.533322 7.566087 3.255769 4.334938 5.627567 4.443571 6.749554 5.795902 6.801563 2.795700 3.145287 3.290598 4.476963 3.589271 1.813627 0.000000 4.944987 4.218795 6.105014 4.113506 0.979940 4.270501 6.258109 6.979044 4.955605 8.732064 8.609939 4.179775 6.234069 8.134191 2.011947 3.232923 2.814296 3.896969 4.357631 3.666853 5.556365 4.656000 5.952642 4.838808 4.642098 5.165856 5.762519 5.575425 6.640231 6.478637 6.946134 2.293911 3.299783 3.541826 2.605325 4.916281 5.238604 4.812238 0.000000 2.891538 2.894344 4.051419 2.823350 2.054022 5.003961 4.446457 4.570653 5.072405 10.635350 10.717484 2.133939 3.893300 10.105943 2.694918 2.799626 2.845448 2.690706 4.330086 1.113416 3.461747 2.173186 3.499410 2.734437 5.322824 6.409879 6.994493 7.152847 8.177417 8.313920 8.755896 3.747188 2.514988 3.951931 2.788642 3.765620 4.803756 4.910840 2.741642 0.000000 5.526082 5.514645 4.800975 5.368233 6.722774 8.944388 2.551828 2.478570 9.224485 15.434502 15.313634 3.349676 1.033492 14.808145 6.688825 6.543066 5.676422 4.599177 7.732547 3.814497 2.084604 3.377722 2.133677 4.638349 9.579714 10.878163 11.649010 11.482766 12.912624 12.762560 13.411407 7.723755 6.644069 6.292409 5.462460 4.542775 7.923497 7.832945 7.231160 4.926542 0.000000 7.561385 8.282639 9.603729 6.673224 5.509928 3.999953 10.292215 10.930032 2.643773 4.809737 5.699218 8.294639 10.374618 4.659179 5.747882 5.333231 7.275134 7.681715 5.024932 7.751657 9.676395 8.637223 9.995046 8.455355 2.669411 2.169545 1.096155 3.431041 2.167868 3.911193 3.410026 5.473581 4.804935 7.763065 7.833226 8.526341 5.047606 5.919026 5.833608 6.725479 11.364499 0.000000 9.199190 9.358754 10.911088 5.860465 5.330633 2.362514 9.182259 11.476711 3.928177 5.698168 4.803562 7.749789 10.155079 4.656767 4.605951 4.663614 5.755299 6.517877 3.685815 7.869694 9.017985 9.153329 10.318541 9.581652 2.739898 2.167014 3.429674 1.094509 3.910508 2.166367 3.409094 3.707872 5.104797 5.588029 6.520131 6.980233 4.265602 3.728120 5.498547 7.012662 11.059517 4.328141 0.000000 9.681375 10.110768 11.638737 8.869462 7.277553 5.749856 12.443401 13.124198 5.013867 2.427911 3.908088 10.431842 12.591493 2.700834 7.536441 7.453009 9.057170 9.734294 7.041270 9.886019 11.856247 10.781778 12.189774 10.507543 4.649517 3.423225 2.174404 3.913003 1.097058 3.437448 2.170091 6.990685 7.081447 9.391303 9.522015 10.565539 7.213934 7.747844 7.321291 8.805370 13.601944 2.514932 5.007473 0.000000 11.012099 11.014288 12.743181 8.276055 7.146209 4.757884 11.543340 13.586141 5.795271 3.903932 2.420488 10.006146 12.413568 2.696918 6.708415 6.990654 7.890312 8.846068 6.156971 9.981747 11.327086 11.202824 12.459447 11.437489 4.690424 3.421727 3.911543 2.174405 3.436164 1.096567 2.168880 5.716581 7.289984 7.692525 8.477385 9.363028 6.689071 6.235083 7.061294 9.029785 13.350351 5.007640 2.514855 4.332336 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3003618 0.0504309 0.0459854</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.8956 24.6779 -0.0203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-41.6416 16.2790 25.3626 -10.8956 24.6779 -0.0203</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.9380 108.0726 53.2603 -151.8433 -67.9290 -83.8877 9.0007 43.2273 34.6429 31.6445</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-27315.6517 -3296.5902 -1414.4049 -1187.3018 2971.0983 -766.7804 184.3827 1523.1890 213.2599 -4830.1791 -4319.9794 -757.2831 204.6824 570.3128 -326.9876</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="3.326702"
                                 z3="-1.689851">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
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                                 x3="3.532848"
                                 y3="3.097469"
                                 z3="-0.154073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
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                                 x3="5.694509"
                                 y3="3.252039"
                                 z3="0.515741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="O"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.678553"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.141244">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="O"
                                 id="a7"
                                 x3="5.217097"
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                           <atom elementType="O"
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                           </atom>
                           <atom elementType="O"
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                                 y3="-0.845219"
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                           <atom elementType="O"
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                                 x3="-8.743963"
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                                 z3="1.018342">
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                           <atom elementType="O"
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                                 x3="-8.02685"
                                 y3="-0.780986"
                                 z3="2.859979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.924199"
                                 y3="-0.982013"
                                 z3="-0.355203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.229707"
                                 y3="-0.835525"
                                 z3="-0.874428">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-7.855617"
                                 y3="-0.309576"
                                 z3="1.671386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
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                                 y3="-0.757491"
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                                 x3="0.422982"
                                 y3="-1.041895"
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                           <atom elementType="C"
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                                 x3="1.986105"
                                 y3="-1.658665"
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                                 id="a18"
                                 x3="2.695856"
                                 y3="-1.804512"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.546336"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="3.863023"
                                 y3="0.400071"
                                 z3="-0.325746">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.139945"
                                 y3="-1.679503"
                                 z3="-0.646128">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.966139"
                                 y3="1.194451"
                                 z3="-0.544565">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.273975"
                                 y3="0.594192"
                                 z3="-0.853498">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a24"
                                 x3="4.856454"
                                 y3="2.684251"
                                 z3="-0.476105">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.784404"
                                 y3="-1.22856"
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                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.081055"
                                 y3="-1.01166"
                                 z3="-0.227205">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.088078"
                                 y3="-0.275969"
                                 z3="-0.905495">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.320541"
                                 y3="-1.517557"
                                 z3="1.077034">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.330245"
                                 y3="-0.041157"
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.55941"
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.543142"
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                           <atom elementType="H"
                                 id="a32"
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                                 y3="-0.99507"
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                                 id="a36"
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                                 id="a39"
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                                 z3="1.935071">
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                                 id="a40"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.877715"
                                 y3="0.100557"
                                 z3="-1.911188">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.538777"
                                 y3="-2.088579"
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                                 id="a44"
                                 x3="-7.125079"
                                 y3="0.521649"
                                 z3="-0.784517">
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                           </atom>
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                                 id="a45"
                                 x3="-5.778367"
                                 y3="-1.666235"
                                 z3="2.707099">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C17H14F3N3O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.19240959999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14F3N3O8/c18-17(19,20)10-6-22(16(27)21-14(10)25)13-5-11(24)12(31-13)7-30-15(26)8-1-3-9(4-2-8)23(28)29/h1-4,6,11-13,21,24H,5,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,30,17,20,19,26,31,22,15,16,18,23,25,21,24,1,2,3,13,12,14,5,8,9,7,10,11,6,4/E:(1,2)(3,4)(18,19,20)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,14.3,15.3,16.3,25.1,26.1,27.1,28.1,29.1/rA:45FFFOOOO1O1O1O1O1NNNCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s5;s4s15;s15;s4s12s17;s6s16;s12;s7s12s13;s20;s8s13s22;s1s2s3s22;s6s9;s25;s26;s26;s27;s28;s14s29s30;s15;s16;s17;s17;s18;s19;s19;s5;s20;s13;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.891498 7.425314 2.866796 9.046138 8.996837 4.029673 6.224529 8.362104 2.187951 1.102030 3.336843 3.250948 2.187842 3.921183 5.337540 5.120402 6.272159 5.603898 3.038416 4.301286 5.139717 5.053811 6.424292 6.355444 6.919232 2.779150 0.000000 7.658380 6.282265 7.227430 3.012815 3.427549 3.965804 4.201777 7.357480 5.830121 10.841743 9.952619 3.392920 5.479382 9.798991 2.190661 2.915697 1.104178 2.179067 3.219836 4.202821 4.223515 5.485839 6.130098 6.541507 5.279693 6.224007 7.557822 6.102543 8.600279 7.346863 8.481960 2.417703 3.957322 0.000000 6.375892 4.908234 5.616542 3.307734 2.667555 5.029812 4.054211 6.109188 6.594798 11.547085 10.726662 2.658186 4.584913 10.553384 2.221185 3.371167 1.102018 2.218848 4.321760 3.066897 3.632501 4.193200 4.942348 5.121168 6.162452 7.084959 8.311750 7.034657 9.338501 8.216107 9.270613 2.788950 4.139095 1.781471 0.000000 6.661541 5.959948 6.708046 2.112621 4.247002 4.977190 2.214222 5.957833 6.142985 12.275416 11.699483 2.060989 3.809931 11.357467 3.343054 3.166094 2.222810 1.101510 3.645535 3.343670 2.424988 4.476844 4.748346 5.817286 6.053807 7.338616 8.524118 7.604394 9.764759 8.968771 9.934802 4.124270 4.077670 2.360818 2.860435 0.000000 8.192944 7.122897 8.835214 2.668878 4.537687 2.131308 6.035975 8.829992 2.420459 8.991636 8.876675 5.041048 7.148417 8.261772 3.521657 2.170806 4.112030 3.811131 1.102345 5.544726 5.984786 6.813541 7.631773 7.634245 2.573457 4.014815 4.980906 4.754850 6.316905 6.139067 6.779147 3.753237 2.500701 4.123880 5.195016 4.010943 0.000000 8.534088 7.269971 8.730262 2.745646 4.222157 2.063490 5.433063 8.745051 3.743986 9.326386 8.759017 4.653440 6.854030 8.394680 2.831843 2.206946 3.020770 3.188408 1.102118 5.387916 5.545932 6.747656 7.494133 7.714743 3.284510 4.429891 5.703292 4.634067 6.872254 6.009291 6.973186 2.842155 3.116170 2.638320 4.093417 3.238531 1.810729 0.000000 5.916768 3.817654 5.280661 3.972533 0.989689 4.668997 6.215513 6.901753 5.751513 9.954021 9.386984 4.093566 6.080055 9.098792 2.042406 3.283399 2.856869 3.816922 4.514258 3.578032 5.441499 4.557440 5.846664 4.743294 5.343230 5.996194 6.965696 6.069456 7.868029 7.082472 7.895920 2.354308 3.372496 3.682594 2.674269 4.834382 5.383064 4.859008 0.000000 3.758801 2.366336 3.769835 2.741944 2.110699 5.482903 4.465858 4.596973 5.997818 11.683785 11.411881 2.103695 3.820581 10.936654 2.837828 3.116532 2.937726 2.636498 4.630413 1.097072 3.419031 2.167821 3.487260 2.742034 6.079804 7.197208 8.080790 7.659866 9.249604 8.882532 9.584713 3.873171 3.136209 4.033831 2.929598 3.674751 5.103591 5.020930 2.673854 0.000000 5.053755 5.753090 5.035913 5.405612 6.688564 9.050753 2.535232 2.515209 9.706143 16.085887 15.657966 3.290959 1.025806 15.256568 6.694650 6.719676 5.624851 4.539920 7.723700 3.751389 2.059304 3.341775 2.091145 4.625837 9.902348 11.234336 12.249268 11.641840 13.529598 12.979630 13.839967 7.700029 7.165507 6.204616 5.407539 4.424924 7.907506 7.583838 7.065388 4.846085 0.000000 10.572287 9.099808 11.295740 6.796308 6.649572 4.043557 10.612908 12.307100 2.542190 4.857654 5.784306 9.003707 11.194907 4.676639 6.360495 5.589137 7.735514 7.998807 5.044432 8.888410 10.252926 9.998287 11.212608 10.172954 2.664289 2.169676 1.094277 3.443575 2.182158 3.933609 3.425158 6.020237 5.004516 7.885492 8.574724 8.569058 4.882436 5.923550 7.202057 7.996026 12.104471 0.000000 10.779360 8.939916 10.719881 5.984971 5.413775 2.409940 9.083156 11.684297 4.017730 5.779615 4.845825 7.789674 10.150605 4.669870 4.542319 4.622721 5.555378 6.485806 3.810395 8.038980 8.969880 9.361651 10.460701 9.874297 2.767538 2.175415 3.446872 1.092573 3.935732 2.176104 3.422241 3.609158 4.862635 5.227280 6.260503 6.892383 4.481017 3.967174 5.608205 7.244395 11.012620 4.335647 0.000000 12.660844 10.982882 13.171466 9.054189 8.393374 5.841339 12.817413 14.496148 4.975411 2.428486 3.973965 11.159384 13.423871 2.693711 8.161250 7.711680 9.574707 10.110672 7.127350 10.998346 12.461742 12.112299 13.399428 12.179044 4.682713 3.453653 2.190937 3.935628 1.092780 3.453946 2.170993 7.567535 7.207555 9.623280 10.308550 10.699195 7.153678 7.853208 8.721009 10.029858 14.361490 2.548990 5.028151 0.000000 12.826583 10.843334 12.673530 8.454594 7.445183 4.849111 11.574986 13.963335 5.862158 3.968400 2.421304 10.197335 12.558315 2.688530 6.832337 7.035337 7.910871 8.954004 6.307416 10.316209 11.421639 11.584527 12.768960 11.923043 4.736190 3.452460 3.931943 2.191911 3.452728 1.092805 2.169046 5.828062 7.102412 7.592333 8.474099 9.402602 6.879235 6.498797 7.451988 9.433860 13.446196 5.026063 2.540992 4.334957 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3237359 0.0438841 0.0411790</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= 307 309 309 309 309 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 23005 NPrTT= 120988 LenC2= 16112 LenP2D= 49336.</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= 338 RedAO= T EigKep= 6.17D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 299 300 300 301 303 MxSgAt= 45 MxSgA2= 45.</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">-1719.01073142464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.07505302199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064321597350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.47485090943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.600202112557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.19272287733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.717871967900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.51162581453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318902937200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.44535366995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.066272144583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.65344932283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208095652879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.70821349951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054764176680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.70811704368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096455827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71266082228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004543778601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71335233908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000691516803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71342873971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076400625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71344436025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015620541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71350147733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057117076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71344358318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057894148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71351528615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071702969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71351596810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000681949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71351683211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000864017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71351708464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71351716159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71351716630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71351716659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71351716663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71351716672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</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">-1719.71351717</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.714392986443e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.014779172732e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.658242685280e+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=      365428 IEndB=      365428 NGot=   402653184 MDV=   402418979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418979 LenY=   402304294</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">-7.76102107e-01 -2.14573763e+00 1.57985785e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">9 9 9 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055055617 -0.000595838 -0.053421367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026550646 0.015663496 0.070958916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055093015 0.030392650 -0.016596602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289438 -0.008602643 -0.013430427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002579294 0.026847711 -0.002548820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011826599 -0.008248466 0.015182042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017441780 -0.063476030 0.005653679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058721309 0.047882302 -0.021630799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015900162 0.034994900 -0.061171521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047050438 0.079852082 -0.029313349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027683536 -0.062143327 0.069013359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013004359 0.004492327 -0.000369549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019575242 -0.000354451 0.003399378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062567665 -0.014915073 -0.033191553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005006889 -0.004402492 -0.002745403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006483891 -0.004272384 -0.006018430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000856554 -0.012655504 0.014397148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019224006 -0.003984566 -0.004146571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000354381 -0.005585228 -0.004170219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009342399 -0.010128454 0.003105113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014776212 0.049548471 -0.002268547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007584148 0.003731324 -0.002937774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031775697 -0.055200812 0.016745950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012131109 -0.031086562 0.000137175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017652915 -0.025517149 0.050020170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008643800 0.001920318 -0.009306961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000237849 0.006939979 -0.007066931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003318109 -0.009111941 0.005742474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008590413 0.011938503 -0.003059951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006272009 -0.007734157 0.010201440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005805011 -0.001348881 -0.002987888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002331533 -0.003744718 -0.003517561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006373089 -0.005069708 0.009177989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000829081 -0.000948935 -0.003911684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001031088 -0.000351123 -0.003801797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002721750 0.016638518 0.005782172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002446434 0.001101918 0.002218725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007004509 0.002672124 -0.002373206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044846 0.004159583 0.006656737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010134386 -0.002509484 0.000237025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006820616 0.003396272 0.001366294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000592440 -0.001584706 0.000695317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000559042 0.001629945 -0.000885090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000405026 -0.002344176 0.001717103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350338 0.002114384 -0.001536207</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079852082</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023182720</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">-1719.77238251169</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77239910866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016596972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77239880503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000303632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77239923322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000428197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77239925653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77239926834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77239927619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77239927639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77239927642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1719.77239928</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.712381972568e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.988734325292e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.579847222141e+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=      365428 IEndB=      365428 NGot=   402653184 MDV=   402418979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418979 LenY=   402304294</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="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="338">-24.309961 -24.302373 -24.302178 -18.847083 -18.821046 -18.820906 -18.813346 -18.811493 -18.798965 -18.783443 -18.771427 -14.231306 -14.103285 -14.080333 -10.161981 -10.079590 -10.068763 -10.048287 -10.034366 -10.007492 -10.003768 -10.003508 -9.996215 -9.993629 -9.976070 -9.967073 -9.963716 -9.962818 -9.962689 -9.960440 -9.957119 -1.190319 -1.130588 -1.115157 -1.110303 -1.046571 -1.023095 -0.999331 -0.985199 -0.975689 -0.974125 -0.970047 -0.929680 -0.881575 -0.844965 -0.787533 -0.777640 -0.761928 -0.744795 -0.733210 -0.698547 -0.679916 -0.666823 -0.646907 -0.634123 -0.605676 -0.598795 -0.591909 -0.573980 -0.557113 -0.547353 -0.544136 -0.523451 -0.520426 -0.517657 -0.509801 -0.504291 -0.496127 -0.492444 -0.489004 -0.480079 -0.475480 -0.465290 -0.457273 -0.448344 -0.445712 -0.443929 -0.438279 -0.430139 -0.428756 -0.424775 -0.412050 -0.409588 -0.398586 -0.396474 -0.392253 -0.388522 -0.386803 -0.383045 -0.379799 -0.372509 -0.365362 -0.362296 -0.360817 -0.357212 -0.353555 -0.348306 -0.343683 -0.341979 -0.333988 -0.314573 -0.304022 -0.290185 -0.285578 -0.280066 -0.277630 -0.276228 -0.275645 -0.272055 -0.269221 -0.258292 -0.257094 -0.247300 -0.239111 -0.164319 -0.111798 -0.109915 -0.089609 -0.073439 -0.030716 -0.015531 -0.004078 0.003192 0.013687 0.025911 0.032909 0.037056 0.044927 0.051483 0.057908 0.061804 0.064975 0.078995 0.080343 0.082493 0.091122 0.096080 0.098527 0.100411 0.103092 0.115360 0.117981 0.120475 0.129131 0.132184 0.135742 0.138220 0.143089 0.153575 0.155828 0.163559 0.166360 0.175459 0.184935 0.188447 0.191947 0.199210 0.205835 0.212968 0.216437 0.221507 0.224370 0.233215 0.243708 0.247003 0.252643 0.253708 0.259394 0.264179 0.270195 0.277613 0.279780 0.284470 0.290765 0.291740 0.294623 0.297238 0.297920 0.310608 0.311469 0.312562 0.317593 0.319495 0.324499 0.328115 0.337683 0.342556 0.347565 0.353576 0.355148 0.364673 0.373055 0.378939 0.384045 0.385368 0.388809 0.392265 0.396709 0.405337 0.410800 0.418509 0.436526 0.443841 0.444566 0.450858 0.453401 0.469032 0.472024 0.480967 0.484592 0.493108 0.498321 0.501066 0.508794 0.523915 0.524677 0.539516 0.544287 0.550391 0.573833 0.575567 0.587859 0.603741 0.612835 0.618513 0.643207 0.651904 0.654410 0.660030 0.668403 0.685393 0.693234 0.709882 0.714369 0.728843 0.732329 0.737443 0.745302 0.760559 0.763900 0.780089 0.781005 0.783719 0.796400 0.802123 0.809156 0.811732 0.823338 0.831321 0.836984 0.846028 0.856300 0.866927 0.868456 0.880454 0.881945 0.893590 0.912145 0.913743 0.922590 0.928682 0.938015 0.957410 0.959912 0.964527 0.988608 1.001145 1.005101 1.016683 1.024396 1.044210 1.046178 1.054174 1.061676 1.080257 1.091527 1.092905 1.101426 1.119455 1.140580 1.148152 1.169468 1.189391 1.207569 1.210312 1.229701 1.249542 1.262386 1.303810 1.317054 1.330017 1.358372 1.368986 1.421961 1.428635 1.496114 1.524620 1.642122 1.670773 1.686942 1.719401 1.724325 1.737631 1.769749 1.783607 1.863423 2.186691 22.209678 22.223936 22.354840 22.392452 22.426491 22.439234 22.486004 22.523878 22.529479 22.534312 22.535254 22.584645 22.607404 22.611634 22.673039 22.701912 22.725207 31.320705 31.426083 31.451222 41.428163 41.472208 41.480566 41.510224 41.513634 41.522416 41.533614 41.536733 52.903179 52.932440 53.060689</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="338">37.166709 37.166717 37.166851 29.115697 29.116659 29.116791 29.116973 29.118026 29.116748 29.117302 29.116940 22.046776 22.044356 22.043485 15.965612 15.958500 15.956001 15.956627 15.959965 15.959558 15.953564 15.954809 15.957494 15.957455 15.953540 15.951629 15.954047 15.954046 15.954337 15.954269 15.955526 3.291170 2.500790 3.872254 3.875463 2.477353 2.230099 2.336879 2.562365 2.820138 2.591843 2.806079 2.258055 2.202479 1.576569 1.830758 1.795865 1.772143 1.701645 1.651090 1.865671 1.990778 1.905096 1.992677 1.808748 1.543803 1.870616 2.194319 1.804347 1.672784 1.572275 1.678257 1.685191 1.739487 2.695713 2.413386 1.845011 1.665606 1.607447 1.708747 1.767876 1.855355 1.533160 1.612999 1.851441 1.659576 1.640015 1.571746 1.985632 1.273969 1.651907 1.389280 1.921684 1.756502 1.947264 2.744330 2.761391 2.001013 2.248716 1.983892 1.310862 1.848528 3.190079 2.497148 1.494457 3.001005 2.265570 3.506329 2.014424 2.034382 2.122192 2.305987 2.182772 1.478653 1.516881 2.265094 2.377231 2.307412 2.181822 2.460064 2.584083 2.216024 2.154581 2.477651 2.342089 2.218541 1.900509 1.425296 2.324346 2.081550 2.109104 1.945021 2.438234 3.051104 1.875377 2.423098 2.352506 3.523855 2.048536 1.656246 1.726024 1.893842 1.703622 2.021902 1.729305 1.968080 2.176014 1.822461 2.228631 2.318650 1.990812 1.666925 1.580276 1.885373 1.826533 2.637967 1.912028 1.864723 1.813441 1.525795 1.705253 1.963817 1.804737 2.103792 1.779187 2.011857 1.566686 1.984406 1.720479 1.817046 1.709793 1.664852 1.738817 1.801280 1.662580 2.274741 1.990980 1.866321 1.624049 1.896956 2.028493 1.584355 1.565842 1.529971 1.729211 1.629530 1.678865 2.185432 1.984696 1.931604 1.929227 1.810599 1.734001 2.025245 2.025118 2.029036 1.671069 1.709466 1.964596 2.313071 1.958339 1.824165 2.350487 1.958962 2.243730 1.969733 1.826027 1.925330 2.049556 1.892128 2.358935 2.097114 2.726534 1.875101 2.152274 1.675787 2.226213 2.160993 2.251538 2.255709 2.152414 2.329174 2.787562 2.394169 2.272175 2.633425 2.259940 1.991369 2.332647 2.842062 2.791001 2.584208 2.260852 2.362787 2.061587 2.339408 2.479803 2.379296 2.527806 2.508474 2.616579 2.584021 2.515642 2.482367 2.456485 2.579948 2.642021 2.796930 2.914687 2.735209 3.049213 2.761686 2.955693 2.713389 2.602134 2.753749 2.491665 2.872862 2.804785 2.947276 2.810415 2.715487 2.784125 2.776980 2.825302 2.841237 3.041560 2.904410 2.909348 3.061623 2.939607 2.944921 3.338690 2.988019 2.989007 2.940688 2.956284 3.020392 2.900346 2.935343 3.067477 3.061840 2.977177 3.032247 2.891943 2.899253 3.264922 3.128080 3.008339 2.897346 2.808732 3.235548 2.817305 3.122874 3.025801 2.800300 3.278600 3.072707 3.111102 2.985623 3.241023 3.896240 3.699211 3.365247 3.016556 3.525672 4.833141 5.137290 5.040061 5.096346 5.122565 5.303792 5.241171 5.185317 6.304294 6.339642 6.484763 57.407210 57.405790 57.396886 57.413322 57.393686 57.409738 57.406956 57.406705 57.394066 57.401191 57.402695 57.391607 57.381150 57.382593 57.398508 57.405169 57.382493 80.066881 80.074898 80.074198 105.851755 105.848723 105.848119 105.844241 105.842810 105.840489 105.838649 105.842734 135.442326 135.437250 135.431668</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.712381972568D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT22085.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 17:40:42 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">F F F O O O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.138755 -0.145054 -0.110158 -0.229518 -0.456470 -0.281104 -0.220053 -0.169308 -0.187785 -0.173225 -0.176223 -0.191582 -0.439701 0.042117 -0.149787 -0.068721 -0.509017 -0.079176 -0.396653 -0.098073 0.232166 -0.030076 0.141914 0.272660 0.198985 0.253174 -0.338972 -0.312402 -0.353834 -0.351878 0.355344 0.268589 0.309335 0.254945 0.264911 0.293428 0.264454 0.241917 0.361545 0.343971 0.366242 0.280263 0.281026 0.291627 0.288912</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-18.82091 -18.81335 -18.81149 -18.79897 -18.78344 -18.77143 -14.23131 -14.10328 -14.08033 -10.16198 -10.07959 -10.06876 -10.04829 -10.03437 -10.00749 -10.00377 -10.00351 -9.99621 -9.99363 -9.97607 -9.96707 -9.96372 -9.96282 -9.96269 -9.96044 -9.95712 -1.19032 -1.13059 -1.11516 -1.11030 -1.04657 -1.02309 -0.99933 -0.98520 -0.97569 -0.97413 -0.97005 -0.92968 -0.88157 -0.84497 -0.78753 -0.77764 -0.76193 -0.74480 -0.73321 -0.69855 -0.67992 -0.66682 -0.64691 -0.63412 -0.60568 -0.59879 -0.59191 -0.57398 -0.55711 -0.54735 -0.54414 -0.52345 -0.52043 -0.51766 -0.50980 -0.50429 -0.49613 -0.49244 -0.48900 -0.48008 -0.47548 -0.46529 -0.45727 -0.44834 -0.44571 -0.44393 -0.43828 -0.43014 -0.42876 -0.42477 -0.41205 -0.40959 -0.39859 -0.39647 -0.39225 -0.38852 -0.38680 -0.38305 -0.37980 -0.37251 -0.36536 -0.36230 -0.36082 -0.35721 -0.35356 -0.34831 -0.34368 -0.34198 -0.33399 -0.31457 -0.30402 -0.29018 -0.28558 -0.28007 -0.27763 -0.27623 -0.27564 -0.27205 -0.26922 -0.25829 -0.25709 -0.24730 -0.23911</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.16432 -0.11180 -0.10991 -0.08961 -0.07344 -0.03072 -0.01553 -0.00408 0.00319 0.01369 0.02591 0.03291 0.03706 0.04493 0.05148 0.05791 0.06180 0.06497 0.07899 0.08034 0.08249 0.09112 0.09608 0.09853 0.10041 0.10309 0.11536 0.11798 0.12048 0.12913 0.13218 0.13574 0.13822 0.14309 0.15357 0.15583 0.16356 0.16636 0.17546 0.18494 0.18845 0.19195 0.19921 0.20584 0.21297 0.21644 0.22151 0.22437 0.23321 0.24371 0.24700 0.25264 0.25371 0.25939 0.26418 0.27019 0.27761 0.27978 0.28447 0.29076 0.29174 0.29462 0.29724 0.29792 0.31061 0.31147 0.31256 0.31759 0.31950 0.32450 0.32812 0.33768 0.34256 0.34756 0.35358 0.35515 0.36467 0.37306 0.37894 0.38405 0.38537 0.38881 0.39227 0.39671 0.40534 0.41080 0.41851 0.43653 0.44384 0.44457 0.45086 0.45340 0.46903 0.47202 0.48097 0.48459 0.49311 0.49832 0.50107 0.50879 0.52392 0.52468 0.53952 0.54429 0.55039 0.57383 0.57557 0.58786 0.60374 0.61284 0.61851 0.64321 0.65190 0.65441 0.66003 0.66840 0.68539 0.69323 0.70988 0.71437 0.72884 0.73233 0.73744 0.74530 0.76056 0.76390 0.78009 0.78101 0.78372 0.79640 0.80212 0.80916 0.81173 0.82334 0.83132 0.83698 0.84603 0.85630 0.86693 0.86846 0.88045 0.88194 0.89359 0.91214 0.91374 0.92259 0.92868 0.93801 0.95741 0.95991 0.96453 0.98861 1.00115 1.00510 1.01668 1.02440 1.04421 1.04618 1.05417 1.06168 1.08026 1.09153 1.09290 1.10143 1.11945 1.14058 1.14815 1.16947 1.18939 1.20757 1.21031 1.22970 1.24954 1.26239 1.30381 1.31705 1.33002 1.35837 1.36899 1.42196 1.42863 1.49611 1.52462 1.64212 1.67077 1.68694 1.71940 1.72433 1.73763 1.76975 1.78361 1.86342 2.18669 22.20968 22.22394 22.35484 22.39245 22.42649 22.43923 22.48600 22.52388 22.52948 22.53431 22.53525 22.58465 22.60740 22.61163 22.67304 22.70191 22.72521 31.32071 31.42608 31.45122 41.42816 41.47221 41.48057 41.51022 41.51363 41.52242 41.53361 41.53673 52.90318 52.93244 53.06069</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               delimiter="|"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.41202623e-01 -2.10615508e+00 1.52654446e+00</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.094E-9</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-39.080733,15.451126,23.629607,-12.9415964,19.7806374,-1.094245</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14F3N3O8)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8412026 -2.1061551 1.5265445</array>
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                        id="a13"
                        x3="6.22970705"
                        y3="-0.83552478"
                        z3="-0.87442831"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-7.85561703"
                        y3="-0.30957608"
                        z3="1.67138623"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.75309629"
                        y3="-0.75749087"
                        z3="0.9196449"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.42298219"
                        y3="-1.04189543"
                        z3="-0.55624681"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.98610511"
                        y3="-1.65866455"
                        z3="1.19224207"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.69585571"
                        y3="-1.80451178"
                        z3="-0.18125997"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.54633644"
                        y3="-2.22044841"
                        z3="-0.77172263"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.86302263"
                        y3="0.40007051"
                        z3="-0.32574609"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.13994456"
                        y3="-1.67950335"
                        z3="-0.64612803"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.96613941"
                        y3="1.19445105"
                        z3="-0.54456547"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.27397535"
                        y3="0.59419194"
                        z3="-0.85349796"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.85645446"
                        y3="2.68425065"
                        z3="-0.47610512"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.78440409"
                        y3="-1.22855971"
                        z3="-0.93654269"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.08105452"
                        y3="-1.01165977"
                        z3="-0.22720487"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.08807784"
                        y3="-0.27596906"
                        z3="-0.90549503"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.32054106"
                        y3="-1.51755659"
                        z3="1.0770344"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.33024505"
                        y3="-0.04115709"
                        z3="-0.28887828"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.55940982"
                        y3="-1.28997557"
                        z3="1.70474747"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.54314244"
                        y3="-0.55365531"
                        z3="1.00943965"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.09926344"
                        y3="-0.9950698"
                        z3="1.58298674"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.04749088"
                        y3="-0.13391894"
                        z3="-1.05530004"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.65744658"
                        y3="-2.65548003"
                        z3="1.53509972"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.65244588"
                        y3="-1.24155264"
                        z3="1.96454523"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.02539928"
                        y3="-2.83652024"
                        z3="-0.38046529"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.67869607"
                        y3="-2.39002908"
                        z3="-1.85287328"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.19709178"
                        y3="-3.14150708"
                        z3="-0.27741198"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.14891432"
                        y3="0.96983621"
                        z3="1.93507109"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.87682862"
                        y3="0.82452099"
                        z3="-0.10028863"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.11650808"
                        y3="-1.30546195"
                        z3="-1.08660904"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.87771518"
                        y3="0.10055735"
                        z3="-1.91118811"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.53877722"
                        y3="-2.08857934"
                        z3="1.58348791"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.12507879"
                        y3="0.52164907"
                        z3="-0.78451682"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.77836715"
                        y3="-1.66623519"
                        z3="2.70709904"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.19240959999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14F3N3O8/c18-17(19,20)10-6-22(16(27)21-14(10)25)13-5-11(24)12(31-13)7-30-15(26)8-1-3-9(4-2-8)23(28)29/h1-4,6,11-13,21,24H,5,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,30,17,20,19,26,31,22,15,16,18,23,25,21,24,1,2,3,13,12,14,5,8,9,7,10,11,6,4/E:(1,2)(3,4)(18,19,20)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,14.3,15.3,16.3,25.1,26.1,27.1,28.1,29.1/rA:45FFFOOOO1O1O1O1O1NNNCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s5;s4s15;s15;s4s12s17;s6s16;s12;s7s12s13;s20;s8s13s22;s1s2s3s22;s6s9;s25;s26;s26;s27;s28;s14s29s30;s15;s16;s17;s17;s18;s19;s19;s5;s20;s13;s27;s28;s29;s30;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265079</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14F3N3O8)]</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="5.18788"
                        y3="3.3267"
                        z3="-1.68985"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.53285"
                        y3="3.09747"
                        z3="-0.15407"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.69451"
                        y3="3.25204"
                        z3="0.51574"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.71297"
                        y3="-1.39982"
                        z3="-1.20302"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.07664"
                        y3="0.67855"
                        z3="0.99198"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.86295"
                        y3="-1.93139"
                        z3="-0.14124"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.2171"
                        y3="-2.93462"
                        z3="-0.67983"/>
                  <atom elementType="O"
                        id="a8"
                        x3="7.3522"
                        y3="1.19868"
                        z3="-1.08173"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.52559"
                        y3="-0.84522"
                        z3="-2.10021"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-8.74396"
                        y3="0.35899"
                        z3="1.01834"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-8.02685"
                        y3="-0.78099"
                        z3="2.85998"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.9242"
                        y3="-0.98201"
                        z3="-0.3552"/>
                  <atom elementType="N"
                        id="a13"
                        x3="6.22971"
                        y3="-0.83553"
                        z3="-0.87443"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-7.85562"
                        y3="-0.30958"
                        z3="1.67139"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.7531"
                        y3="-0.75749"
                        z3="0.91965"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.42298"
                        y3="-1.0419"
                        z3="-0.55625"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.98611"
                        y3="-1.65867"
                        z3="1.19224"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.69586"
                        y3="-1.80451"
                        z3="-0.18126"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.54634"
                        y3="-2.22045"
                        z3="-0.77172"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.86302"
                        y3="0.40007"
                        z3="-0.32575"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.13994"
                        y3="-1.6795"
                        z3="-0.64613"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.96614"
                        y3="1.19445"
                        z3="-0.54457"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.27398"
                        y3="0.59419"
                        z3="-0.8535"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.85645"
                        y3="2.68425"
                        z3="-0.47611"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.7844"
                        y3="-1.22856"
                        z3="-0.93654"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.08106"
                        y3="-1.01166"
                        z3="-0.22721"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.08808"
                        y3="-0.27597"
                        z3="-0.9055"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.32054"
                        y3="-1.51756"
                        z3="1.07703"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.33024"
                        y3="-0.04116"
                        z3="-0.28888"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.55941"
                        y3="-1.28998"
                        z3="1.70475"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.54314"
                        y3="-0.55366"
                        z3="1.00944"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.09926"
                        y3="-0.99507"
                        z3="1.58299"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.04749"
                        y3="-0.13392"
                        z3="-1.0553"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.65745"
                        y3="-2.65548"
                        z3="1.5351"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.65245"
                        y3="-1.24155"
                        z3="1.96455"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.0254"
                        y3="-2.83652"
                        z3="-0.38047"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.6787"
                        y3="-2.39003"
                        z3="-1.85287"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.19709"
                        y3="-3.14151"
                        z3="-0.27741"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.14891"
                        y3="0.96984"
                        z3="1.93507"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.87683"
                        y3="0.82452"
                        z3="-0.10029"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.11651"
                        y3="-1.30546"
                        z3="-1.08661"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.87772"
                        y3="0.10056"
                        z3="-1.91119"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.53878"
                        y3="-2.08858"
                        z3="1.58349"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.12508"
                        y3="0.52165"
                        z3="-0.78452"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.77837"
                        y3="-1.66624"
                        z3="2.7071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
               </bondArray>
               <formula concise="C17H14F3N3O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.19240959999973</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/C17H14F3N3O8/c18-17(19,20)10-6-22(16(27)21-14(10)25)13-5-11(24)12(31-13)7-30-15(26)8-1-3-9(4-2-8)23(28)29/h1-4,6,11-13,21,24H,5,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,30,17,20,19,26,31,22,15,16,18,23,25,21,24,1,2,3,13,12,14,5,8,9,7,10,11,6,4/E:(1,2)(3,4)(18,19,20)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,14.3,15.3,16.3,25.1,26.1,27.1,28.1,29.1/rA:45FFFOOOO1O1O1O1O1NNNCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s5;s4s15;s15;s4s12s17;s6s16;s12;s7s12s13;s20;s8s13s22;s1s2s3s22;s6s9;s25;s26;s26;s27;s28;s14s29s30;s15;s16;s17;s17;s18;s19;s19;s5;s20;s13;s27;s28;s29;s30;/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-30766.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=000265079-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">000265079</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">19 19 19 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">1 1 1 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000242 0.000054 0.079248 0.025816</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">-9.992604e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2976.7326997295</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">800</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="5.187882"
                                 y3="3.326702"
                                 z3="-1.689851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.532848"
                                 y3="3.097469"
                                 z3="-0.154073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.694509"
                                 y3="3.252039"
                                 z3="0.515741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.712973"
                                 y3="-1.399818"
                                 z3="-1.203017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.076638"
                                 y3="0.678553"
                                 z3="0.991983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.862948"
                                 y3="-1.931394"
                                 z3="-0.141244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.217097"
                                 y3="-2.934624"
                                 z3="-0.679826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="7.3522"
                                 y3="1.198675"
                                 z3="-1.081726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.525587"
                                 y3="-0.845219"
                                 z3="-2.100213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-8.743963"
                                 y3="0.358992"
                                 z3="1.018342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-8.02685"
                                 y3="-0.780986"
                                 z3="2.859979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.924199"
                                 y3="-0.982013"
                                 z3="-0.355203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.229707"
                                 y3="-0.835525"
                                 z3="-0.874428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-7.855617"
                                 y3="-0.309576"
                                 z3="1.671386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.753096"
                                 y3="-0.757491"
                                 z3="0.919645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.422982"
                                 y3="-1.041895"
                                 z3="-0.556247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.986105"
                                 y3="-1.658665"
                                 z3="1.192242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.695856"
                                 y3="-1.804512"
                                 z3="-0.18126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.546336"
                                 y3="-2.220448"
                                 z3="-0.771723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.863023"
                                 y3="0.400071"
                                 z3="-0.325746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.139945"
                                 y3="-1.679503"
                                 z3="-0.646128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.966139"
                                 y3="1.194451"
                                 z3="-0.544565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.273975"
                                 y3="0.594192"
                                 z3="-0.853498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.856454"
                                 y3="2.684251"
                                 z3="-0.476105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.784404"
                                 y3="-1.22856"
                                 z3="-0.936543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.081055"
                                 y3="-1.01166"
                                 z3="-0.227205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.088078"
                                 y3="-0.275969"
                                 z3="-0.905495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.320541"
                                 y3="-1.517557"
                                 z3="1.077034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.330245"
                                 y3="-0.041157"
                                 z3="-0.288878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.55941"
                                 y3="-1.289976"
                                 z3="1.704747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.543142"
                                 y3="-0.553655"
                                 z3="1.00944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.099263"
                                 y3="-0.99507"
                                 z3="1.582987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.047491"
                                 y3="-0.133919"
                                 z3="-1.0553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.657447"
                                 y3="-2.65548"
                                 z3="1.5351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.652446"
                                 y3="-1.241553"
                                 z3="1.964545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.025399"
                                 y3="-2.83652"
                                 z3="-0.380465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.678696"
                                 y3="-2.390029"
                                 z3="-1.852873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.197092"
                                 y3="-3.141507"
                                 z3="-0.277412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.148914"
                                 y3="0.969836"
                                 z3="1.935071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.876829"
                                 y3="0.824521"
                                 z3="-0.100289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.116508"
                                 y3="-1.305462"
                                 z3="-1.086609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.877715"
                                 y3="0.100557"
                                 z3="-1.911188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.538777"
                                 y3="-2.088579"
                                 z3="1.583488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.125079"
                                 y3="0.521649"
                                 z3="-0.784517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.778367"
                                 y3="-1.666235"
                                 z3="2.707099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C17H14F3N3O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.19240959999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14F3N3O8/c18-17(19,20)10-6-22(16(27)21-14(10)25)13-5-11(24)12(31-13)7-30-15(26)8-1-3-9(4-2-8)23(28)29/h1-4,6,11-13,21,24H,5,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,30,17,20,19,26,31,22,15,16,18,23,25,21,24,1,2,3,13,12,14,5,8,9,7,10,11,6,4/E:(1,2)(3,4)(18,19,20)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,14.3,15.3,16.3,25.1,26.1,27.1,28.1,29.1/rA:45FFFOOOO1O1O1O1O1NNNCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s5;s4s15;s15;s4s12s17;s6s16;s12;s7s12s13;s20;s8s13s22;s1s2s3s22;s6s9;s25;s26;s26;s27;s28;s14s29s30;s15;s16;s17;s17;s18;s19;s19;s5;s20;s13;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.269427 0.000000 2.264262 2.268330 0.000000 5.886594 4.963650 6.359759 0.000000 5.577388 3.632846 5.307953 3.089106 0.000000 8.930843 7.375923 9.187751 3.767910 4.091111 0.000000 6.342335 6.284843 6.319185 3.861119 5.743988 7.171024 0.000000 3.095575 4.365021 3.084825 6.210295 6.629742 9.777566 4.669513 0.000000 8.779005 7.485779 9.549907 4.367829 4.985938 2.335899 8.144462 10.138318 0.000000 14.499583 12.633048 14.734036 10.833991 9.825834 7.344309 14.444476 16.254286 7.060008 0.000000 14.567196 12.559998 14.492634 10.571426 9.407080 6.951580 13.876978 15.999102 7.407532 2.281541 0.000000 4.684357 4.103143 4.671160 2.404760 3.561038 5.868405 2.364245 4.127278 6.683077 12.812777 12.377616 0.000000 4.367430 4.822904 4.350539 4.563692 5.685951 8.199363 2.338689 2.332581 8.840691 15.140021 14.737645 2.367788 0.000000 13.951821 12.026529 14.057970 10.050310 9.012390 6.467457 13.539384 15.528430 6.551419 1.289422 1.290078 11.971771 14.323203 0.000000 6.569431 4.872433 6.376287 2.416535 1.473816 3.057322 5.217808 7.168001 4.458363 9.562971 8.991824 3.425134 5.763511 8.653074 0.000000 6.563076 5.193009 6.883024 1.486774 2.405041 2.487752 5.155699 7.301393 3.334152 9.406099 9.118023 3.507496 5.819096 8.604292 1.538869 0.000000 6.588757 5.179362 6.190713 2.424638 2.515914 4.082619 3.946140 6.490786 5.644229 10.919503 10.188765 2.570730 4.791330 9.945306 1.551365 2.425072 0.000000 5.900457 4.972998 5.920003 1.474389 3.188099 4.560745 2.807557 5.613511 5.645006 11.704241 11.192549 1.488485 3.729279 10.816687 2.466285 2.426552 1.552909 0.000000 8.030883 6.730637 8.399632 2.442115 3.761504 1.488127 5.808240 8.612397 2.752013 8.778322 8.439159 4.657563 6.916886 7.940139 2.586405 1.541102 3.253616 3.321665 0.000000 3.490158 2.722948 3.492301 2.938013 3.094819 6.185185 3.616501 3.658364 6.746393 12.678500 12.365792 1.383751 2.725609 11.908764 3.544375 3.737148 3.172618 2.498668 5.148637 0.000000 5.114073 5.064024 5.096821 3.483172 4.975369 7.025587 1.257941 3.656190 7.846705 14.131130 13.655204 1.431492 1.397140 13.271481 4.748283 4.760710 3.650581 2.491044 5.713334 2.461260 0.000000 2.430503 2.414184 2.426611 4.212705 4.213710 7.521303 4.138905 2.445781 7.918728 13.824166 13.576120 2.420432 2.413756 13.098472 4.868647 5.063759 4.476312 3.778883 6.488491 1.376876 2.880996 0.000000 3.057073 3.777482 3.045447 4.990088 5.515907 8.549585 3.687776 1.257003 9.003249 15.135969 14.838956 2.873007 1.430555 14.381836 5.954090 6.082702 5.257970 4.359888 7.378721 2.475660 2.549258 1.471797 0.000000 1.412716 1.423512 1.417208 5.204757 4.523839 8.158840 5.634121 2.966894 8.342027 13.878456 13.751976 3.784866 3.799119 13.235236 5.534551 5.791913 5.466553 4.990402 7.302986 2.495394 4.376257 1.495400 2.553456 0.000000 9.212775 7.696393 9.699323 4.508518 4.718468 1.405545 8.185388 10.424168 1.252224 6.469794 6.488231 6.738256 9.022889 5.776074 4.022592 3.235242 5.241610 5.561962 2.453560 6.871230 7.942481 8.129917 9.240322 8.596790 0.000000 10.337984 8.652272 10.690779 5.888432 5.562826 2.402769 9.505698 11.676263 2.440357 5.017249 5.015298 8.006332 10.332557 4.283093 4.974825 4.516141 6.264493 6.823287 3.775170 8.069143 9.254639 9.317691 10.497507 9.674749 1.493824 0.000000 10.917408 9.287900 11.433763 6.899699 6.520373 3.704858 10.644999 12.528613 2.884052 4.179691 4.803147 9.056625 11.331651 3.781629 6.138592 5.574980 7.507091 7.965588 4.942298 8.995296 10.327131 10.167580 11.395443 10.384652 2.493052 1.419653 0.000000 11.024183 9.191834 11.106994 6.451030 5.827493 2.774027 9.801080 12.177481 3.710633 4.805366 4.178296 8.385335 10.750865 3.782755 5.132666 5.039332 6.309276 7.134106 4.261054 8.521491 9.617500 9.809536 10.974070 10.211987 2.549064 1.419269 2.461925 0.000000 12.081906 10.351316 12.493489 8.208225 7.551192 4.852992 11.910756 13.761362 4.289857 2.773982 3.652549 10.297729 12.598662 2.498288 7.221314 6.832206 8.600682 9.197364 6.199682 10.202880 11.592112 11.366635 12.632847 11.515430 3.795047 2.450415 1.406532 2.843305 0.000000 12.179544 10.265186 12.194028 7.832925 6.958468 4.181260 11.159039 13.441261 4.886677 3.651250 2.771623 9.709638 12.076504 2.496971 6.383389 6.400207 7.571882 8.483583 5.668297 9.785776 10.961503 11.046219 12.252498 11.359613 3.831559 2.448557 2.839670 1.407343 2.475536 0.000000 12.647540 10.780076 12.825254 8.589202 7.718788 5.012629 12.117172 14.160656 5.088782 2.382565 2.382764 10.564609 12.914104 1.490080 7.299637 7.156580 8.602472 9.399016 6.473980 10.534732 11.853394 11.744546 13.002560 11.943269 4.286077 2.793015 2.421012 2.423558 1.411952 1.411860 0.000000 7.572522 5.740948 7.262558 3.348110 2.129094 2.638230 6.094742 8.212035 4.413102 8.768303 8.032632 4.465982 6.791186 7.787088 1.105885 2.202556 2.223016 3.403007 2.691855 4.614043 5.734693 5.914286 7.005739 6.506642 3.689516 4.373984 5.621203 4.283476 6.575634 5.469461 6.484395 0.000000 6.229139 4.837540 6.769172 2.097177 2.431177 2.777803 5.891499 7.425313 2.866796 9.046138 8.996838 4.029673 6.224529 8.362104 2.187951 1.102029 3.336843 3.250948 2.187841 3.921183 5.337541 5.120402 6.272159 5.603898 3.038416 4.301286 5.139717 5.053811 6.424292 6.355444 6.919232 2.779150 0.000000 7.658380 6.282265 7.227430 3.012815 3.427549 3.965805 4.201777 7.357479 5.830122 10.841744 9.952620 3.392919 5.479382 9.798991 2.190662 2.915698 1.104177 2.179067 3.219836 4.202821 4.223515 5.485838 6.130098 6.541507 5.279693 6.224007 7.557823 6.102543 8.600279 7.346864 8.481960 2.417702 3.957322 0.000000 6.375892 4.908234 5.616542 3.307734 2.667556 5.029812 4.054210 6.109187 6.594798 11.547085 10.726662 2.658185 4.584913 10.553384 2.221185 3.371167 1.102018 2.218848 4.321759 3.066897 3.632501 4.193200 4.942347 5.121168 6.162452 7.084960 8.311750 7.034657 9.338501 8.216107 9.270613 2.788950 4.139095 1.781470 0.000000 6.661541 5.959948 6.708046 2.112621 4.247001 4.977190 2.214223 5.957833 6.142984 12.275416 11.699483 2.060989 3.809930 11.357467 3.343054 3.166094 2.222809 1.101509 3.645534 3.343670 2.424989 4.476844 4.748346 5.817286 6.053806 7.338616 8.524118 7.604394 9.764759 8.968771 9.934802 4.124269 4.077670 2.360817 2.860435 0.000000 8.192944 7.122897 8.835214 2.668878 4.537686 2.131308 6.035975 8.829992 2.420459 8.991636 8.876675 5.041048 7.148417 8.261772 3.521657 2.170806 4.112029 3.811131 1.102344 5.544726 5.984786 6.813540 7.631773 7.634245 2.573456 4.014816 4.980906 4.754850 6.316905 6.139067 6.779147 3.753237 2.500700 4.123880 5.195015 4.010942 0.000000 8.534088 7.269972 8.730263 2.745646 4.222157 2.063490 5.433064 8.745051 3.743986 9.326386 8.759018 4.653440 6.854030 8.394680 2.831843 2.206946 3.020770 3.188409 1.102118 5.387917 5.545933 6.747656 7.494133 7.714743 3.284510 4.429891 5.703292 4.634066 6.872253 6.009291 6.973186 2.842155 3.116170 2.638321 4.093417 3.238531 1.810729 0.000000 5.916768 3.817655 5.280661 3.972533 0.989689 4.668997 6.215513 6.901753 5.751513 9.954021 9.386984 4.093565 6.080055 9.098791 2.042406 3.283398 2.856869 3.816922 4.514257 3.578032 5.441499 4.557439 5.846664 4.743294 5.343230 5.996194 6.965696 6.069455 7.868029 7.082472 7.895919 2.354308 3.372496 3.682594 2.674270 4.834382 5.383063 4.859008 0.000000 3.758801 2.366336 3.769835 2.741943 2.110700 5.482904 4.465858 4.596972 5.997818 11.683786 11.411882 2.103694 3.820580 10.936654 2.837828 3.116532 2.937727 2.636498 4.630412 1.097072 3.419031 2.167820 3.487259 2.742034 6.079804 7.197209 8.080791 7.659866 9.249604 8.882532 9.584713 3.873171 3.136209 4.033832 2.929599 3.674751 5.103591 5.020930 2.673854 0.000000 5.053755 5.753090 5.035913 5.405612 6.688564 9.050753 2.535232 2.515209 9.706143 16.085887 15.657967 3.290959 1.025806 15.256568 6.694650 6.719676 5.624851 4.539920 7.723699 3.751389 2.059304 3.341776 2.091145 4.625837 9.902348 11.234336 12.249268 11.641839 13.529597 12.979630 13.839967 7.700028 7.165507 6.204616 5.407539 4.424924 7.907506 7.583838 7.065388 4.846084 0.000000 10.572287 9.099808 11.295740 6.796308 6.649571 4.043556 10.612907 12.307099 2.542190 4.857655 5.784307 9.003707 11.194907 4.676638 6.360495 5.589137 7.735513 7.998807 5.044431 8.888410 10.252927 9.998286 11.212608 10.172954 2.664289 2.169676 1.094277 3.443575 2.182159 3.933609 3.425158 6.020238 5.004516 7.885492 8.574724 8.569057 4.882436 5.923549 7.202056 7.996026 12.104470 0.000000 10.779360 8.939916 10.719881 5.984971 5.413774 2.409940 9.083155 11.684296 4.017730 5.779615 4.845826 7.789674 10.150605 4.669870 4.542318 4.622721 5.555378 6.485806 3.810395 8.038980 8.969880 9.361650 10.460701 9.874297 2.767538 2.175415 3.446872 1.092573 3.935732 2.176104 3.422241 3.609158 4.862635 5.227281 6.260503 6.892382 4.481017 3.967173 5.608205 7.244395 11.012620 4.335647 0.000000 12.660844 10.982883 13.171467 9.054189 8.393374 5.841339 12.817414 14.496148 4.975411 2.428486 3.973965 11.159384 13.423871 2.693711 8.161250 7.711680 9.574707 10.110673 7.127350 10.998347 12.461743 12.112299 13.399428 12.179043 4.682713 3.453652 2.190937 3.935628 1.092781 3.453946 2.170993 7.567536 7.207555 9.623281 10.308551 10.699194 7.153678 7.853208 8.721009 10.029859 14.361490 2.548990 5.028151 0.000000 12.826582 10.843335 12.673530 8.454594 7.445183 4.849111 11.574986 13.963334 5.862158 3.968401 2.421304 10.197335 12.558314 2.688530 6.832336 7.035336 7.910871 8.954004 6.307417 10.316209 11.421639 11.584526 12.768960 11.923042 4.736191 3.452459 3.931943 2.191911 3.452727 1.092805 2.169046 5.828062 7.102412 7.592333 8.474099 9.402601 6.879234 6.498797 7.451988 9.433860 13.446196 5.026062 2.540992 4.334957 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14F3N3O8</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="-5.429969"
                                 y3="2.837771"
                                 z3="1.244092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.586338"
                                 y3="2.926149"
                                 z3="-0.07633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.654346"
                                 y3="2.903314"
                                 z3="-1.008072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.384409"
                                 y3="-1.421568"
                                 z3="0.865313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.73969"
                                 y3="0.899112"
                                 z3="-1.068946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.33113"
                                 y3="-1.465573"
                                 z3="0.240831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.592239"
                                 y3="-3.275997"
                                 z3="-0.220579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.236556"
                                 y3="0.549083"
                                 z3="0.204508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.618709"
                                 y3="-0.490853"
                                 z3="2.344077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="8.980167"
                                 y3="1.652474"
                                 z3="0.157364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="8.631147"
                                 y3="0.60821"
                                 z3="-1.840917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.511102"
                                 y3="-1.173446"
                                 z3="-0.229439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.863344"
                                 y3="-1.324795"
                                 z3="-0.004779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="8.262949"
                                 y3="0.95153"
                                 z3="-0.653119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.258755"
                                 y3="-0.494006"
                                 z3="-1.061387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.077614"
                                 y3="-0.869906"
                                 z3="0.41983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.333881"
                                 y3="-1.496286"
                                 z3="-1.557647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.181706"
                                 y3="-1.83899"
                                 z3="-0.302548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.991874"
                                 y3="-1.950501"
                                 z3="0.671831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.611635"
                                 y3="0.204278"
                                 z3="-0.148596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.661415"
                                 y3="-2.021875"
                                 z3="-0.151225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.819682"
                                 y3="0.851633"
                                 z3="-0.01692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.07449"
                                 y3="0.08788"
                                 z3="0.074312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.880514"
                                 y3="2.344725"
                                 z3="0.039612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.059745"
                                 y3="-0.739649"
                                 z3="1.198804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.397423"
                                 y3="-0.321379"
                                 z3="0.681911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.220575"
                                 y3="0.4567"
                                 z3="1.537731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.85094"
                                 y3="-0.681227"
                                 z3="-0.613912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.491242"
                                 y3="0.878605"
                                 z3="1.106761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.120555"
                                 y3="-0.265862"
                                 z3="-1.056815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.918624"
                                 y3="0.508809"
                                 z3="-0.187149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.689557"
                                 y3="-0.57809"
                                 z3="-1.624074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.124262"
                                 y3="0.025927"
                                 z3="1.02909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.85006"
                                 y3="-2.417322"
                                 z3="-1.927535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.947043"
                                 y3="-1.087589"
                                 z3="-2.377064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.407774"
                                 y3="-2.914227"
                                 z3="-0.224576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.012077"
                                 y3="-2.199386"
                                 z3="1.745521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.816849"
                                 y3="-2.856853"
                                 z3="0.069704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.731806"
                                 y3="1.262854"
                                 z3="-1.989334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.66298"
                                 y3="0.751629"
                                 z3="-0.212057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.707031"
                                 y3="-1.905211"
                                 z3="0.055111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.847159"
                                 y3="0.717948"
                                 z3="2.532594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.209479"
                                 y3="-1.28693"
                                 z3="-1.258403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.147865"
                                 y3="1.478548"
                                 z3="1.74165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.502006"
                                 y3="-0.526206"
                                 z3="-2.047238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C17H14F3N3O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.19240959999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14F3N3O8/c18-17(19,20)10-6-22(16(27)21-14(10)25)13-5-11(24)12(31-13)7-30-15(26)8-1-3-9(4-2-8)23(28)29/h1-4,6,11-13,21,24H,5,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,30,17,20,19,26,31,22,15,16,18,23,25,21,24,1,2,3,13,12,14,5,8,9,7,10,11,6,4/E:(1,2)(3,4)(18,19,20)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,14.3,15.3,16.3,25.1,26.1,27.1,28.1,29.1/rA:45FFFOOOO1O1O1O1O1NNNCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s5;s4s15;s15;s4s12s17;s6s16;s12;s7s12s13;s20;s8s13s22;s1s2s3s22;s6s9;s25;s26;s26;s27;s28;s14s29s30;s15;s16;s17;s17;s18;s19;s19;s5;s20;s13;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3237359 0.0438841 0.0411790</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= 23005 NPrTT= 120988 LenC2= 16112 LenP2D= 49336.</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= 338 RedAO= T EigKep= 6.17D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 300 300 302 304 305 MxSgAt= 45 MxSgA2= 45.</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">-1719.02765006495</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.08506565503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057415590081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.60672655526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.478339099769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.16203689053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.555310335267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.55922996036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397193069831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.47788118903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081348771324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.71173464648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233853457447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.75229153983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040556893347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.75454009232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002248552494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77091244249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016372350173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77228665182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001374209327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77240682056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120168740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77242025505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013434489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77238162794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038627109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77237595899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005668955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77238569687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009737883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77238699936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001302495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77238806105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001061688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77238831355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77238834005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77238834062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77238834068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1719.77238834070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1719.77238834</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.712382031789e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.988734471183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.579847351324e+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=      365980 IEndB=      365980 NGot=   402653184 MDV=   402418427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418427 LenY=   402303742</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652392 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= 570000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 6.54D+02 1.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 3.33D+02 3.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 1.47D+00 9.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 1.64D-03 3.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 5.55D-07 4.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 4.69D-11 8.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 1.21D-14 1.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 698 with 138 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 244.74 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">350.686 25.244 201.738 -22.994 17.815 181.793</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">564.731 31.271 406.465 -54.977 87.169 424.484</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">PT8483.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 18:16:19 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-24.30996 -24.30236 -24.30219 -18.84707 -18.82105 -18.82091 -18.81333 -18.81149 -18.79896 -18.78344 -18.77142 -14.23131 -14.10330 -14.08033 -10.16198 -10.07959 -10.06876 -10.04829 -10.03436 -10.00749 -10.00377 -10.00351 -9.99621 -9.99363 -9.97608 -9.96706 -9.96372 -9.96282 -9.96270 -9.96045 -9.95712 -1.19032 -1.13059 -1.11516 -1.11030 -1.04657 -1.02309 -0.99933 -0.98520 -0.97569 -0.97412 -0.97004 -0.92968 -0.88157 -0.84497 -0.78753 -0.77764 -0.76193 -0.74480 -0.73321 -0.69855 -0.67992 -0.66682 -0.64691 -0.63412 -0.60568 -0.59879 -0.59191 -0.57398 -0.55711 -0.54735 -0.54414 -0.52345 -0.52042 -0.51766 -0.50980 -0.50429 -0.49613 -0.49244 -0.48901 -0.48008 -0.47548 -0.46529 -0.45727 -0.44834 -0.44571 -0.44393 -0.43828 -0.43014 -0.42876 -0.42477 -0.41205 -0.40959 -0.39858 -0.39647 -0.39225 -0.38852 -0.38680 -0.38304 -0.37980 -0.37251 -0.36536 -0.36230 -0.36081 -0.35721 -0.35356 -0.34830 -0.34369 -0.34198 -0.33398 -0.31457 -0.30402 -0.29019 -0.28558 -0.28006 -0.27763 -0.27623 -0.27564 -0.27205 -0.26922 -0.25829 -0.25709 -0.24730 -0.23911</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.16432 -0.11180 -0.10991 -0.08961 -0.07344 -0.03072 -0.01552 -0.00407 0.00320 0.01369 0.02593 0.03290 0.03705 0.04493 0.05150 0.05788 0.06180 0.06497 0.07900 0.08034 0.08249 0.09113 0.09609 0.09852 0.10041 0.10310 0.11537 0.11798 0.12047 0.12912 0.13219 0.13574 0.13822 0.14309 0.15357 0.15583 0.16356 0.16635 0.17546 0.18495 0.18847 0.19195 0.19921 0.20583 0.21296 0.21643 0.22155 0.22433 0.23320 0.24372 0.24699 0.25265 0.25371 0.25938 0.26417 0.27020 0.27762 0.27977 0.28449 0.29080 0.29174 0.29460 0.29726 0.29793 0.31060 0.31147 0.31256 0.31760 0.31949 0.32450 0.32813 0.33770 0.34250 0.34753 0.35357 0.35515 0.36470 0.37305 0.37893 0.38404 0.38536 0.38880 0.39225 0.39673 0.40532 0.41082 0.41851 0.43652 0.44386 0.44457 0.45085 0.45341 0.46905 0.47200 0.48097 0.48459 0.49312 0.49832 0.50108 0.50881 0.52393 0.52468 0.53954 0.54429 0.55044 0.57383 0.57557 0.58787 0.60371 0.61284 0.61861 0.64320 0.65191 0.65441 0.66003 0.66841 0.68542 0.69324 0.70989 0.71438 0.72886 0.73234 0.73744 0.74530 0.76057 0.76391 0.78009 0.78100 0.78371 0.79640 0.80212 0.80915 0.81175 0.82335 0.83131 0.83699 0.84605 0.85630 0.86692 0.86847 0.88044 0.88194 0.89359 0.91216 0.91372 0.92259 0.92869 0.93802 0.95741 0.95990 0.96454 0.98862 1.00112 1.00517 1.01667 1.02441 1.04424 1.04622 1.05420 1.06168 1.08028 1.09153 1.09291 1.10143 1.11945 1.14059 1.14814 1.16947 1.18938 1.20757 1.21035 1.22970 1.24956 1.26238 1.30380 1.31704 1.33003 1.35838 1.36897 1.42200 1.42865 1.49611 1.52460 1.64213 1.67078 1.68696 1.71941 1.72431 1.73763 1.76978 1.78363 1.86342 2.18669 22.20968 22.22394 22.35484 22.39246 22.42649 22.43923 22.48601 22.52387 22.52948 22.53432 22.53525 22.58465 22.60741 22.61163 22.67303 22.70192 22.72520 31.32070 31.42608 31.45121 41.42816 41.47221 41.48057 41.51023 41.51364 41.52242 41.53361 41.53674 52.90318 52.93244 53.06069</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">F F F O O O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.145853 -0.170892 -0.152402 -0.247361 -0.452666 -0.286694 -0.248128 -0.203086 -0.224597 -0.194160 -0.197421 -0.173703 -0.412886 0.028755 -0.136531 -0.079187 -0.516922 -0.041181 -0.361229 -0.176100 0.235798 0.075959 0.144062 0.295670 0.207008 0.241103 -0.316551 -0.310674 -0.347009 -0.342885 0.390508 0.256257 0.307938 0.252831 0.266184 0.280643 0.276577 0.238204 0.359013 0.362196 0.371846 0.284332 0.276455 0.295041 0.291738</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">F F F O O O O O O O O N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.145853 -0.170892 -0.152402 -0.247361 -0.093653 -0.286694 -0.248128 -0.203086 -0.224597 -0.194160 -0.197421 -0.173703 -0.041041 0.028755 0.119726 0.228751 0.002094 0.239462 0.153552 0.186096 0.235798 0.075959 0.144062 0.295670 0.207008 0.241103 -0.032219 -0.034220 -0.051968 -0.051147 0.390508</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">1.26376207e+00 -1.85933700e+00 -1.55554043e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.50685560e+02 2.52435524e+01 2.01738309e+02 -2.29938423e+01 1.78153365e+01 1.81792893e+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">-8.2855 -2.9129 -0.0005 0.0007 0.0008 3.2160 10.7423 14.7743 17.7067</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">10.2504 14.4140 17.6797 24.8297 35.2203 42.1782 58.3036 59.3835 72.2354 74.0396 87.3241 92.4647 113.3418 141.8946 160.4766 173.3054 177.3673 192.9092 211.6514 237.5114 254.0290 270.0957 276.7540 291.8118 309.6874 320.3347 330.6898 342.9260 374.6034 390.1397 399.1667 407.9149 409.7848 454.7045 470.4109 474.5373 483.7360 492.3495 510.5405 518.6453 529.7283 543.1975 570.2682 623.7016 625.7480 652.3189 659.9920 678.3292 684.8683 702.8254 711.1877 732.8389 740.6965 750.5460 755.6611 764.1028 772.3697 789.2517 797.6645 831.8509 863.7847 869.7255 880.6326 889.0801 921.4492 952.9972 965.7898 976.6199 985.4394 1003.2047 1004.8226 1008.6922 1012.5327 1014.0437 1019.0677 1030.8614 1046.8432 1083.1012 1087.2149 1089.6181 1107.9029 1110.0850 1145.1219 1169.7797 1177.0151 1181.3050 1213.1997 1227.6742 1236.9856 1242.3814 1258.4859 1275.3334 1293.9418 1298.2634 1308.8928 1318.4062 1326.7101 1352.5924 1362.6446 1370.3425 1372.9657 1385.5509 1395.8650 1405.5066 1415.4445 1444.0779 1448.8169 1459.4021 1476.2505 1592.8694 1610.3538 1621.5337 1632.7609 1653.5824 1674.7322 3021.8989 3035.9286 3041.7446 3076.0191 3080.0136 3097.1666 3111.4695 3120.1370 3165.8791 3176.0903 3189.0669 3193.8777 3519.4056 3579.4935</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">10.4778 8.9436 8.1857 5.5749 11.1661 8.8766 11.2433 9.7939 7.9587 7.8120 9.2096 8.8877 6.7339 6.2038 8.6331 8.3445 8.5809 9.2253 8.1571 6.6508 5.0509 8.4713 6.8464 11.1827 1.8943 10.0312 2.0000 4.0111 5.2055 3.4022 9.6875 5.4822 2.8837 4.2243 4.5423 15.5873 7.1430 3.5490 5.8216 5.9913 10.1557 7.8291 10.7282 7.1082 6.3282 6.1997 8.0547 7.1630 3.9268 3.3062 4.3654 3.6998 5.9388 7.3836 4.6140 5.0683 4.2970 2.6351 7.6588 3.1140 1.2504 2.8581 4.4271 1.6587 6.7787 3.3996 4.7691 1.9858 3.3137 1.5043 2.7758 3.4532 1.3727 4.0082 5.9323 2.9208 4.1028 2.1345 2.2254 3.2573 2.4009 1.3934 3.8389 1.5900 1.3019 1.4196 6.5271 1.2485 1.5697 4.0799 3.8391 1.3234 1.2610 1.8462 1.8058 1.2241 1.3826 2.3306 1.3066 7.6054 1.7613 1.7297 1.8460 8.1007 4.6056 1.4650 1.2596 1.1143 2.4195 8.5710 6.3497 5.4035 10.5181 11.4072 6.1783 1.0720 1.0778 1.0578 1.0874 1.0881 1.1020 1.0978 1.1089 1.0904 1.0890 1.0958 1.0974 1.0771 1.0667</array>
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                        id="a23"
                        x3="6.273975"
                        y3="0.594192"
                        z3="-0.853498"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.856454"
                        y3="2.684251"
                        z3="-0.476105"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.784404"
                        y3="-1.22856"
                        z3="-0.936543"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.081055"
                        y3="-1.01166"
                        z3="-0.227205"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.088078"
                        y3="-0.275969"
                        z3="-0.905495"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.320541"
                        y3="-1.517557"
                        z3="1.077034"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.330245"
                        y3="-0.041157"
                        z3="-0.288878"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.55941"
                        y3="-1.289976"
                        z3="1.704747"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.543142"
                        y3="-0.553655"
                        z3="1.00944"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.099263"
                        y3="-0.99507"
                        z3="1.582987"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.047491"
                        y3="-0.133919"
                        z3="-1.0553"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.657447"
                        y3="-2.65548"
                        z3="1.5351"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.652446"
                        y3="-1.241553"
                        z3="1.964545"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.025399"
                        y3="-2.83652"
                        z3="-0.380465"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.678696"
                        y3="-2.390029"
                        z3="-1.852873"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.197092"
                        y3="-3.141507"
                        z3="-0.277412"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.148914"
                        y3="0.969836"
                        z3="1.935071"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.876829"
                        y3="0.824521"
                        z3="-0.100289"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.116508"
                        y3="-1.305462"
                        z3="-1.086609"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.877715"
                        y3="0.100557"
                        z3="-1.911188"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.538777"
                        y3="-2.088579"
                        z3="1.583488"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.125079"
                        y3="0.521649"
                        z3="-0.784517"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.778367"
                        y3="-1.666235"
                        z3="2.707099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.19240959999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14F3N3O8/c18-17(19,20)10-6-22(16(27)21-14(10)25)13-5-11(24)12(31-13)7-30-15(26)8-1-3-9(4-2-8)23(28)29/h1-4,6,11-13,21,24H,5,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,30,17,20,19,26,31,22,15,16,18,23,25,21,24,1,2,3,13,12,14,5,8,9,7,10,11,6,4/E:(1,2)(3,4)(18,19,20)(28,29)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,14.3,15.3,16.3,25.1,26.1,27.1,28.1,29.1/rA:45FFFOOOO1O1O1O1O1NNNCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s10s11;s5;s4s15;s15;s4s12s17;s6s16;s12;s7s12s13;s20;s8s13s22;s1s2s3s22;s6s9;s25;s26;s26;s27;s28;s14s29s30;s15;s16;s17;s17;s18;s19;s19;s5;s20;s13;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
