<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216816</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-2.92527"
                        y3="1.72648"
                        z3="3.05947"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.48622"
                        y3="-1.92104"
                        z3="-0.24221"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.73768"
                        y3="-1.97404"
                        z3="0.04765"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.01109"
                        y3="-0.49683"
                        z3="-1.94055"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.8524"
                        y3="-0.20416"
                        z3="1.14933"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.57771"
                        y3="1.46154"
                        z3="-0.13414"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.95283"
                        y3="0.02941"
                        z3="-1.3999"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.42472"
                        y3="-2.82919"
                        z3="-0.65403"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.62048"
                        y3="-2.81437"
                        z3="0.45512"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.53938"
                        y3="0.15176"
                        z3="-0.16113"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.91125"
                        y3="0.0482"
                        z3="-0.09691"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.60154"
                        y3="-0.7189"
                        z3="-0.91289"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.73079"
                        y3="-0.6497"
                        z3="0.44348"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.24365"
                        y3="0.50764"
                        z3="1.1606"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.08765"
                        y3="1.41255"
                        z3="0.1907"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.70619"
                        y3="0.64684"
                        z3="-0.77908"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.86739"
                        y3="-0.60971"
                        z3="-0.90146"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.15331"
                        y3="1.35186"
                        z3="1.80258"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.2036"
                        y3="2.07334"
                        z3="-0.32361"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.31072"
                        y3="1.81624"
                        z3="1.14822"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.11334"
                        y3="1.35001"
                        z3="-1.11357"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.94184"
                        y3="-3.80177"
                        z3="-0.74156"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.00705"
                        y3="-2.52407"
                        z3="-1.63567"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.11129"
                        y3="-3.7954"
                        z3="0.59423"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.19816"
                        y3="-2.44641"
                        z3="1.41288"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.33013"
                        y3="0.14194"
                        z3="1.65196"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.35356"
                        y3="1.93843"
                        z3="0.80934"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.95547"
                        y3="0.39105"
                        z3="-1.81812"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.7586"
                        y3="-1.67597"
                        z3="-1.15175"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.36726"
                        y3="3.13009"
                        z3="-0.12009"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.03732"
                        y3="2.47759"
                        z3="1.63872"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.00565"
                        y3="1.82704"
                        z3="-1.54041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <formula concise="C14H11FN2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.1592031999998</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/C14H11FN2O4/c15-12-6-11(8-17-9-12)14(19)21-5-4-20-13(18)10-2-1-3-16-7-10/h1-3,6-9H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,21,9,8,14,17,16,20,11,10,18,13,12,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.1,19.1/rA:32FOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s2;s3s8;;;s2s4s10;s3s5s11;s10;s11;s6s10;s7s11;s1s14;s15;s6s18;s7s19;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s21;/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-23795.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=000216816.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">000216816</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">19 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">1 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 14 14 15 15 16 17 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">18 8 12 9 13 12 13 16 20 17 21 9 22 23 24 25 12 14 16 13 15 17 18 26 19 27 28 29 20 21 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3312 1.4564 1.3814 1.4561 1.3822 1.2058 1.2117 1.3562 1.357 1.3547 1.3608 1.5241 1.105 1.1096 1.1057 1.1095 1.4842 1.4004 1.4101 1.474 1.4054 1.4122 1.3973 1.0999 1.3952 1.0946 1.0987 1.1006 1.4083 1.4053 1.0885 1.0981 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">8 9 16 17 2 2 2 9 9 22 3 3 3 8 8 24 12 12 14 13 13 15 2 2 4 3 3 5 10 10 18 11 11 19 6 6 10 7 7 11 1 1 14 15 15 21 6 6 18 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 3 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">12 13 20 21 9 22 23 22 23 23 8 24 25 24 25 25 14 16 16 15 17 17 4 10 10 5 11 11 18 26 26 19 27 27 10 28 28 11 29 29 14 20 20 21 30 30 18 31 31 19 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">117.788 117.967 118.6832 118.3563 106.7373 103.3059 110.6736 112.7769 112.5203 110.3726 109.1549 101.9264 110.011 112.7881 111.7402 110.7681 119.5849 120.4549 119.9426 119.0214 122.0405 118.9372 122.2195 108.5019 129.276 121.5144 110.1617 128.3176 116.7254 120.8341 122.4368 118.9952 119.8593 121.1455 122.2939 116.3451 121.3609 122.1631 116.9094 120.9275 119.4928 119.1227 121.3844 118.7664 120.7391 120.4943 120.9687 116.6998 122.3314 122.7812 115.8251 121.3937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">12 12 12 8 8 13 13 13 9 9 20 20 16 16 21 21 17 17 2 2 2 22 22 22 23 23 23 14 14 16 16 12 12 16 16 12 12 14 14 15 15 17 17 13 13 17 17 13 13 15 15 10 10 26 26 11 11 27 27 1 1 14 14 15 15 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">8 8 8 12 12 9 9 9 13 13 16 16 20 20 17 17 21 21 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">9 22 23 4 10 8 24 25 5 11 10 28 18 31 11 29 19 32 3 24 25 3 24 25 3 24 25 2 4 2 4 18 26 18 26 6 28 6 28 3 5 3 5 19 27 19 27 7 29 7 29 1 20 1 20 21 30 21 30 6 31 6 31 7 32 7 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">108.4314 -132.4549 -14.3175 12.1813 -168.3408 94.1535 -146.3456 -28.7895 2.6984 -178.1443 0.3539 -179.4994 0.0252 179.9356 -0.2744 179.7153 0.0994 -179.8631 -101.7344 145.7324 20.1702 145.5021 32.9689 -92.5933 19.8521 -92.6811 141.7567 60.0755 -120.4951 -121.451 57.9784 178.7006 -0.6128 0.2192 -179.0942 -178.9533 0.8928 -0.4853 179.3608 179.8426 -1.0731 0.2073 179.2916 -179.8552 0.0983 -0.2084 179.7451 179.9686 -0.0208 0.333 -179.6564 -179.9096 0.1458 -0.6082 179.4473 0.0442 179.8946 -179.9087 -0.0582 179.7758 -0.1294 -0.2794 179.8154 0.0137 179.9742 -179.8372 0.1233</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 57765 LenC2= 9443 LenP2D= 30319.</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= 232 RedAO= T EigKep= 1.28D-03 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 22 out of a maximum of 162</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="90">0.00078 0.00327 0.00825 0.00988 0.01170 0.01699 0.01708 0.01982 0.02018 0.02036 0.02053 0.02060 0.02074 0.02081 0.02084 0.02097 0.02127 0.02157 0.02200 0.02219 0.02334 0.02456 0.03294 0.05534 0.05648 0.05790 0.05928 0.06057 0.06653 0.11100 0.11459 0.13429 0.13617 0.15918 0.15949 0.15996 0.15999 0.16002 0.16004 0.16021 0.20829 0.22024 0.22401 0.22819 0.23207 0.23295 0.23525 0.23625 0.24566 0.24971 0.25017 0.25058 0.25112 0.26749 0.26861 0.29973 0.30871 0.32646 0.32813 0.33126 0.33241 0.33619 0.33721 0.33838 0.33886 0.33924 0.34287 0.34987 0.35066 0.35370 0.35798 0.37878 0.40696 0.40801 0.40881 0.43243 0.43976 0.44164 0.44572 0.45553 0.45971 0.48938 0.50901 0.51797 0.52206 0.52568 0.53060 0.53538 0.92761 1.00927</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.48008457D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00119261 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">2.65238 2.79903 2.63836 2.80639 2.65154 2.36815 2.37007 2.57768 2.58030 2.57779 2.58533 2.87739 2.09062 2.08681 2.08299 2.08559 2.81972 2.68219 2.68328 2.81691 2.68085 2.68460 2.64867 2.06827 2.66231 2.06886 2.06801 2.06675 2.66533 2.67511 2.06727 2.06945 2.07098 2.04965 2.04824 2.05463 2.04800 1.85045 1.91316 1.90851 1.93617 1.95621 1.89864 1.92445 1.83282 1.91011 1.92393 1.93557 1.93440 2.12700 2.07623 2.07995 2.06885 2.14535 2.06899 2.15372 1.92988 2.19958 2.15907 1.94514 2.17893 2.03563 2.12048 2.12707 2.07352 2.08069 2.12898 2.15093 2.03919 2.09306 2.15007 2.03229 2.10083 2.08416 2.07681 2.12221 2.07019 2.11432 2.09868 2.12301 2.05165 2.10853 2.15561 2.01826 2.10931 -3.09460 -1.00367 1.07631 0.00412 -3.13942 1.71564 -2.49530 -0.41798 0.04769 -3.10411 0.00076 -3.14115 -0.00082 3.14141 -0.00075 3.14070 0.00015 -3.14137 -1.23501 3.03248 0.88353 2.97235 0.95666 -1.19230 0.84618 -1.16951 2.96472 -0.02012 3.11947 3.12197 -0.02162 3.13972 -0.00552 -0.00238 3.13557 -3.14120 0.00072 0.00088 -3.14038 -3.12612 0.00513 0.01697 -3.13496 -3.13962 0.00184 0.00054 -3.14119 3.14050 -0.00095 0.00041 -3.14104 -3.13910 0.00237 0.00615 -3.13556 -0.00108 3.14049 3.14064 -0.00097 3.14068 -0.00157 -0.00080 3.14014 0.00077 -3.14090 -3.14080 0.00071</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">0.00012 0.00001 -0.00014 0.00006 -0.00007 0.00004 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 0.00006 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00006 0.00000 -0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">0.00016 0.00010 -0.00009 0.00004 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00002 0.00001 -0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00004 0.00010 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00024 0.00018 -0.00004 0.00000 -0.00040 0.00015 0.00008 0.00017 0.00003 -0.00004 -0.00026 0.00007 -0.00001 0.00028 -0.00015 0.00008 0.00022 -0.00017 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00006 0.00014 -0.00008 0.00001 -0.00003 0.00001 0.00008 -0.00001 -0.00007 0.00000 -0.00002 0.00002 -0.00002 -0.00008 0.00011 0.00001 0.00002 -0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00017 0.00022 0.00031 0.00025 0.00023 0.00080 0.00104 0.00117 0.00002 0.00024 0.00014 -0.00032 0.00005 -0.00010 -0.00011 0.00014 0.00003 0.00005 -0.00045 -0.00054 -0.00073 -0.00049 -0.00058 -0.00077 -0.00058 -0.00067 -0.00086 -0.00131 -0.00134 -0.00121 -0.00123 0.00032 0.00022 0.00021 0.00011 -0.00038 0.00009 -0.00027 0.00019 0.00009 0.00031 0.00020 0.00043 0.00003 0.00002 -0.00008 -0.00009 0.00002 -0.00024 0.00013 -0.00012 -0.00004 -0.00003 0.00006 0.00007 0.00001 0.00002 0.00002 0.00003 -0.00009 0.00007 -0.00011 0.00005 0.00001 -0.00001 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">0.00014 0.00003 -0.00022 0.00012 -0.00015 0.00004 0.00001 0.00001 0.00006 0.00000 -0.00002 0.00001 -0.00006 0.00003 -0.00008 0.00004 0.00003 -0.00006 0.00002 0.00013 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00006 0.00002 -0.00001 0.00003 0.00004 -0.00004 -0.00021 0.00026 -0.00018 0.00012 -0.00002 0.00001 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00006 0.00005 -0.00003 0.00007 -0.00004 0.00021 -0.00018 -0.00003 0.00007 0.00003 -0.00010 0.00000 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00003 0.00007 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00111 0.00142 0.00142 -0.00008 -0.00040 0.00040 0.00044 0.00047 0.00032 0.00031 -0.00043 0.00048 0.00014 0.00043 -0.00018 0.00044 -0.00014 0.00044 -0.00022 -0.00024 -0.00028 -0.00034 -0.00036 -0.00039 -0.00055 -0.00057 -0.00061 -0.00024 -0.00056 0.00004 -0.00028 0.00009 0.00032 -0.00018 0.00005 0.00019 -0.00075 0.00046 -0.00048 -0.00012 -0.00012 -0.00012 -0.00012 -0.00008 -0.00009 -0.00008 -0.00009 0.00029 -0.00035 0.00029 -0.00035 -0.00018 -0.00008 -0.00041 -0.00032 -0.00021 -0.00012 -0.00020 -0.00011 0.00020 -0.00009 0.00011 -0.00019 0.00034 -0.00027 0.00025 -0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">0.00030 0.00013 -0.00031 0.00016 -0.00016 0.00005 0.00005 0.00004 0.00006 0.00002 -0.00001 -0.00004 -0.00004 0.00001 -0.00010 0.00004 0.00007 0.00004 0.00001 0.00011 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00018 0.00020 -0.00005 0.00003 -0.00036 0.00012 -0.00013 0.00043 -0.00014 0.00008 -0.00027 0.00007 -0.00002 0.00031 -0.00019 0.00011 0.00023 -0.00023 0.00000 -0.00004 0.00009 -0.00006 0.00019 -0.00016 -0.00004 0.00011 0.00002 -0.00012 -0.00006 0.00016 -0.00010 0.00005 -0.00003 -0.00002 0.00005 0.00006 -0.00011 0.00001 -0.00003 0.00002 0.00000 -0.00009 0.00009 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00128 0.00164 0.00173 0.00017 -0.00017 0.00120 0.00148 0.00163 0.00033 0.00056 -0.00029 0.00017 0.00020 0.00033 -0.00029 0.00057 -0.00010 0.00050 -0.00067 -0.00078 -0.00101 -0.00082 -0.00094 -0.00116 -0.00113 -0.00124 -0.00147 -0.00155 -0.00190 -0.00117 -0.00151 0.00041 0.00054 0.00002 0.00016 -0.00019 -0.00066 0.00018 -0.00029 -0.00004 0.00019 0.00008 0.00031 -0.00005 -0.00007 -0.00016 -0.00018 0.00031 -0.00059 0.00043 -0.00047 -0.00022 -0.00011 -0.00035 -0.00025 -0.00020 -0.00010 -0.00018 -0.00009 0.00011 -0.00003 0.00000 -0.00013 0.00035 -0.00028 0.00025 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">2.65268 2.79916 2.63805 2.80655 2.65138 2.36820 2.37012 2.57772 2.58036 2.57781 2.58533 2.87736 2.09057 2.08682 2.08288 2.08563 2.81979 2.68223 2.68330 2.81702 2.68087 2.68463 2.64866 2.06827 2.66233 2.06887 2.06801 2.06673 2.66533 2.67514 2.06728 2.06943 2.07098 2.04983 2.04845 2.05457 2.04803 1.85009 1.91328 1.90838 1.93659 1.95607 1.89872 1.92418 1.83290 1.91009 1.92425 1.93538 1.93451 2.12723 2.07600 2.07995 2.06881 2.14545 2.06893 2.15391 1.92973 2.19954 2.15918 1.94515 2.17881 2.03557 2.12064 2.12696 2.07356 2.08066 2.12897 2.15098 2.03926 2.09294 2.15008 2.03226 2.10085 2.08416 2.07672 2.12230 2.07018 2.11435 2.09866 2.12298 2.05165 2.10855 2.15559 2.01826 2.10934 -3.09332 -1.00203 1.07804 0.00428 -3.13958 1.71684 -2.49383 -0.41635 0.04803 -3.10355 0.00047 -3.14098 -0.00062 -3.14144 -0.00104 3.14128 0.00005 -3.14087 -1.23568 3.03170 0.88252 2.97152 0.95572 -1.19346 0.84505 -1.17075 2.96325 -0.02168 3.11757 3.12080 -0.02314 3.14013 -0.00498 -0.00236 3.13573 -3.14139 0.00006 0.00107 -3.14067 -3.12616 0.00532 0.01706 -3.13465 -3.13967 0.00178 0.00037 -3.14137 3.14080 -0.00154 0.00083 -3.14151 -3.13932 0.00226 0.00580 -3.13581 -0.00128 3.14038 3.14047 -0.00106 3.14079 -0.00160 -0.00079 3.14000 0.00111 -3.14119 -3.14055 0.00033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000137 0.000023 0.003996 0.001192</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.485673e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 14 14 15 15 16 17 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">18 8 12 9 13 12 13 16 20 17 21 9 22 23 24 25 12 14 16 13 15 17 18 26 19 27 28 29 20 21 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4036 1.4812 1.3962 1.4851 1.4031 1.2532 1.2542 1.364 1.3654 1.3641 1.3681 1.5227 1.1063 1.1043 1.1023 1.1036 1.4921 1.4194 1.4199 1.4906 1.4186 1.4206 1.4016 1.0945 1.4088 1.0948 1.0943 1.0937 1.4104 1.4156 1.094 1.0951 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">8 9 16 17 2 2 2 9 9 22 3 3 3 8 8 24 12 12 14 13 13 15 2 2 4 3 3 5 10 10 18 11 11 19 6 6 10 7 7 11 1 1 14 15 15 21 6 6 18 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 3 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">12 13 20 21 9 22 23 22 23 23 8 24 25 24 25 25 14 16 16 15 17 17 4 10 10 5 11 11 18 26 26 19 27 27 10 28 28 11 29 29 14 20 20 21 30 30 18 31 31 19 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">117.4365 117.3556 117.7215 117.342 106.0231 109.6163 109.3496 110.9341 112.0827 108.7842 110.2629 105.0131 109.4413 110.2333 110.9002 110.8331 121.8682 118.9592 119.1726 118.5362 122.9197 118.5441 123.399 110.5743 126.0266 123.7055 111.4482 124.8435 116.6332 121.4946 121.8719 118.8037 119.2146 121.9817 123.2395 116.8372 119.9233 123.1897 116.4416 120.3687 119.4136 118.9926 121.5938 118.613 121.1416 120.2454 121.6393 117.5509 120.8098 123.5075 115.6379 120.8546</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">12 12 12 8 8 13 13 13 9 9 20 20 16 16 21 21 17 17 2 2 2 22 22 22 23 23 23 14 14 16 16 12 12 16 16 12 12 14 14 15 15 17 17 13 13 17 17 13 13 15 15 10 10 26 26 11 11 27 27 1 1 14 14 15 15 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">8 8 8 12 12 9 9 9 13 13 16 16 20 20 17 17 21 21 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">9 22 23 4 10 8 24 25 5 11 10 28 18 31 11 29 19 32 3 24 25 3 24 25 3 24 25 2 4 2 4 18 26 18 26 6 28 6 28 3 5 3 5 19 27 19 27 7 29 7 29 1 20 1 20 21 30 21 30 6 31 6 31 7 32 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-177.3073 -57.5061 61.6681 0.2358 -179.8753 98.2987 -142.9704 -23.9486 2.7325 -177.8522 0.0436 -179.9745 -0.0468 -180.0102 -0.0429 179.949 0.0087 -179.987 -70.761 173.7485 50.6224 170.3029 54.8124 -68.3137 48.4826 -67.0079 169.866 -1.153 178.7323 178.876 -1.2388 179.8927 -0.316 -0.1363 179.655 -179.9775 0.0411 0.0506 -179.9308 -179.1136 0.2938 0.9725 -179.6201 -179.8868 0.1057 0.0308 -179.9767 179.9372 -0.0544 0.0234 -179.9682 -179.8572 0.136 0.3524 -179.6544 -0.0621 179.9366 179.9456 -0.0557 179.9475 -0.0902 -0.0457 179.9166 0.0439 -179.9606 -179.9548</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.925271"
                                 y3="1.726477"
                                 z3="3.059466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.486218"
                                 y3="-1.921038"
                                 z3="-0.242206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.737675"
                                 y3="-1.974035"
                                 z3="0.047648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.011092"
                                 y3="-0.496826"
                                 z3="-1.940548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.852402"
                                 y3="-0.20416"
                                 z3="1.149326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.577709"
                                 y3="1.461542"
                                 z3="-0.134143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.952827"
                                 y3="0.029406"
                                 z3="-1.399902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.424721"
                                 y3="-2.829191"
                                 z3="-0.654028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.620477"
                                 y3="-2.814367"
                                 z3="0.455123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.539384"
                                 y3="0.151763"
                                 z3="-0.161127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.911246"
                                 y3="0.048198"
                                 z3="-0.096906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.601542"
                                 y3="-0.718901"
                                 z3="-0.912894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.730788"
                                 y3="-0.649703"
                                 z3="0.443479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.243655"
                                 y3="0.507642"
                                 z3="1.160602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.087645"
                                 y3="1.412545"
                                 z3="0.190699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.706192"
                                 y3="0.64684"
                                 z3="-0.779075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.867386"
                                 y3="-0.609706"
                                 z3="-0.901461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.153308"
                                 y3="1.351863"
                                 z3="1.802581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.2036"
                                 y3="2.073344"
                                 z3="-0.323613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.310716"
                                 y3="1.816242"
                                 z3="1.14822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.113344"
                                 y3="1.350014"
                                 z3="-1.113572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.941835"
                                 y3="-3.801766"
                                 z3="-0.741556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.007048"
                                 y3="-2.524066"
                                 z3="-1.635669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.111289"
                                 y3="-3.795395"
                                 z3="0.594228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.198164"
                                 y3="-2.446409"
                                 z3="1.412883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.330131"
                                 y3="0.141943"
                                 z3="1.651956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.353561"
                                 y3="1.938434"
                                 z3="0.809336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.955473"
                                 y3="0.391052"
                                 z3="-1.818124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.758601"
                                 y3="-1.675968"
                                 z3="-1.151747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.367258"
                                 y3="3.130095"
                                 z3="-0.120091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.037319"
                                 y3="2.477587"
                                 z3="1.63872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.005649"
                                 y3="1.827043"
                                 z3="-1.540405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H11FN2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.1592031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11FN2O4/c15-12-6-11(8-17-9-12)14(19)21-5-4-20-13(18)10-2-1-3-16-7-10/h1-3,6-9H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,21,9,8,14,17,16,20,11,10,18,13,12,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.1,19.1/rA:32FOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s2;s3s8;;;s2s4s10;s3s5s11;s10;s11;s6s10;s7s11;s1s14;s15;s6s18;s7s19;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5119220 0.1648692 0.1460985</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3997"
                                 y3="-2.940272"
                                 z3="-0.617281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.849483"
                                 y3="-3.087011"
                                 z3="0.2409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.782476"
                                 y3="-0.059271"
                                 z3="-0.229577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.960757"
                                 y3="0.037804"
                                 z3="0.098325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.265673"
                                 y3="-1.346352"
                                 z3="-0.77985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.940855"
                                 y3="-0.908813"
                                 z3="0.632867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.091431"
                                 y3="0.653185"
                                 z3="0.78503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.178015"
                                 y3="1.259348"
                                 z3="0.786201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.000675"
                                 y3="0.465355"
                                 z3="-0.736498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.72354"
                                 y3="-0.228158"
                                 z3="-1.070272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.674517"
                                 y3="1.851314"
                                 z3="1.219801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.138918"
                                 y3="2.159251"
                                 z3="0.284551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.88835"
                                 y3="2.321909"
                                 z3="0.677156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.851107"
                                 y3="1.806992"
                                 z3="-0.88705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.089112"
                                 y3="-3.791199"
                                 z3="-0.460592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.158779"
                                 y3="-2.871196"
                                 z3="-1.692757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.331596"
                                 y3="-4.059544"
                                 z3="0.049212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.607186"
                                 y3="-2.973293"
                                 z3="1.311599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.152595"
                                 y3="0.280958"
                                 z3="1.206837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.596472"
                                 y3="1.475376"
                                 z3="1.688263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.544208"
                                 y3="-0.074403"
                                 z3="-1.518047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.579952"
                                 y3="-1.160289"
                                 z3="-1.624025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.33656"
                                 y3="3.112288"
                                 z3="0.783939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.333272"
                                 y3="3.259263"
                                 z3="1.027405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.607082"
                                 y3="2.479109"
                                 z3="-1.308704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H11FN2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.1592031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11FN2O4/c15-12-6-11(8-17-9-12)14(19)21-5-4-20-13(18)10-2-1-3-16-7-10/h1-3,6-9H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,21,9,8,14,17,16,20,11,10,18,13,12,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.1,19.1/rA:32FOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s2;s3s8;;;s2s4s10;s3s5s11;s10;s11;s6s10;s7s11;s1s14;s15;s6s18;s7s19;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.012106 0.000000 6.533788 2.939836 0.000000 6.106272 2.333646 4.920308 0.000000 4.697104 3.096262 2.344115 5.411691 0.000000 3.686762 4.824301 7.409157 4.289797 6.548418 0.000000 7.939460 6.316129 4.141309 7.945512 4.881592 9.349428 0.000000 6.440172 1.481185 2.467834 2.781445 3.584499 6.185495 6.264998 0.000000 6.681936 2.399464 1.485079 4.260180 2.795710 7.193459 5.622297 1.522651 0.000000 3.693870 2.374851 5.062876 2.448774 4.492497 2.449524 7.590389 3.758737 4.751809 0.000000 6.006679 4.375432 2.391739 6.392249 2.435423 7.690383 2.449619 4.546835 3.773894 5.753406 0.000000 4.965303 1.396158 4.238723 1.253168 4.318854 3.786513 7.243421 2.459444 3.711606 1.492134 5.477467 0.000000 5.540436 3.196366 1.403134 5.405088 1.254187 7.034449 3.819834 3.341840 2.467646 4.876001 1.490644 4.458933 0.000000 2.422162 2.734154 4.891766 3.714135 3.705662 2.861167 7.146137 4.212050 4.788958 1.419353 5.135646 2.545065 4.326929 0.000000 5.574656 5.243089 3.701847 7.273097 2.893064 7.814443 2.847161 5.692681 4.960872 6.188539 1.418642 6.235056 2.500999 5.304196 0.000000 4.142524 3.691848 6.415689 2.925780 5.882126 1.364047 8.699106 4.957775 6.090866 1.419933 7.024334 2.508863 6.250222 2.448579 7.381234 0.000000 7.214376 5.071494 2.778171 6.818194 3.716532 8.517322 1.364107 4.955994 4.260566 6.562282 1.420630 6.099621 2.557722 6.167074 2.440648 7.762465 0.000000 1.403579 4.134348 6.151951 4.848378 4.700032 2.423678 7.936619 5.613285 6.145233 2.400560 6.025184 3.793524 5.409662 1.401617 5.898352 2.739833 7.106601 0.000000 6.488733 6.475664 4.824668 8.361509 4.299545 8.726134 2.452332 6.886037 6.192379 7.286417 2.433779 7.378413 3.790227 6.429305 1.408834 8.376443 2.776293 6.884215 0.000000 2.424543 4.983149 7.284152 5.068538 6.039276 1.365435 8.994511 6.444905 7.203735 2.777614 7.243097 4.267562 6.664769 2.454627 7.146638 2.336200 8.215669 1.410430 8.038509 0.000000 7.599571 6.894767 4.952910 8.620844 5.080078 9.423053 1.368099 7.083803 6.421568 7.885861 2.770273 7.784832 4.260905 7.233668 2.428769 8.954143 2.333840 7.815100 1.415609 8.893255 0.000000 6.999100 2.125577 3.429636 2.732151 4.407329 6.437581 7.336727 1.106307 2.178560 4.104648 5.601347 2.731940 4.322557 4.723215 6.728365 5.164453 6.019020 6.097146 7.955840 6.819113 8.173604 0.000000 6.987115 2.120675 2.666656 2.786386 4.225766 6.444882 5.958251 1.104293 2.191392 4.114803 4.626203 2.756365 3.697017 4.721846 5.860104 5.177564 4.737672 6.092129 6.905457 6.818690 6.901707 1.797264 0.000000 7.776690 3.372289 2.066042 4.918823 3.717626 8.194136 5.974954 2.166649 1.102269 5.745041 4.409629 4.581386 3.261741 5.870975 5.678294 7.037412 4.653403 7.235846 6.827140 8.268319 6.905055 2.488320 2.582217 0.000000 6.239892 2.575642 2.124747 4.627704 2.377855 7.101109 6.139550 2.176118 1.103646 4.728272 4.009742 3.908249 2.549789 4.550950 4.980005 6.103391 4.787561 5.835652 6.314346 6.975064 6.759885 2.585934 3.102141 1.816131 0.000000 2.684903 2.407079 4.057211 4.050977 2.630640 3.955623 6.446858 3.777643 4.035415 2.198990 4.267036 2.798929 3.363692 1.094480 4.459637 3.452841 5.405656 2.186877 5.690229 3.454041 6.538928 4.400774 4.396748 5.133348 3.701075 0.000000 4.800173 5.175126 4.061442 7.277070 2.568965 7.420723 3.941707 5.812963 5.095313 5.913235 2.174218 6.139559 2.688504 4.844406 1.094795 7.100842 3.432466 5.305102 2.194819 6.617543 3.438835 6.777752 6.157548 5.909462 4.887718 3.964077 0.000000 5.236404 4.072304 6.849343 2.624499 6.630993 2.099054 9.228841 5.118743 6.423521 2.182678 7.677875 2.711921 6.883220 3.442334 8.168303 1.094343 8.281293 3.834051 9.145231 3.315325 9.602590 5.183674 5.204283 7.270676 6.553421 4.365125 7.979446 0.000000 7.778969 4.880239 2.442101 6.462259 4.052256 8.700028 2.094171 4.474317 3.826966 6.605848 2.187537 5.909195 2.800615 6.423147 3.438806 7.803610 1.093677 7.501699 3.869684 8.555506 3.311151 5.484107 4.112181 4.032431 4.554362 5.699823 4.345713 8.197095 0.000000 6.554500 7.278215 5.819905 9.155462 4.992324 9.075313 3.429163 7.812110 7.133436 7.859178 3.437347 8.118767 4.683105 6.882315 2.185319 8.878483 3.869427 7.136892 1.093951 8.263488 2.181916 8.868196 7.883157 7.810557 7.156881 6.190807 2.554445 9.711961 4.962425 0.000000 2.667145 6.055243 8.257776 6.137432 6.872660 2.108775 9.717952 7.524109 8.231326 3.872678 8.027693 5.362166 7.542756 3.446192 7.776713 3.320827 9.026327 2.184217 8.575539 1.095108 9.493526 7.902387 7.899886 9.306585 7.958243 4.361101 7.186121 4.199660 9.443603 8.674495 0.000000 8.421336 7.934399 6.007520 9.573606 6.163455 10.244145 2.090499 8.119680 7.484498 8.831341 3.865583 8.768928 5.356206 8.184426 3.431736 9.833189 3.306641 8.681725 2.190040 9.702143 1.095916 9.212767 7.875177 7.929545 7.848161 7.540096 4.364982 10.469620 4.177787 2.528694 10.240932 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4110844 0.1758506 0.1401293</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= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 57765 LenC2= 9371 LenP2D= 29900.</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= 232 RedAO= T EigKep= 1.33D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32.</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">-1048.75569094528</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.67144406905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.084246876231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.91807516755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246631098503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.97263500158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054559834026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02544039743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052805395852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02763294205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002192544615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02788197342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000249031374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02795387885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071905430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02796232308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008444231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02803882244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076499361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02803846599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000356455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02803917407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000708082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02803927027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02803930775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02803931188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02803931207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02803931206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.02803931208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1049.02803931</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.045315665583e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.642885465099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.954767718478e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=371777328.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182870 IEndB=      182870 NGot=   402653184 MDV=    37200409</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200409 LenY=    37146144</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.11911289e-01 -5.90578131e-01 6.08963197e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">9 8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009850475 0.016058247 0.053676311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010308348 -0.002346560 0.014453493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014672896 -0.004149778 -0.008655252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029273240 0.021720749 -0.060060894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043983104 0.033672843 0.037970665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008599046 0.002626707 -0.004501970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008235242 -0.004859105 -0.006899478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004740271 -0.013800663 -0.000709847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005956468 -0.014731541 0.002898405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000826243 0.001144468 -0.009829551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002344487 -0.000111683 0.001140337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027128445 -0.010286022 0.043888473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036479179 -0.023318463 -0.028760637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005593286 -0.003488947 0.006596249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007344005 0.004592258 0.006349376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001167079 0.001809157 -0.005878695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001305369 -0.006094680 -0.002356635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010746167 -0.009627896 -0.039157673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004211442 0.009145871 -0.000214253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002034644 0.000440119 -0.002117640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005402350 0.000263288 -0.003145009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005928734 -0.001701011 -0.000272771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000347069 -0.002232441 0.003717765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006301383 -0.000885605 0.000400984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001331820 -0.003242562 -0.004091629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004065453 0.002786659 -0.000977613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000801421 -0.000860516 0.000235499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001079690 0.000200311 0.002457868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488185 0.005126825 0.001317685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001139158 0.003644980 0.000339211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003089527 -0.001068300 0.001447086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001330395 -0.000426709 0.000740141</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060060894</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015136708</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05110209380</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05118448009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082386287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05118322858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001251511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05114307125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040157323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05114131303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001758227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05114364937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002336340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05114364603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05114366761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05114366902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05114366913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05114366916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05114366915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1049.05114367</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.044324782655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.569840190973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.918864148106e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=371777328.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182870 IEndB=      182870 NGot=   402653184 MDV=    37200409</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200409 LenY=    37146144</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="232">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-24.295263 -18.828160 -18.828095 -18.781895 -18.780888 -14.028518 -14.019262 -10.053167 -10.052719 -10.016735 -9.985755 -9.984528 -9.966823 -9.961354 -9.959744 -9.959685 -9.959363 -9.952147 -9.951224 -9.946685 -9.938428 -1.124658 -1.033453 -1.025590 -0.956374 -0.950436 -0.894975 -0.885526 -0.774873 -0.764510 -0.741373 -0.727132 -0.716665 -0.652491 -0.623310 -0.604984 -0.594448 -0.585026 -0.547931 -0.532218 -0.513032 -0.503377 -0.483427 -0.473634 -0.473033 -0.461877 -0.455581 -0.445653 -0.432450 -0.427483 -0.418689 -0.415118 -0.413111 -0.396345 -0.395168 -0.389765 -0.384569 -0.374522 -0.373744 -0.364017 -0.355965 -0.348892 -0.344317 -0.332030 -0.321408 -0.284359 -0.282780 -0.279637 -0.276449 -0.262584 -0.256420 -0.255697 -0.251248 -0.225321 -0.218406 -0.114794 -0.111170 -0.079658 -0.078660 -0.023736 -0.022870 0.016178 0.030149 0.044953 0.071940 0.074083 0.077761 0.086647 0.092251 0.106263 0.117452 0.122899 0.128077 0.131522 0.137269 0.140691 0.149538 0.157565 0.160962 0.166082 0.174424 0.184716 0.189511 0.195576 0.207997 0.216949 0.219375 0.223739 0.233441 0.239925 0.245355 0.251571 0.254166 0.260654 0.263900 0.267136 0.287810 0.290819 0.295027 0.303594 0.310528 0.317429 0.319107 0.322689 0.328658 0.333454 0.340539 0.349197 0.353400 0.363120 0.366344 0.372238 0.374745 0.379462 0.380241 0.383766 0.392151 0.398891 0.404404 0.411162 0.417544 0.427268 0.440482 0.445636 0.454787 0.462569 0.472124 0.492250 0.504901 0.535817 0.542274 0.552054 0.560633 0.584158 0.596488 0.605833 0.609091 0.611324 0.616237 0.621853 0.635008 0.650410 0.665179 0.693777 0.705241 0.715926 0.726154 0.748089 0.769815 0.792955 0.806812 0.811971 0.844453 0.852195 0.864316 0.880298 0.880669 0.889526 0.895963 0.912850 0.920642 0.928432 0.940545 0.948856 0.969673 0.974001 0.984658 1.019411 1.036238 1.052794 1.064100 1.080972 1.094302 1.112799 1.117790 1.165488 1.178954 1.209616 1.234521 1.251874 1.283328 1.291232 1.337895 1.402867 1.446714 1.460781 1.643791 1.712898 1.757424 1.795708 1.910896 22.252864 22.274058 22.430674 22.443816 22.455921 22.538965 22.539873 22.559246 22.572862 22.579365 22.626017 22.632039 22.694345 22.701271 31.487613 31.496474 41.490313 41.508930 41.533221 41.554407 52.968654</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">37.167792 29.115115 29.115474 29.116988 29.116697 22.046609 22.046506 15.956148 15.956411 15.956557 15.958368 15.957863 15.954453 15.954281 15.953321 15.955900 15.954322 15.953180 15.953059 15.954710 15.955076 3.668103 2.455657 2.508928 2.772793 2.836957 1.844109 1.830449 1.756214 1.751369 1.730983 1.807794 1.727612 1.787232 1.702600 1.680351 1.688781 1.746754 1.934907 1.647111 1.639120 1.354824 1.519966 1.491630 1.416641 2.112589 1.525451 1.635678 1.765859 1.668906 1.802796 1.767756 2.130975 1.396786 1.553880 1.468602 1.545618 1.413219 1.665578 1.393495 1.808118 1.524392 2.861620 2.272871 2.125652 1.712361 1.756841 2.062777 1.978464 1.296014 2.155487 1.974362 2.457988 2.008863 1.919677 1.813046 1.810001 1.757136 1.616942 2.072572 2.030890 2.343184 2.732252 2.236568 1.490904 1.992486 1.952093 1.356592 1.245072 1.316104 1.428741 1.729848 1.582366 1.570957 1.437383 1.573679 1.468611 2.339835 1.440629 1.628128 1.424604 1.562535 1.847972 1.916896 1.621048 1.347237 1.540575 1.650258 2.141216 1.201568 1.483674 1.400704 1.366043 1.096647 1.232553 1.441360 1.823059 1.388931 1.730059 1.448759 1.659512 1.377054 1.628832 1.859199 1.781587 2.076741 1.929526 1.873609 1.804228 2.075535 2.361458 2.311103 2.283527 2.182891 2.047747 1.677287 1.568998 1.957480 2.173577 2.177647 2.138712 1.921315 2.330701 2.006951 1.840685 1.946813 3.027329 1.930405 2.098840 2.761533 2.260387 2.435341 2.997946 3.002512 2.227918 2.609212 2.335242 2.145625 2.268500 2.147952 2.114217 2.094799 2.228305 2.386050 2.525516 2.710866 2.528801 2.438817 2.591478 2.773322 2.548042 2.776233 2.824928 2.796427 2.816872 2.820194 3.228342 2.875402 2.634993 2.924940 2.729820 2.889447 2.850328 2.927150 2.916906 2.861812 3.039317 2.819284 3.034051 2.945943 2.906035 2.675707 2.689925 2.824297 2.987516 2.837884 2.925377 2.899089 2.963012 2.820146 2.955014 3.055300 3.059459 3.232069 3.585897 3.527244 5.032668 5.168181 5.369546 5.293706 6.420637 57.408244 57.408877 57.407792 57.408351 57.407384 57.397919 57.399574 57.395187 57.387468 57.401602 57.395810 57.392293 57.386523 57.385245 80.069231 80.069425 105.850516 105.846422 105.840273 105.838931 135.434871</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.044324782655D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7057.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T23:28:47.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.152958 -0.246116 -0.271433 -0.191732 -0.237361 0.010638 0.009620 -0.306389 -0.299499 0.341311 0.221178 0.143378 0.239295 -0.420733 -0.267145 -0.462779 -0.416420 0.332716 -0.177126 -0.424045 -0.318244 0.234951 0.266539 0.231641 0.254827 0.321795 0.274694 0.269677 0.280440 0.243675 0.265609 0.249995</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="70">-14.02852 -14.01926 -10.05317 -10.05272 -10.01674 -9.98576 -9.98453 -9.96682 -9.96135 -9.95974 -9.95968 -9.95936 -9.95215 -9.95122 -9.94669 -9.93843 -1.12466 -1.03345 -1.02559 -0.95637 -0.95044 -0.89497 -0.88553 -0.77487 -0.76451 -0.74137 -0.72713 -0.71666 -0.65249 -0.62331 -0.60498 -0.59445 -0.58503 -0.54793 -0.53222 -0.51303 -0.50338 -0.48343 -0.47363 -0.47303 -0.46188 -0.45558 -0.44565 -0.43245 -0.42748 -0.41869 -0.41512 -0.41311 -0.39634 -0.39517 -0.38976 -0.38457 -0.37452 -0.37374 -0.36402 -0.35597 -0.34889 -0.34432 -0.33203 -0.32141 -0.28436 -0.28278 -0.27964 -0.27645 -0.26258 -0.25642 -0.25570 -0.25125 -0.22532 -0.21841</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.11479 -0.11117 -0.07966 -0.07866 -0.02374 -0.02287 0.01618 0.03015 0.04495 0.07194 0.07408 0.07776 0.08665 0.09225 0.10626 0.11745 0.12290 0.12808 0.13152 0.13727 0.14069 0.14954 0.15757 0.16096 0.16608 0.17442 0.18472 0.18951 0.19558 0.20800 0.21695 0.21938 0.22374 0.23344 0.23992 0.24536 0.25157 0.25417 0.26065 0.26390 0.26714 0.28781 0.29082 0.29503 0.30359 0.31053 0.31743 0.31911 0.32269 0.32866 0.33345 0.34054 0.34920 0.35340 0.36312 0.36634 0.37224 0.37474 0.37946 0.38024 0.38377 0.39215 0.39889 0.40440 0.41116 0.41754 0.42727 0.44048 0.44564 0.45479 0.46257 0.47212 0.49225 0.50490 0.53582 0.54227 0.55205 0.56063 0.58416 0.59649 0.60583 0.60909 0.61132 0.61624 0.62185 0.63501 0.65041 0.66518 0.69378 0.70524 0.71593 0.72615 0.74809 0.76981 0.79296 0.80681 0.81197 0.84445 0.85219 0.86432 0.88030 0.88067 0.88953 0.89596 0.91285 0.92064 0.92843 0.94055 0.94886 0.96967 0.97400 0.98466 1.01941 1.03624 1.05279 1.06410 1.08097 1.09430 1.11280 1.11779 1.16549 1.17895 1.20962 1.23452 1.25187 1.28333 1.29123 1.33789 1.40287 1.44671 1.46078 1.64379 1.71290 1.75742 1.79571 1.91090 22.25286 22.27406 22.43067 22.44382 22.45592 22.53897 22.53987 22.55925 22.57286 22.57936 22.62602 22.63204 22.69435 22.70127 31.48761 31.49647 41.49031 41.50893 41.53322 41.55441 52.96865</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="232">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="232">-24.29526 -18.82816 -18.82809 -18.78190 -18.78089 -14.02852 -14.01926 -10.05317 -10.05272 -10.01674 -9.98576 -9.98453 -9.96682 -9.96135 -9.95974 -9.95968 -9.95936 -9.95215 -9.95122 -9.94669 -9.93843 -1.12466 -1.03345 -1.02559 -0.95637 -0.95044 -0.89497 -0.88553 -0.77487 -0.76451 -0.74137 -0.72713 -0.71666 -0.65249 -0.62331 -0.60498 -0.59445 -0.58503 -0.54793 -0.53222 -0.51303 -0.50338 -0.48343 -0.47363 -0.47303 -0.46188 -0.45558 -0.44565 -0.43245 -0.42748 -0.41869 -0.41512 -0.41311 -0.39634 -0.39517 -0.38976 -0.38457 -0.37452 -0.37374 -0.36402 -0.35597 -0.34889 -0.34432 -0.33203 -0.32141 -0.28436 -0.28278 -0.27964 -0.27645 -0.26258 -0.25642 -0.25570 -0.25125 -0.22532 -0.21841 -0.11479 -0.11117 -0.07966 -0.07866 -0.02374 -0.02287 0.01618 0.03015 0.04495 0.07194 0.07408 0.07776 0.08665 0.09225 0.10626 0.11745 0.12290 0.12808 0.13152 0.13727 0.14069 0.14954 0.15757 0.16096 0.16608 0.17442 0.18472 0.18951 0.19558 0.20800 0.21695 0.21938 0.22374 0.23344 0.23992 0.24536 0.25157 0.25417 0.26065 0.26390 0.26714 0.28781 0.29082 0.29503 0.30359 0.31053 0.31743 0.31911 0.32269 0.32866 0.33345 0.34054 0.34920 0.35340 0.36312 0.36634 0.37224 0.37474 0.37946 0.38024 0.38377 0.39215 0.39889 0.40440 0.41116 0.41754 0.42727 0.44048 0.44564 0.45479 0.46257 0.47212 0.49225 0.50490 0.53582 0.54227 0.55205 0.56063 0.58416 0.59649 0.60583 0.60909 0.61132 0.61624 0.62185 0.63501 0.65041 0.66518 0.69378 0.70524 0.71593 0.72615 0.74809 0.76981 0.79296 0.80681 0.81197 0.84445 0.85219 0.86432 0.88030 0.88067 0.88953 0.89596 0.91285 0.92064 0.92843 0.94055 0.94886 0.96967 0.97400 0.98466 1.01941 1.03624 1.05279 1.06410 1.08097 1.09430 1.11280 1.11779 1.16549 1.17895 1.20962 1.23452 1.25187 1.28333 1.29123 1.33789 1.40287 1.44671 1.46078 1.64379 1.71290 1.75742 1.79571 1.91090 22.25286 22.27406 22.43067 22.44382 22.45592 22.53897 22.53987 22.55925 22.57286 22.57936 22.62602 22.63204 22.69435 22.70127 31.48761 31.49647 41.49031 41.50893 41.53322 41.55441 52.96865</array>
                        <matrix cols="232"
                                dataType="xsd:double"
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                               delimiter="|"
                               dictRef="x:label"
                               size="232">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.186863 -0.280560 -0.279558 -0.236246 -0.259463 0.002549 0.000713 -0.233799 -0.314971 0.225896 0.224762 0.226398 0.229786 -0.380423 -0.258292 -0.407506 -0.418619 0.330606 -0.177173 -0.407154 -0.313575 0.236517 0.250477 0.231895 0.252529 0.335755 0.280024 0.285980 0.280063 0.241131 0.269073 0.250049</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">9.17858761e-01 -4.47955685e-01 5.82595159e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3330 -1.1386 1.4808</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9886</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.8533 0.9056 -0.5559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.4936 20.4155 -7.9219 5.8533 0.9056 -0.5559</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.8117 -32.2884 -1.2059 40.1611 45.2152 65.3763 -16.2694 -0.0368 9.1950 9.0008</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7426.1589 -2044.6760 -893.4487 334.0008 202.5144 42.2183 -227.9080 187.1045 -237.4706 -1390.7135 -1398.7049 -552.6362 -47.2959 -11.9783 -2.9081</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1049.0511437</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.844E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.84E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.2886841,15.1784172,-5.8897332,4.3517732,0.6733055,-0.4133256</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11F1N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9178588 -0.4479557 0.5825952</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-2.03871568"
                        y3="2.60452154"
                        z3="2.21903672">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000044511 0.000063541 0.000087318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000133301 0.000062478 -0.000033961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000030166 0.000106810 0.000034378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000049338 -0.000018743 -0.000017046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000012837 0.000028026 0.000022990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023869 0.000004196 -0.000027854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005165 0.000004474 0.000012345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021404 -0.000064853 0.000019720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007027 -0.000070733 -0.000033787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000050330 0.000028320 0.000033023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014439 0.000011693 -0.000004720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000142285 -0.000061590 0.000015955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027122 -0.000134637 -0.000027349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018751 -0.000010747 0.000014942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001906 -0.000007479 -0.000005320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020933 -0.000014224 -0.000003360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000024978 0.000019171 -0.000044327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000032798 -0.000067134 -0.000080242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009411 0.000014443 0.000012455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014264 0.000030965 0.000029633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000041307 -0.000020930 -0.000000137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003212 0.000016474 -0.000018770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014236 0.000018041 -0.000004967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010200 0.000033256 0.000009275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018189 0.000015623 0.000006527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006358 0.000017132 -0.000004157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000656 -0.000001418 0.000004164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000015990 -0.000001404 -0.000006953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000017010 0.000000666 0.000013999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002760 0.000003540 0.000002577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000292 -0.000007141 0.000000192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010168 0.000002184 -0.000006546</array>
                     </property>
                  </atom>
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                        x3="-1.05179022"
                        y3="-1.68471438"
                        z3="-0.17880306"/>
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                        x3="1.86218931"
                        y3="-2.0724781"
                        z3="-0.14718444"/>
                  <atom elementType="O"
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                        x3="-2.82083181"
                        y3="-2.04893679"
                        z3="-1.65655023"/>
                  <atom elementType="O"
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                        x3="1.24334949"
                        y3="-0.70810305"
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                        x3="-4.55188129"
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                        z3="-0.29749264"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.65724105"
                        y3="0.6345677"
                        z3="-1.56493941"/>
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                        id="a8"
                        x3="-0.39970041"
                        y3="-2.94027247"
                        z3="-0.61728115"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.84948324"
                        y3="-3.08701135"
                        z3="0.24090024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.78247644"
                        y3="-0.05927091"
                        z3="-0.22957694"/>
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                        x3="2.96075744"
                        y3="0.03780359"
                        z3="0.09832459"/>
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                        x3="-2.26567257"
                        y3="-1.34635181"
                        z3="-0.7798497"/>
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                        y3="-0.90881286"
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                        z3="0.78502968"/>
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                        z3="-0.73649826"/>
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                        x3="3.72354032"
                        y3="-0.22815788"
                        z3="-1.07027166"/>
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                        id="a18"
                        x3="-2.67451658"
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                        z3="1.21980138"/>
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                        x3="4.13891831"
                        y3="2.15925083"
                        z3="0.28455133"/>
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                        x3="-3.88834965"
                        y3="2.32190932"
                        z3="0.67715637"/>
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                        x3="4.85110651"
                        y3="1.80699209"
                        z3="-0.88705045"/>
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                        y3="-0.07440265"
                        z3="-1.51804749"/>
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                        y3="-1.16028897"
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                        z3="1.02740477"/>
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                        id="a32"
                        x3="5.60708222"
                        y3="2.47910897"
                        z3="-1.30870379"/>
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               <bondArray>
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                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
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                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
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                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.1592031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11FN2O4/c15-12-6-11(8-17-9-12)14(19)21-5-4-20-13(18)10-2-1-3-16-7-10/h1-3,6-9H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,21,9,8,14,17,16,20,11,10,18,13,12,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.1,19.1/rA:32FOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s2;s3s8;;;s2s4s10;s3s5s11;s10;s11;s6s10;s7s11;s1s14;s15;s6s18;s7s19;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216816</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11FN2O4)]</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="-2.03872"
                        y3="2.60452"
                        z3="2.21904"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.05179"
                        y3="-1.68471"
                        z3="-0.1788"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.86219"
                        y3="-2.07248"
                        z3="-0.14718"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.82083"
                        y3="-2.04894"
                        z3="-1.65655"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.24335"
                        y3="-0.7081"
                        z3="1.6557"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.55188"
                        y3="1.63329"
                        z3="-0.29749"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.65724"
                        y3="0.63457"
                        z3="-1.56494"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3997"
                        y3="-2.94027"
                        z3="-0.61728"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.84948"
                        y3="-3.08701"
                        z3="0.2409"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.78248"
                        y3="-0.05927"
                        z3="-0.22958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.96076"
                        y3="0.0378"
                        z3="0.09833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.26567"
                        y3="-1.34635"
                        z3="-0.77985"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.94086"
                        y3="-0.90881"
                        z3="0.63287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.09143"
                        y3="0.65319"
                        z3="0.78503"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.17802"
                        y3="1.25935"
                        z3="0.7862"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.00068"
                        y3="0.46536"
                        z3="-0.7365"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.72354"
                        y3="-0.22816"
                        z3="-1.07027"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.67452"
                        y3="1.85131"
                        z3="1.2198"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.13892"
                        y3="2.15925"
                        z3="0.28455"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.88835"
                        y3="2.32191"
                        z3="0.67716"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.85111"
                        y3="1.80699"
                        z3="-0.88705"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.08911"
                        y3="-3.7912"
                        z3="-0.46059"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.15878"
                        y3="-2.8712"
                        z3="-1.69276"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.3316"
                        y3="-4.05954"
                        z3="0.04921"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.60719"
                        y3="-2.97329"
                        z3="1.3116"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.1526"
                        y3="0.28096"
                        z3="1.20684"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.59647"
                        y3="1.47538"
                        z3="1.68826"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.54421"
                        y3="-0.0744"
                        z3="-1.51805"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.57995"
                        y3="-1.16029"
                        z3="-1.62403"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.33656"
                        y3="3.11229"
                        z3="0.78394"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.33327"
                        y3="3.25926"
                        z3="1.0274"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.60708"
                        y3="2.47911"
                        z3="-1.3087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <formula concise="C14H11FN2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.1592031999998</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/C14H11FN2O4/c15-12-6-11(8-17-9-12)14(19)21-5-4-20-13(18)10-2-1-3-16-7-10/h1-3,6-9H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,21,9,8,14,17,16,20,11,10,18,13,12,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.1,19.1/rA:32FOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s2;s3s8;;;s2s4s10;s3s5s11;s10;s11;s6s10;s7s11;s1s14;s15;s6s18;s7s19;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s21;/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-24862.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=000216816-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">000216816</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">19 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">1 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000227 0.000054 0.036942 0.014340</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.304348e-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">1557.6001288914</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-2.038716"
                                 y3="2.604522"
                                 z3="2.219037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.05179"
                                 y3="-1.684714"
                                 z3="-0.178803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.862189"
                                 y3="-2.072478"
                                 z3="-0.147184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.820832"
                                 y3="-2.048937"
                                 z3="-1.65655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.243349"
                                 y3="-0.708103"
                                 z3="1.6557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.551881"
                                 y3="1.63329"
                                 z3="-0.297493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.657241"
                                 y3="0.634568"
                                 z3="-1.564939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3997"
                                 y3="-2.940272"
                                 z3="-0.617281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.849483"
                                 y3="-3.087011"
                                 z3="0.2409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.782476"
                                 y3="-0.059271"
                                 z3="-0.229577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.960757"
                                 y3="0.037804"
                                 z3="0.098325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.265673"
                                 y3="-1.346352"
                                 z3="-0.77985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.940855"
                                 y3="-0.908813"
                                 z3="0.632867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.091431"
                                 y3="0.653185"
                                 z3="0.78503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.178015"
                                 y3="1.259348"
                                 z3="0.786201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.000675"
                                 y3="0.465355"
                                 z3="-0.736498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.72354"
                                 y3="-0.228158"
                                 z3="-1.070272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.674517"
                                 y3="1.851314"
                                 z3="1.219801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.138918"
                                 y3="2.159251"
                                 z3="0.284551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.88835"
                                 y3="2.321909"
                                 z3="0.677156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.851107"
                                 y3="1.806992"
                                 z3="-0.88705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.089112"
                                 y3="-3.791199"
                                 z3="-0.460592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.158779"
                                 y3="-2.871196"
                                 z3="-1.692757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.331596"
                                 y3="-4.059544"
                                 z3="0.049212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.607186"
                                 y3="-2.973293"
                                 z3="1.311599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.152595"
                                 y3="0.280958"
                                 z3="1.206837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.596472"
                                 y3="1.475376"
                                 z3="1.688263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.544208"
                                 y3="-0.074403"
                                 z3="-1.518047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.579952"
                                 y3="-1.160289"
                                 z3="-1.624025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.33656"
                                 y3="3.112288"
                                 z3="0.783939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.333272"
                                 y3="3.259263"
                                 z3="1.027405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.607082"
                                 y3="2.479109"
                                 z3="-1.308704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H11FN2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.1592031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11FN2O4/c15-12-6-11(8-17-9-12)14(19)21-5-4-20-13(18)10-2-1-3-16-7-10/h1-3,6-9H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,21,9,8,14,17,16,20,11,10,18,13,12,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.1,19.1/rA:32FOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s2;s3s8;;;s2s4s10;s3s5s11;s10;s11;s6s10;s7s11;s1s14;s15;s6s18;s7s19;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.012106 0.000000 6.533788 2.939836 0.000000 6.106272 2.333646 4.920307 0.000000 4.697104 3.096261 2.344115 5.411691 0.000000 3.686762 4.824300 7.409157 4.289797 6.548418 0.000000 7.939461 6.316128 4.141309 7.945512 4.881592 9.349427 0.000000 6.440172 1.481185 2.467833 2.781445 3.584499 6.185494 6.264997 0.000000 6.681936 2.399464 1.485079 4.260179 2.795710 7.193458 5.622297 1.522651 0.000000 3.693871 2.374851 5.062875 2.448774 4.492496 2.449524 7.590388 3.758737 4.751809 0.000000 6.006679 4.375432 2.391739 6.392249 2.435423 7.690382 2.449619 4.546834 3.773894 5.753405 0.000000 4.965303 1.396158 4.238723 1.253168 4.318854 3.786513 7.243421 2.459444 3.711606 1.492134 5.477467 0.000000 5.540437 3.196366 1.403134 5.405088 1.254188 7.034449 3.819834 3.341840 2.467646 4.876001 1.490644 4.458933 0.000000 2.422162 2.734154 4.891766 3.714135 3.705662 2.861167 7.146137 4.212050 4.788958 1.419353 5.135646 2.545065 4.326930 0.000000 5.574656 5.243089 3.701847 7.273098 2.893065 7.814443 2.847160 5.692681 4.960872 6.188539 1.418642 6.235056 2.500999 5.304196 0.000000 4.142524 3.691848 6.415689 2.925780 5.882126 1.364048 8.699107 4.957775 6.090866 1.419933 7.024334 2.508863 6.250222 2.448579 7.381235 0.000000 7.214376 5.071494 2.778171 6.818194 3.716533 8.517322 1.364107 4.955993 4.260565 6.562281 1.420631 6.099621 2.557722 6.167074 2.440648 7.762465 0.000000 1.403580 4.134348 6.151950 4.848377 4.700032 2.423677 7.936619 5.613284 6.145232 2.400560 6.025184 3.793524 5.409663 1.401616 5.898353 2.739833 7.106601 0.000000 6.488734 6.475663 4.824668 8.361509 4.299545 8.726133 2.452332 6.886036 6.192379 7.286416 2.433779 7.378414 3.790227 6.429305 1.408834 8.376443 2.776294 6.884215 0.000000 2.424544 4.983148 7.284152 5.068538 6.039276 1.365434 8.994511 6.444905 7.203735 2.777614 7.243097 4.267562 6.664770 2.454627 7.146638 2.336199 8.215669 1.410430 8.038509 0.000000 7.599572 6.894767 4.952910 8.620845 5.080079 9.423053 1.368099 7.083803 6.421568 7.885861 2.770273 7.784833 4.260905 7.233668 2.428769 8.954144 2.333841 7.815101 1.415609 8.893255 0.000000 6.999100 2.125577 3.429636 2.732151 4.407329 6.437581 7.336727 1.106308 2.178560 4.104648 5.601347 2.731940 4.322557 4.723216 6.728365 5.164453 6.019019 6.097145 7.955840 6.819112 8.173605 0.000000 6.987116 2.120676 2.666657 2.786386 4.225766 6.444882 5.958252 1.104293 2.191392 4.114803 4.626204 2.756365 3.697017 4.721846 5.860104 5.177564 4.737672 6.092129 6.905458 6.818690 6.901707 1.797263 0.000000 7.776691 3.372290 2.066042 4.918823 3.717627 8.194136 5.974955 2.166649 1.102269 5.745041 4.409630 4.581386 3.261741 5.870976 5.678294 7.037412 4.653403 7.235846 6.827141 8.268319 6.905055 2.488320 2.582217 0.000000 6.239893 2.575643 2.124747 4.627705 2.377855 7.101110 6.139550 2.176118 1.103647 4.728272 4.009743 3.908250 2.549790 4.550951 4.980005 6.103391 4.787561 5.835652 6.314346 6.975065 6.759885 2.585935 3.102141 1.816131 0.000000 2.684904 2.407078 4.057210 4.050976 2.630640 3.955623 6.446858 3.777642 4.035414 2.198989 4.267035 2.798929 3.363693 1.094480 4.459637 3.452841 5.405656 2.186877 5.690229 3.454041 6.538928 4.400774 4.396748 5.133348 3.701075 0.000000 4.800173 5.175125 4.061441 7.277069 2.568965 7.420722 3.941707 5.812962 5.095312 5.913234 2.174217 6.139559 2.688504 4.844405 1.094795 7.100842 3.432466 5.305102 2.194819 6.617543 3.438835 6.777752 6.157548 5.909462 4.887718 3.964077 0.000000 5.236404 4.072304 6.849342 2.624499 6.630993 2.099054 9.228841 5.118743 6.423520 2.182678 7.677874 2.711920 6.883220 3.442334 8.168303 1.094343 8.281292 3.834050 9.145231 3.315325 9.602591 5.183674 5.204283 7.270675 6.553420 4.365125 7.979445 0.000000 7.778969 4.880238 2.442101 6.462259 4.052256 8.700028 2.094172 4.474316 3.826965 6.605847 2.187537 5.909195 2.800614 6.423147 3.438806 7.803610 1.093676 7.501699 3.869684 8.555505 3.311151 5.484106 4.112181 4.032432 4.554362 5.699822 4.345712 8.197094 0.000000 6.554500 7.278215 5.819906 9.155462 4.992325 9.075313 3.429163 7.812110 7.133436 7.859178 3.437347 8.118768 4.683106 6.882315 2.185319 8.878484 3.869428 7.136892 1.093952 8.263489 2.181917 8.868196 7.883158 7.810557 7.156881 6.190807 2.554445 9.711961 4.962425 0.000000 2.667145 6.055243 8.257776 6.137432 6.872660 2.108775 9.717952 7.524109 8.231326 3.872679 8.027692 5.362166 7.542757 3.446192 7.776713 3.320828 9.026327 2.184217 8.575539 1.095108 9.493527 7.902387 7.899886 9.306585 7.958244 4.361101 7.186121 4.199661 9.443603 8.674495 0.000000 8.421337 7.934398 6.007520 9.573606 6.163455 10.244144 2.090499 8.119679 7.484498 8.831340 3.865584 8.768929 5.356205 8.184426 3.431736 9.833190 3.306641 8.681725 2.190040 9.702143 1.095916 9.212767 7.875177 7.929546 7.848161 7.540096 4.364982 10.469620 4.177787 2.528695 10.240932 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11FN2O4</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="2.269086"
                                 y3="-3.047278"
                                 z3="1.243563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.01063"
                                 y3="1.694122"
                                 z3="0.215642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.908849"
                                 y3="1.917655"
                                 z3="0.47891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.684381"
                                 y3="2.546755"
                                 z3="-1.16909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.148331"
                                 y3="0.128674"
                                 z3="1.788884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.609148"
                                 y3="-1.282962"
                                 z3="-0.99329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.683224"
                                 y3="-0.40546"
                                 z3="-1.535145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.293951"
                                 y3="2.989946"
                                 z3="0.182157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.911523"
                                 y3="2.827313"
                                 z3="1.098043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.789898"
                                 y3="0.234363"
                                 z3="-0.370213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.920858"
                                 y3="-0.225338"
                                 z3="0.156674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.20116"
                                 y3="1.598561"
                                 z3="-0.507382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.906188"
                                 y3="0.578042"
                                 z3="0.896299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.178813"
                                 y3="-0.768911"
                                 z3="0.426392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.059514"
                                 y3="-1.600814"
                                 z3="0.475082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.996076"
                                 y3="-0.066095"
                                 z3="-1.056559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.753896"
                                 y3="0.324793"
                                 z3="-0.854066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.824491"
                                 y3="-2.011973"
                                 z3="0.475639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.01511"
                                 y3="-2.365985"
                                 z3="-0.222172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.022569"
                                 y3="-2.250753"
                                 z3="-0.229277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.800728"
                                 y3="-1.729946"
                                 z3="-1.213236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.96171"
                                 y3="3.793214"
                                 z3="0.546542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.001975"
                                 y3="3.217649"
                                 z3="-0.857093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.435758"
                                 y3="3.790127"
                                 z3="1.212781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.608318"
                                 y3="2.425976"
                                 z3="2.080403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.251997"
                                 y3="-0.576927"
                                 z3="0.975975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.423363"
                                 y3="-2.03609"
                                 z3="1.252529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.478298"
                                 y3="0.698597"
                                 z3="-1.673238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.671794"
                                 y3="1.38152"
                                 z3="-1.123725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.153376"
                                 y3="-3.429873"
                                 z3="-0.00827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.517027"
                                 y3="-3.226665"
                                 z3="-0.180602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.555188"
                                 y3="-2.289921"
                                 z3="-1.777373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H11FN2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.1592031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11FN2O4/c15-12-6-11(8-17-9-12)14(19)21-5-4-20-13(18)10-2-1-3-16-7-10/h1-3,6-9H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,21,9,8,14,17,16,20,11,10,18,13,12,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.1,19.1/rA:32FOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s2;s3s8;;;s2s4s10;s3s5s11;s10;s11;s6s10;s7s11;s1s14;s15;s6s18;s7s19;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4110844 0.1758506 0.1401293</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= 11026 NPrTT= 57765 LenC2= 9371 LenP2D= 29900.</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= 232 RedAO= T EigKep= 1.33D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32.</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">-1048.77323738548</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.58909604382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.184141341662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.92592931813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.336833274309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.99241755460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066488236472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.04810774138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055690186777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05084872262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002740981244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05105878586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210063234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05111454532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055759458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05112669047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012145156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05109012268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036567790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05108979659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000326088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05109040031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000603718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05109045888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05109050941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05109051073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05109051077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05109051082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.05109051086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1049.05109051</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.044325181415e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.569840901401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.918864500583e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=371777708.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183250 IEndB=      183250 NGot=   402653184 MDV=    37200029</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200029 LenY=    37145764</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652628 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=371604159.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.19D-14 1.01D-09 XBig12= 4.29D+02 8.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.19D-14 1.01D-09 XBig12= 1.62D+02 2.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.19D-14 1.01D-09 XBig12= 9.91D-01 8.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.19D-14 1.01D-09 XBig12= 1.10D-03 3.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.19D-14 1.01D-09 XBig12= 2.41D-07 5.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.19D-14 1.01D-09 XBig12= 1.77D-11 5.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.19D-14 1.01D-09 XBig12= 1.66D-15 3.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 494 with 99 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 172.59 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">184.860 4.671 209.516 6.752 -11.822 123.393</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">318.927 4.747 418.477 16.342 -64.320 259.916</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">PT2253.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T23:38:18.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-24.29526 -18.82817 -18.82808 -18.78190 -18.78088 -14.02852 -14.01925 -10.05317 -10.05271 -10.01674 -9.98575 -9.98452 -9.96682 -9.96135 -9.95974 -9.95967 -9.95934 -9.95213 -9.95123 -9.94668 -9.93842 -1.12466 -1.03346 -1.02559 -0.95637 -0.95044 -0.89497 -0.88551 -0.77488 -0.76451 -0.74137 -0.72713 -0.71666 -0.65249 -0.62331 -0.60498 -0.59444 -0.58502 -0.54793 -0.53221 -0.51303 -0.50337 -0.48343 -0.47363 -0.47302 -0.46188 -0.45558 -0.44565 -0.43245 -0.42748 -0.41869 -0.41512 -0.41311 -0.39634 -0.39517 -0.38976 -0.38457 -0.37452 -0.37375 -0.36401 -0.35597 -0.34889 -0.34432 -0.33203 -0.32140 -0.28436 -0.28278 -0.27964 -0.27645 -0.26258 -0.25642 -0.25570 -0.25125 -0.22532 -0.21840</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.11480 -0.11116 -0.07966 -0.07865 -0.02374 -0.02287 0.01619 0.03015 0.04495 0.07194 0.07407 0.07777 0.08666 0.09228 0.10626 0.11746 0.12291 0.12808 0.13153 0.13728 0.14070 0.14955 0.15756 0.16097 0.16608 0.17444 0.18472 0.18953 0.19560 0.20802 0.21697 0.21938 0.22375 0.23345 0.23995 0.24538 0.25158 0.25418 0.26066 0.26393 0.26716 0.28782 0.29084 0.29504 0.30364 0.31053 0.31747 0.31910 0.32269 0.32872 0.33347 0.34056 0.34921 0.35342 0.36314 0.36635 0.37225 0.37477 0.37945 0.38024 0.38378 0.39216 0.39893 0.40442 0.41117 0.41755 0.42729 0.44051 0.44566 0.45479 0.46258 0.47213 0.49227 0.50491 0.53582 0.54228 0.55206 0.56064 0.58416 0.59647 0.60584 0.60910 0.61132 0.61626 0.62184 0.63502 0.65042 0.66519 0.69379 0.70525 0.71594 0.72616 0.74811 0.76981 0.79295 0.80681 0.81197 0.84447 0.85220 0.86431 0.88029 0.88066 0.88956 0.89596 0.91287 0.92064 0.92845 0.94054 0.94886 0.96968 0.97401 0.98467 1.01943 1.03626 1.05284 1.06413 1.08098 1.09431 1.11282 1.11781 1.16552 1.17895 1.20962 1.23453 1.25188 1.28332 1.29123 1.33795 1.40284 1.44670 1.46080 1.64379 1.71289 1.75743 1.79569 1.91090 22.25287 22.27407 22.43067 22.44383 22.45592 22.53897 22.53988 22.55925 22.57287 22.57938 22.62602 22.63205 22.69435 22.70128 31.48761 31.49649 41.49031 41.50894 41.53322 41.55441 52.96865</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="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.186861 -0.280573 -0.279609 -0.236253 -0.259517 0.002544 0.000695 -0.233721 -0.314887 0.226002 0.224776 0.226386 0.229885 -0.380587 -0.258278 -0.407582 -0.418589 0.330622 -0.177147 -0.407173 -0.313609 0.236496 0.250445 0.231868 0.252492 0.335885 0.279982 0.286014 0.280043 0.241134 0.269073 0.250044</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">F O O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.186861 -0.280573 -0.279609 -0.236253 -0.259517 0.002544 0.000695 0.253220 0.169473 0.226002 0.224776 0.226386 0.229885 -0.044702 0.021704 -0.121568 -0.138546 0.330622 0.063988 -0.138100 -0.063565</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">-8.99481310e-01 2.19929545e-01 7.24192327e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.84860222e+02 4.67076815e+00 2.09516139e+02 6.75231878e+00 -1.18218839e+01 1.23393332e+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">-7.9882 -4.7989 -3.0903 0.0005 0.0006 0.0009 10.2112 16.0715 24.4681</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">10.0717 15.9838 24.4387 50.0140 54.9701 61.3162 90.5025 125.9646 137.5144 176.3279 201.8867 214.0727 220.5486 262.6421 322.9036 334.5585 342.3231 359.0025 374.2597 421.5771 440.3170 445.1162 462.9736 499.0345 503.9275 534.9140 608.2839 642.0490 674.9610 693.6260 694.9110 717.9375 735.1468 754.0921 766.2884 830.9463 833.6096 846.0979 898.7167 929.1637 939.8508 948.5276 949.8013 967.5135 983.3405 1000.2912 1002.6624 1006.9925 1019.2330 1027.3548 1059.7793 1073.0176 1106.5269 1112.0152 1132.9760 1171.8879 1196.6087 1209.2829 1241.9010 1255.6254 1266.4278 1297.2936 1311.8178 1318.9170 1327.5270 1355.2410 1373.7593 1408.4639 1416.5416 1431.3028 1442.4249 1454.7644 1455.9858 1547.1163 1550.8607 1584.8385 1585.3610 1624.2797 1631.3717 3010.8062 3038.0279 3081.9713 3113.9184 3137.7401 3155.6478 3156.0124 3162.5826 3165.8723 3167.5524 3176.3002</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">8.1989 8.8137 5.3832 8.0687 8.3274 8.1715 9.3658 4.3486 5.4312 4.8111 4.9530 6.2437 4.3329 4.6506 3.3298 5.6982 7.0842 5.2322 3.0464 4.5054 5.5929 5.1057 7.0054 5.1139 3.5356 6.0838 7.7530 9.4346 6.3794 3.5294 7.3432 1.8235 3.9073 5.6959 7.0009 3.9938 1.7675 3.9039 1.5939 5.8849 1.3790 1.3604 1.4945 1.5009 3.1684 5.1331 3.2945 1.3827 3.4560 2.8947 3.6029 3.2443 1.8873 2.1311 2.3554 2.1703 1.3182 1.1189 2.9314 2.7914 1.2093 1.4072 11.1070 6.2255 1.2558 1.3626 1.4048 2.1380 2.9987 2.6355 1.1119 1.8438 1.1719 6.6273 5.8817 5.8878 6.5781 10.8149 11.6497 1.0579 1.0594 1.1053 1.1077 1.0889 1.0915 1.0913 1.0941 1.0927 1.0958 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0005 0.0013 0.0019 0.0119 0.0148 0.0181 0.0452 0.0407 0.0605 0.0881 0.1189 0.1686 0.1242 0.1890 0.2046 0.3758 0.4891 0.3973 0.2514 0.4718 0.6389 0.5960 0.8847 0.7504 0.5290 1.0256 1.6902 2.2914 1.7123 1.0005 2.0893 0.5538 1.2441 1.9084 2.4221 1.6247 0.7236 1.6466 0.7585 2.9935 0.7177 0.7211 0.7943 0.8278 1.8051 3.0261 1.9514 0.8261 2.1153 1.8001 2.3842 2.2008 1.3615 1.5526 1.7814 1.7561 1.1121 0.9640 2.6638 2.5929 1.1427 1.3954 11.2614 6.3806 1.3040 1.4745 1.5620 2.4989 3.5453 3.1811 1.3630 2.2991 1.4637 9.3461 8.3349 8.7131 9.7411 16.8110 18.2671 5.6501 5.7612 6.1854 6.3286 6.3163 6.4040 6.4042 6.4477 6.4525 6.4776 6.5407</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.5853 0.1371 0.5351 0.7227 4.0266 0.7796 0.9473 0.4512 1.4969 4.0188 8.1677 5.4357 1.1696 6.0790 21.1591 0.4161 4.7813 0.9687 1.6564 2.3916 13.5806 2.5956 2.9430 1.0080 6.1618 10.0760 1.6099 1.2964 3.5236 4.6718 10.7369 61.9671 36.4604 0.9308 18.7522 1.1061 20.3748 9.2348 24.7853 33.6912 1.4351 13.0068 4.9950 2.0638 11.9716 34.5042 38.4718 0.8836 0.3479 23.2523 248.3480 168.6006 44.9275 17.0495 25.9164 188.9706 5.9985 3.9511 165.8313 275.7353 74.5103 10.9527 1.9364 10.5601 3.3242 5.8473 7.0780 28.3918 68.7894 2.2264 27.4142 12.4991 10.9725 49.7260 2.1610 36.4264 29.1716 187.2582 216.6775 14.9946 32.0510 18.1240 7.7085 10.1188 5.7350 8.2671 2.1372 6.0737 24.1398 13.5518</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">9 8 8 8 8 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.02 0.05 0.17 0.02 0.05 0.16 0.03 0.03 0.06 -0.18 -0.07 -0.17 -0.02 0.04 0.11 -0.20 -0.08 -0.18 0.22 -0.02 -0.14 0.02 0.05 0.14 -0.01 0.03 0.10 -0.10 -0.02 -0.03 0.08 0.01 0.00 -0.09 -0.02 -0.03 0.02 0.03 0.06 -0.03 0.02 0.08 0.07 0.01 0.00 -0.18 -0.07 -0.16 0.15 -0.01 -0.07 -0.04 0.01 0.06 0.13 0.00 -0.07 -0.13 -0.04 -0.07 0.20 -0.02 -0.13 0.00 0.05 0.17 0.05 0.06 0.13 -0.02 0.03 0.10 -0.03 0.03 0.11 0.04 0.06 0.17 0.02 0.02 0.05 -0.24 -0.11 -0.25 0.16 -0.01 -0.07 0.13 0.00 -0.07 -0.14 -0.05 -0.08 0.25 -0.03 -0.19 0.28 0.06 0.23 0.05 -0.03 0.07 -0.01 -0.04 0.03 -0.13 -0.08 -0.17 0.00 -0.13 -0.09 0.05 0.02 -0.04 -0.18 0.16 0.05 0.01 -0.06 0.06 0.01 -0.08 0.06 0.03 -0.02 -0.02 -0.08 0.01 -0.05 -0.03 -0.05 -0.05 -0.02 -0.06 -0.04 0.12 0.00 0.08 -0.08 -0.02 -0.14 0.00 -0.01 -0.08 -0.13 0.10 0.04 0.18 0.04 0.12 -0.14 0.05 -0.14 0.15 0.04 0.06 -0.19 0.14 -0.05 -0.01 -0.04 0.06 0.01 -0.06 0.06 0.02 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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="-1.05179"
                        y3="-1.684714"
                        z3="-0.178803"/>
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                        x3="1.862189"
                        y3="-2.072478"
                        z3="-0.147184"/>
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                        x3="-2.820832"
                        y3="-2.048937"
                        z3="-1.65655"/>
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                        id="a5"
                        x3="1.243349"
                        y3="-0.708103"
                        z3="1.6557"/>
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                        x3="-4.551881"
                        y3="1.63329"
                        z3="-0.297493"/>
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                        id="a7"
                        x3="4.657241"
                        y3="0.634568"
                        z3="-1.564939"/>
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                        x3="-0.3997"
                        y3="-2.940272"
                        z3="-0.617281"/>
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                        x3="0.849483"
                        y3="-3.087011"
                        z3="0.2409"/>
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                        x3="-2.782476"
                        y3="-0.059271"
                        z3="-0.229577"/>
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                        x3="2.960757"
                        y3="0.037804"
                        z3="0.098325"/>
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                        x3="-2.265673"
                        y3="-1.346352"
                        z3="-0.77985"/>
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                        y3="-0.908813"
                        z3="0.632867"/>
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                        id="a14"
                        x3="-2.091431"
                        y3="0.653185"
                        z3="0.78503"/>
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                        id="a15"
                        x3="3.178015"
                        y3="1.259348"
                        z3="0.786201"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.000675"
                        y3="0.465355"
                        z3="-0.736498"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.72354"
                        y3="-0.228158"
                        z3="-1.070272"/>
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                        id="a18"
                        x3="-2.674517"
                        y3="1.851314"
                        z3="1.219801"/>
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                        id="a19"
                        x3="4.138918"
                        y3="2.159251"
                        z3="0.284551"/>
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                        id="a20"
                        x3="-3.88835"
                        y3="2.321909"
                        z3="0.677156"/>
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                        id="a21"
                        x3="4.851107"
                        y3="1.806992"
                        z3="-0.88705"/>
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                        id="a22"
                        x3="-1.089112"
                        y3="-3.791199"
                        z3="-0.460592"/>
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                        id="a23"
                        x3="-0.158779"
                        y3="-2.871196"
                        z3="-1.692757"/>
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                        id="a24"
                        x3="1.331596"
                        y3="-4.059544"
                        z3="0.049212"/>
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                        id="a25"
                        x3="0.607186"
                        y3="-2.973293"
                        z3="1.311599"/>
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                        id="a26"
                        x3="-1.152595"
                        y3="0.280958"
                        z3="1.206837"/>
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                        id="a27"
                        x3="2.596472"
                        y3="1.475376"
                        z3="1.688263"/>
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                        id="a28"
                        x3="-4.544208"
                        y3="-0.074403"
                        z3="-1.518047"/>
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                        x3="3.579952"
                        y3="-1.160289"
                        z3="-1.624025"/>
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                        id="a30"
                        x3="4.33656"
                        y3="3.112288"
                        z3="0.783939"/>
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                        id="a31"
                        x3="-4.333272"
                        y3="3.259263"
                        z3="1.027405"/>
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                        id="a32"
                        x3="5.607082"
                        y3="2.479109"
                        z3="-1.308704"/>
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.1592031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11FN2O4/c15-12-6-11(8-17-9-12)14(19)21-5-4-20-13(18)10-2-1-3-16-7-10/h1-3,6-9H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,21,9,8,14,17,16,20,11,10,18,13,12,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.1,19.1/rA:32FOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s2;s3s8;;;s2s4s10;s3s5s11;s10;s11;s6s10;s7s11;s1s14;s15;s6s18;s7s19;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
