<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249119</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.55625"
                        y3="1.27455"
                        z3="-1.07839"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.56834"
                        y3="1.24556"
                        z3="1.04836"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.39961"
                        y3="-0.3639"
                        z3="-0.04183"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.45226"
                        y3="0.86558"
                        z3="0.03014"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.44484"
                        y3="1.99122"
                        z3="0.00404"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.5803"
                        y3="-1.47492"
                        z3="0.00441"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.90722"
                        y3="-1.51281"
                        z3="-0.03359"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.36734"
                        y3="-3.50142"
                        z3="-0.12638"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.46332"
                        y3="-0.11426"
                        z3="0.00703"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19842"
                        y3="0.60791"
                        z3="-0.00841"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.97246"
                        y3="-0.17508"
                        z3="-0.02485"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.77242"
                        y3="2.1300"
                        z3="0.02634"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.90074"
                        y3="0.64639"
                        z3="0.05001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.35293"
                        y3="0.47183"
                        z3="-0.02483"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.36392"
                        y3="-2.12396"
                        z3="-0.03542"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.31761"
                        y3="3.0650"
                        z3="0.04042"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.12789"
                        y3="-0.43962"
                        z3="0.03354"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.35012"
                        y3="1.07332"
                        z3="0.96488"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.37968"
                        y3="1.10604"
                        z3="-0.83352"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.22952"
                        y3="-4.00551"
                        z3="0.01473"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.50086"
                        y3="-4.00612"
                        z3="-0.01618"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C7H6F3N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.1036095999999</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/C7H6F3N5/c1-15-2-12-3-4(7(8,9)10)13-6(11)14-5(3)15/h2H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,14,1,2,3,8,5,7,6,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2N2NC3C3C3C3CCC3HHHHHH/rB:;;;;;;;s4s6;s5s9;s7s10;s4s5;s4;s1s2s3s11;s6s7s8;s12;s13;s13;s13;s8;s8;/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-19655.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=000249119.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249119</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            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 cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">19 19 19 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 1 1 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">14 14 14 9 12 13 10 12 9 15 11 15 15 20 21 10 11 14 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.34 1.3404 1.3395 1.3923 1.4356 1.4651 1.4051 1.335 1.3657 1.3793 1.3394 1.4104 1.3805 1.0086 1.0103 1.4566 1.4086 1.5245 1.0824 1.1096 1.1051 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">9 9 12 10 9 11 15 15 20 4 4 6 5 5 9 7 7 10 4 4 5 4 4 4 17 17 18 1 1 1 2 2 3 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">12 13 13 12 15 15 20 21 21 6 10 10 9 11 11 10 14 14 5 16 16 17 18 19 18 19 19 2 3 11 3 11 11 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">106.4644 126.666 126.8693 106.0743 113.1631 118.4694 119.4444 119.2857 118.0121 129.8171 105.5491 124.6331 109.6148 133.8744 116.5098 120.9815 117.8997 121.1179 112.2974 121.4828 126.2198 110.4022 110.8217 110.8177 107.8879 107.8482 108.9626 105.0293 104.194 113.0518 104.1658 112.9829 116.2832 126.2185 117.986 115.7651</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">12 12 13 13 9 9 13 13 9 9 9 12 12 12 12 12 10 10 15 15 9 9 15 15 11 11 20 20 21 21 4 4 6 6 5 5 9 9 7 7 7 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">9 9 9 9 12 12 12 12 13 13 13 13 13 13 10 10 12 12 9 9 15 15 11 11 15 15 15 15 15 15 10 10 10 10 11 11 11 11 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">6 10 6 10 5 16 5 16 17 18 19 17 18 19 9 11 4 16 4 10 7 8 10 14 6 8 6 7 6 7 5 11 5 11 7 14 7 14 1 2 3 1 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">179.7893 0.0737 -0.3897 179.8947 -0.0642 179.9297 -179.8847 0.1091 -0.5888 118.8872 -120.0127 179.1967 -61.3273 59.7727 0.0246 -179.5892 0.0236 -179.9699 179.3942 -0.9388 1.8929 -176.012 0.4365 -179.9212 -1.7201 176.2256 -11.5695 170.3073 -170.7884 11.0883 -0.0633 179.6256 -179.7978 -0.1089 179.9738 0.3431 0.3804 -179.2504 120.8775 -120.0053 0.3885 -59.4807 59.6365 -179.9697</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 5253 NPrTT= 27828 LenC2= 4774 LenP2D= 16494.</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= 162 RedAO= T EigKep= 1.50D-03 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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 6 out of a maximum of 112</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="57">0.00439 0.00828 0.01001 0.01204 0.01358 0.01544 0.01650 0.01698 0.01760 0.01895 0.01904 0.01951 0.02155 0.04790 0.07323 0.07694 0.10293 0.10799 0.15579 0.15940 0.16001 0.16003 0.16004 0.16064 0.23069 0.24005 0.24658 0.25000 0.25000 0.25000 0.25000 0.25002 0.25024 0.25569 0.28043 0.32681 0.33119 0.33125 0.33911 0.35683 0.36074 0.37694 0.38273 0.42340 0.42495 0.43527 0.45225 0.46005 0.46675 0.47688 0.49365 0.50200 0.52143 0.55135 0.56660 0.56839 0.57192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.99209038D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00099677 0.00000121 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00006551 0.00006550 0.00006550</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">2.67764 2.67834 2.64937 2.63246 2.66574 2.77447 2.66348 2.53574 2.55170 2.60110 2.55799 2.61977 2.59363 1.91975 1.92077 2.72153 2.67001 2.86999 2.05714 2.08151 2.08522 2.08509 1.85061 2.19548 2.23710 1.81474 1.96570 2.06333 2.08856 2.07259 2.12203 2.23162 1.84161 2.20995 1.92949 2.34936 2.00434 2.11550 2.04689 2.12079 1.98832 2.12248 2.17238 1.88082 1.93416 1.93356 1.90261 1.90307 1.90896 1.85980 1.86436 1.94415 1.86428 1.94331 1.98124 2.20755 2.05562 2.02002 3.14139 -0.00066 -0.00004 3.14109 0.00047 -3.14137 -3.14128 0.00006 -0.01112 2.06922 -2.09167 3.13067 -1.07218 1.05012 -0.00038 -3.14135 -0.00006 -3.14140 -3.14148 0.00066 -0.00068 -3.13926 0.00016 3.14051 0.00031 3.13894 -0.00013 -3.13903 3.13801 -0.00089 0.00067 -3.14141 -3.14138 -0.00027 3.14077 0.00048 -0.00018 -3.14047 2.10657 -2.10324 0.00130 -1.03627 1.03710 -3.14154</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">-0.00017 -0.00030 -0.00055 -0.00018 0.00015 -0.00009 -0.00014 -0.00017 0.00011 0.00002 0.00002 -0.00012 0.00021 0.00015 0.00011 -0.00009 -0.00003 0.00049 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00004 0.00000 0.00002 0.00009 -0.00011 0.00006 0.00000 -0.00006 0.00004 -0.00005 0.00001 0.00003 -0.00002 -0.00002 -0.00006 -0.00002 0.00008 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00012 0.00011 -0.00011 0.00009 -0.00006 -0.00012 -0.00002 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00005 -0.00011 0.00001 0.00003 -0.00005 0.00011 0.00005 -0.00009 0.00011 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">-0.00054 -0.00054 -0.00037 -0.00032 0.00031 -0.00022 -0.00026 -0.00025 0.00001 -0.00024 0.00001 0.00018 -0.00013 0.00017 0.00013 0.00005 0.00007 0.00149 0.00003 -0.00010 0.00006 0.00006 0.00002 0.00024 -0.00025 0.00028 -0.00016 0.00001 -0.00026 -0.00011 -0.00076 0.00009 0.00009 -0.00018 -0.00015 -0.00031 0.00045 -0.00044 0.00051 -0.00007 -0.00024 -0.00013 0.00036 -0.00004 0.00016 0.00014 -0.00014 -0.00014 0.00001 0.00039 0.00037 -0.00055 0.00043 -0.00047 -0.00008 0.00031 -0.00015 -0.00016 0.00019 0.00032 0.00011 0.00024 -0.00013 -0.00017 -0.00004 -0.00008 0.00009 -0.00001 0.00020 -0.00002 -0.00011 0.00010 0.00034 0.00033 -0.00013 -0.00009 -0.00027 -0.00042 0.00128 -0.00130 0.00046 0.00050 -0.00135 0.00118 -0.00122 -0.00352 0.00375 0.00144 -0.00042 -0.00042 -0.00029 -0.00030 0.00027 0.00022 0.00027 0.00022 0.00001 -0.00018 -0.00002 0.00005 -0.00013 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00018 -0.00041 -0.00099 -0.00018 0.00029 -0.00009 -0.00017 -0.00015 0.00033 0.00029 -0.00005 -0.00037 0.00066 0.00020 0.00016 -0.00028 -0.00017 0.00047 0.00000 0.00012 -0.00005 -0.00005 0.00001 -0.00008 0.00007 -0.00011 0.00040 -0.00007 0.00007 0.00050 -0.00058 0.00027 -0.00010 -0.00017 0.00027 0.00004 -0.00031 0.00058 -0.00055 -0.00003 -0.00006 -0.00014 0.00020 0.00033 -0.00002 -0.00004 -0.00004 -0.00007 -0.00016 0.00053 0.00017 -0.00007 0.00003 0.00012 -0.00070 -0.00042 0.00028 0.00014 0.00044 0.00089 0.00048 0.00093 -0.00096 -0.00021 -0.00100 -0.00025 0.00036 0.00050 0.00026 0.00041 0.00055 0.00031 0.00004 -0.00032 0.00056 -0.00021 0.00037 -0.00017 -0.00030 -0.00063 -0.00083 0.00028 0.00081 0.00113 0.00148 0.00118 -0.00085 -0.00114 -0.00060 -0.00032 -0.00016 0.00012 0.00078 -0.00038 0.00041 -0.00075 -0.00223 -0.00153 -0.00189 -0.00112 -0.00041 -0.00078</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">-0.00071 -0.00095 -0.00136 -0.00050 0.00060 -0.00031 -0.00043 -0.00040 0.00033 0.00005 -0.00004 -0.00019 0.00053 0.00037 0.00028 -0.00023 -0.00010 0.00195 0.00003 0.00002 0.00001 0.00001 0.00002 0.00016 -0.00018 0.00017 0.00023 -0.00006 0.00019 0.00077 -0.00096 0.00037 -0.00002 -0.00035 0.00013 -0.00027 0.00014 0.00013 -0.00004 -0.00009 -0.00030 -0.00027 0.00057 0.00029 0.00014 0.00010 -0.00018 -0.00021 -0.00015 0.00092 0.00054 -0.00063 0.00046 -0.00035 -0.00078 -0.00010 0.00013 -0.00002 0.00063 0.00121 0.00058 0.00116 -0.00109 -0.00037 -0.00104 -0.00032 0.00045 0.00050 0.00047 0.00039 0.00044 0.00041 0.00037 0.00002 0.00044 -0.00030 0.00010 -0.00059 0.00098 -0.00193 -0.00037 0.00079 -0.00054 0.00231 0.00026 -0.00234 0.00290 0.00030 -0.00102 -0.00074 -0.00046 -0.00018 0.00105 -0.00016 0.00068 -0.00052 -0.00222 -0.00170 -0.00191 -0.00106 -0.00054 -0.00075</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">2.67693 2.67739 2.64800 2.63196 2.66634 2.77416 2.66305 2.53535 2.55203 2.60115 2.55795 2.61957 2.59416 1.92012 1.92106 2.72130 2.66992 2.87195 2.05717 2.08153 2.08524 2.08510 1.85063 2.19564 2.23691 1.81491 1.96593 2.06327 2.08875 2.07336 2.12107 2.23199 1.84159 2.20960 1.92962 2.34909 2.00447 2.11564 2.04685 2.12070 1.98802 2.12222 2.17295 1.88112 1.93431 1.93366 1.90243 1.90286 1.90881 1.86072 1.86490 1.94352 1.86474 1.94296 1.98046 2.20745 2.05574 2.01999 -3.14116 0.00055 0.00054 -3.14093 -0.00062 3.14145 3.14086 -0.00026 -0.01067 2.06971 -2.09120 3.13106 -1.07174 1.05053 -0.00001 -3.14133 0.00038 3.14149 -3.14138 0.00007 0.00029 -3.14119 -0.00021 3.14129 -0.00023 3.14125 0.00013 -3.14137 3.14091 -0.00059 -0.00036 3.14103 3.14135 -0.00045 -3.14137 0.00032 0.00050 -3.14100 2.10435 -2.10494 -0.00061 -1.03733 1.03656 3.14089</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">0.000547 0.000102 0.004366 0.000997</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">-2.145919e-06</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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">14 14 14 9 12 13 10 12 9 15 11 15 15 20 21 10 11 14 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4169 1.4173 1.402 1.393 1.4107 1.4682 1.4095 1.3419 1.3503 1.3764 1.3536 1.3863 1.3725 1.0159 1.0164 1.4402 1.4129 1.5187 1.0886 1.1015 1.1035 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0005|-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">9 9 12 10 9 11 15 15 20 4 4 6 5 5 9 7 7 10 4 4 5 4 4 4 17 17 18 1 1 1 2 2 3 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">12 13 13 12 15 15 20 21 21 6 10 10 9 11 11 10 14 14 5 16 16 17 18 19 18 19 19 2 3 11 3 11 11 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">106.0319 125.7919 128.1762 103.9771 112.6262 118.2202 119.6655 118.7506 121.5836 127.8626 105.5165 126.6209 110.5519 134.6082 114.84 121.2095 117.278 121.5124 113.9225 121.6094 124.4681 107.7633 110.8193 110.785 109.0113 109.0378 109.3755 106.5584 106.8202 111.3914 106.8153 111.3434 113.5167 126.4833 117.7781 115.7383</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">12 12 13 13 9 9 13 13 9 9 9 12 12 12 12 12 10 10 15 15 9 9 15 15 11 11 20 20 21 21 4 4 6 6 5 5 9 9 7 7 7 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">9 9 9 9 12 12 12 12 13 13 13 13 13 13 10 10 12 12 9 9 15 15 11 11 15 15 15 15 15 15 10 10 10 10 11 11 11 11 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">6 10 6 10 5 16 5 16 17 18 19 17 18 19 9 11 4 16 4 10 7 8 10 14 6 8 6 7 6 7 5 11 5 11 7 14 7 14 1 2 3 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-180.0115 -0.0377 -0.0024 -180.0286 0.0271 180.013 180.0177 0.0037 -0.6371 118.5573 -119.8438 179.374 -61.4316 60.1673 -0.0217 -179.9861 -0.0032 180.0113 -179.9936 0.0378 -0.0392 -179.8664 0.0093 179.9378 0.0177 179.8479 -0.0076 -179.8533 179.7949 -0.0508 0.0382 180.0102 180.0124 -0.0155 -180.0471 0.0275 -0.0103 -179.9358 120.6978 -120.5068 0.0746 -59.3739 59.4215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.556248"
                                 y3="1.274549"
                                 z3="-1.078386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.568341"
                                 y3="1.245558"
                                 z3="1.048359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.399605"
                                 y3="-0.363898"
                                 z3="-0.041829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.452262"
                                 y3="0.86558"
                                 z3="0.030144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.444844"
                                 y3="1.991224"
                                 z3="0.004035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.580299"
                                 y3="-1.474919"
                                 z3="0.004407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.907221"
                                 y3="-1.512813"
                                 z3="-0.033593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.367337"
                                 y3="-3.501423"
                                 z3="-0.126382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.463322"
                                 y3="-0.114258"
                                 z3="0.007027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.198419"
                                 y3="0.607908"
                                 z3="-0.008411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.972457"
                                 y3="-0.175078"
                                 z3="-0.024845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.772418"
                                 y3="2.130001"
                                 z3="0.026343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.900738"
                                 y3="0.646385"
                                 z3="0.05001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.352934"
                                 y3="0.471832"
                                 z3="-0.024825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.363916"
                                 y3="-2.12396"
                                 z3="-0.035421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.317609"
                                 y3="3.065001"
                                 z3="0.040417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.127886"
                                 y3="-0.439622"
                                 z3="0.033542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.35012"
                                 y3="1.07332"
                                 z3="0.964883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.37968"
                                 y3="1.106043"
                                 z3="-0.833524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.229516"
                                 y3="-4.005511"
                                 z3="0.014733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.50086"
                                 y3="-4.006117"
                                 z3="-0.016184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H6F3N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.1036095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6F3N5/c1-15-2-12-3-4(7(8,9)10)13-6(11)14-5(3)15/h2H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,14,1,2,3,8,5,7,6,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2N2NC3C3C3C3CCC3HHHHHH/rB:;;;;;;;s4s6;s5s9;s7s10;s4s5;s4;s1s2s3s11;s6s7s8;s12;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8828259 0.4897101 0.3335687</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="162">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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   N  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">1.13096 0.86128 1.02891 0.89714 1.40810 1.30163 1.23677 0.48594 0.41287 0.36585 1.13096 0.86128 1.02886 0.89709 1.40698 1.30926 1.23029 0.48561 0.41864 0.36123 1.13095 0.86126 1.03028 0.89126 1.20834 1.32434 1.41407 0.35354 0.41423 0.49430 1.15921 0.83103 0.82866 0.71035 0.97426 0.97132 1.13168 0.07187 0.08047 0.41910 1.15981 0.83025 0.89114 0.76304 1.02117 1.01767 0.86699 0.04940 0.14501 0.27916 1.15968 0.83044 0.87959 0.72789 1.07055 0.95661 0.91654 0.19617 0.00506 0.30582 1.15971 0.83036 0.88153 0.76228 1.05797 0.99429 0.88272 0.16342 0.04066 0.29585 1.15908 0.83133 0.82584 0.72794 1.01037 0.95010 1.19348 0.16648 0.17734 0.52688 1.17431 0.81410 0.76897 0.25620 0.87695 0.87936 0.81861 0.07127 -0.04809 0.20350 1.17423 0.81398 0.75355 0.40072 0.91623 0.85184 0.86309 -0.02037 0.07244 0.24221 1.17430 0.81400 0.76618 0.37990 0.90924 0.89264 0.79902 0.05521 -0.03435 0.21423 1.17445 0.81416 0.78124 0.44390 0.86650 0.87257 0.81670 0.10273 0.12212 0.21852 1.17421 0.81443 0.73275 0.71842 0.75593 0.97905 0.96419 0.08020 0.21527 0.20067 1.17462 0.81378 0.82286 0.23568 0.89247 0.76317 0.72461 0.11499 0.07992 0.06812 1.17446 0.81432 0.78094 0.26196 0.86001 0.85956 0.79368 0.29336 0.00979 0.19066 0.51258 0.21576 0.50175 0.22691 0.50903 0.24523 0.50896 0.24515 0.49386 0.17829 0.49093 0.17131</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.1299 -2.6050 0.4907</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6068</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.4587 -72.1090 -86.8345</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4272 -0.3283 -1.5704</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3420 6.6917 -8.0337 -8.4272 -0.3283 -1.5704</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-64.9069 -72.7011 3.4902 -18.5323 25.5083 2.1721 6.6604 4.0859 7.9067 0.3098</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2066.4358 -956.0311 -154.2407 -48.0177 8.4692 -3.7286 -34.6291 10.2735 -12.3349 -550.9970 -401.8451 -272.5535 -3.5037 0.2283 -1.7683</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.541482"
                                 y3="1.290572"
                                 z3="-1.160026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.566635"
                                 y3="1.268544"
                                 z3="1.111557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.387287"
                                 y3="-0.491944"
                                 z3="-0.050867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.440516"
                                 y3="0.873519"
                                 z3="0.029113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.442946"
                                 y3="2.029023"
                                 z3="0.015707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.578116"
                                 y3="-1.434788"
                                 z3="-0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.88743"
                                 y3="-1.511333"
                                 z3="-0.030367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.391035"
                                 y3="-3.466755"
                                 z3="-0.034464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.436525"
                                 y3="-0.091967"
                                 z3="0.009211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.197018"
                                 y3="0.641272"
                                 z3="0.000481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.966497"
                                 y3="-0.160051"
                                 z3="-0.020199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.781558"
                                 y3="2.120795"
                                 z3="0.032418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.884825"
                                 y3="0.610213"
                                 z3="0.043555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.35461"
                                 y3="0.456062"
                                 z3="-0.030244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.370227"
                                 y3="-2.094498"
                                 z3="-0.020145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.334682"
                                 y3="3.058274"
                                 z3="0.047123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.027538"
                                 y3="-0.481819"
                                 z3="0.024162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.348536"
                                 y3="1.017136"
                                 z3="0.958428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.372363"
                                 y3="1.052682"
                                 z3="-0.84187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.281245"
                                 y3="-3.956185"
                                 z3="-0.030304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.492489"
                                 y3="-3.96895"
                                 z3="-0.052132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H6F3N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.1036095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6F3N5/c1-15-2-12-3-4(7(8,9)10)13-6(11)14-5(3)15/h2H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,14,1,2,3,8,5,7,6,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2N2NC3C3C3C3CCC3HHHHHH/rB:;;;;;;;s4s6;s5s9;s7s10;s4s5;s4;s1s2s3s11;s6s7s8;s12;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.271830 0.000000 2.263400 2.263629 0.000000 5.138899 5.138024 5.986164 0.000000 3.291575 3.291929 4.585890 2.307738 0.000000 5.073741 5.071877 5.054374 2.464325 3.645115 0.000000 3.444225 3.442592 2.699789 4.094664 3.782346 2.466912 0.000000 5.700763 5.699494 4.808896 4.800249 5.496252 2.353549 2.336271 0.000000 4.370705 4.369376 4.840739 1.393038 2.342187 1.350301 2.723404 3.533292 0.000000 3.044298 3.043968 3.759529 2.255668 1.409455 2.493483 2.410537 4.112755 1.440171 0.000000 2.425714 2.425325 2.443628 3.560679 2.603818 2.846118 1.353631 3.574547 2.404166 1.412910 0.000000 4.560687 4.560444 5.792261 1.410650 1.341858 3.561551 4.507747 5.758362 2.239621 2.168126 3.571670 0.000000 6.573348 6.572318 7.355764 1.468185 3.722946 3.083000 5.223106 5.369760 2.547235 3.688189 4.912504 2.589539 0.000000 1.416946 1.417319 1.401984 4.813629 3.209773 4.363773 2.454233 4.788222 3.830744 2.558526 1.518734 4.459052 6.241775 0.000000 4.608261 4.606079 4.085099 3.619067 4.124318 1.376442 1.386321 1.372489 2.268917 2.741326 2.351365 4.445594 4.435304 3.732317 0.000000 5.325313 5.325323 6.734581 2.187391 2.153836 4.556564 5.591897 6.808849 3.275995 3.227023 4.610850 1.088591 2.897578 5.363484 5.514950 0.000000 6.906207 6.908641 7.415211 2.087009 4.376494 2.628390 5.021930 4.705043 2.620221 3.991839 5.004587 3.437746 1.101489 6.450922 3.997327 3.924099 0.000000 7.213526 6.921434 7.946002 2.127157 4.143220 3.821906 5.897983 6.062419 3.257443 4.277153 5.531099 2.943627 1.103453 6.798856 5.144591 3.008709 1.795205 0.000000 6.925248 7.211946 7.951334 2.126674 4.138719 3.834448 5.907463 6.076856 3.264001 4.279289 5.536180 2.935560 1.103381 6.801974 5.157234 2.994136 1.795441 1.800807 0.000000 6.589231 6.588461 5.813482 4.967240 6.043805 2.538987 3.268096 1.015890 3.867538 4.723675 4.411698 6.097862 5.257002 5.717286 2.072664 7.093543 4.429030 5.926195 5.941582 0.000000 5.752249 5.752182 4.524315 5.662034 6.070859 3.272925 2.489244 1.016429 4.330804 4.661796 3.838413 6.501033 6.335517 4.800907 2.063704 7.575265 5.709339 7.022664 7.036140 1.773914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8764121 0.4903000 0.3355599</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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 5253 NPrTT= 27828 LenC2= 4775 LenP2D= 16499.</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= 162 RedAO= T EigKep= 1.49D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21.</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">-842.465862417285</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.538011015703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072148598418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.634549614277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096538598574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.296627756900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.337921857377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.638660034559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342032277659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676048218073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037388183514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676361168503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312950430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676392055858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030887355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676397278383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005222526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676365520607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031757777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676364970938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000549669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676365816015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000845077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676365834749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676365873247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676365875561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676365875696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676365875715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.676365875725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-842.676365876</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">8.395637534960e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.023210585840e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.319353679931e+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=89430766.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99268 IEndB=       99268 NGot=   939524096 MDV=   852258623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258623 LenY=   852231938</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=  13203 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">-2.80513528e+00 -1.02487948e+00 1.93062064e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x: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:integer" dictRef="x:elementType" size="21">9 9 9 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004754112 0.039769483 -0.061105632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003907461 0.038211778 0.062281875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037768488 -0.056525236 -0.000971926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002962068 0.003208986 0.000098855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006365915 0.007341379 -0.000114159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000194214 0.006645628 -0.000920260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011099120 -0.020769334 -0.001060968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001147818 0.008734001 0.006027153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015210942 -0.004465904 0.000627624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018099267 0.003878378 -0.000124601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001652066 0.004539077 0.000676036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452240 -0.023206508 -0.000112438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006694108 -0.003367426 0.000064851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029053335 -0.019298526 0.000102060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007801973 0.008087905 -0.002491958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001502516 0.003673901 -0.000006860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005241502 0.004218721 0.000024378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000656346 0.000288793 -0.000474710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000794192 0.000310977 0.000514188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009236185 -0.001291077 -0.001384370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008306954 0.000015003 -0.001649136</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062281875</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017333651</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694760678352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694822003900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061325548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694821672454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000331446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694822365889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000693436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694822439793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694822461287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694822461519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694822461759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694822461771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694822461776</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">-842.694822462</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.391439483145e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.013208226175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.314701019886e+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=89430766.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99268 IEndB=       99268 NGot=   939524096 MDV=   852258623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258623 LenY=   852231938</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=  13203 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"/>
                  </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="162">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-24.297034 -24.293834 -24.293717 -14.085475 -14.033619 -14.027500 -14.025519 -14.017473 -10.148718 -10.029370 -10.000183 -9.991580 -9.985238 -9.961309 -9.958633 -1.181816 -1.105409 -1.101489 -0.975648 -0.937158 -0.861167 -0.848193 -0.832467 -0.728011 -0.695500 -0.667547 -0.613737 -0.607467 -0.566081 -0.541561 -0.518711 -0.508789 -0.505223 -0.495707 -0.459720 -0.455505 -0.454529 -0.433075 -0.417529 -0.412894 -0.385672 -0.380468 -0.378165 -0.370909 -0.354994 -0.348340 -0.343157 -0.333563 -0.317875 -0.292067 -0.287930 -0.253762 -0.247960 -0.221921 -0.209585 -0.104154 -0.048772 -0.025678 0.035475 0.046748 0.056462 0.058066 0.065203 0.070210 0.089233 0.099046 0.113375 0.116729 0.128279 0.149372 0.161880 0.170311 0.187893 0.193720 0.198009 0.211680 0.220271 0.238047 0.246563 0.248321 0.264312 0.269799 0.284392 0.287171 0.297413 0.306306 0.314046 0.322160 0.340694 0.342884 0.360394 0.370431 0.390212 0.398387 0.422410 0.423916 0.434553 0.437175 0.452573 0.486620 0.508284 0.521722 0.548232 0.557649 0.583740 0.586913 0.594758 0.619296 0.632506 0.667337 0.674790 0.704063 0.718337 0.756768 0.774675 0.777522 0.786831 0.792943 0.835030 0.854840 0.869595 0.877871 0.906375 0.915723 0.954055 0.969819 0.983175 0.990262 1.035066 1.037541 1.052142 1.079337 1.103699 1.103818 1.122776 1.146251 1.180233 1.204188 1.242868 1.317291 1.382235 1.422399 1.441814 1.515644 1.788521 1.888907 2.211319 22.262787 22.421847 22.440167 22.478682 22.516697 22.559351 22.702744 31.437127 31.454078 31.507269 31.517875 31.545518 52.910270 52.949637 53.075498</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="162">37.166338 37.166855 37.166929 22.045062 22.045843 22.045965 22.045556 22.046883 15.964687 15.958266 15.952970 15.953580 15.955062 15.957391 15.951464 3.292051 3.872887 3.874745 1.787694 1.865028 2.016467 1.952525 2.096631 1.974495 1.750582 2.001974 1.916938 2.043844 1.933175 1.700360 1.814795 2.703155 2.330239 1.802575 1.792515 1.853104 1.111703 1.773753 1.542184 1.172373 1.232560 3.024985 3.124839 1.306798 2.990849 3.351972 2.965268 3.509023 1.834849 1.992721 1.482923 1.721531 1.930425 1.987871 1.716719 1.939255 1.952146 1.939932 2.935654 2.708084 3.530118 2.247101 1.827739 1.228109 1.446793 1.306127 1.947619 2.891879 1.581822 0.932264 1.945450 1.827960 1.566521 1.436110 2.118741 2.029247 1.570220 1.975736 1.951156 1.222537 1.792266 1.797165 2.016673 1.370943 1.813162 1.518966 1.402834 1.896689 1.763561 2.457792 1.478599 2.547725 2.281299 2.157204 2.398419 1.567344 1.690882 2.716890 2.573508 3.048862 2.926219 1.958980 3.531691 2.055275 2.070036 3.116752 2.100570 2.286350 2.238162 2.303135 2.159623 2.099047 2.428351 2.779233 2.915451 2.738406 3.321861 2.728843 2.637120 2.902033 2.890113 2.808348 3.298475 3.204406 2.644718 3.452429 2.833019 2.808386 3.056366 2.542962 2.797839 2.904813 2.928691 3.398107 2.730681 3.046465 3.036571 3.112623 3.081626 3.657066 3.960755 4.060020 3.941929 4.239558 6.302966 6.395672 6.474874 57.403746 57.404849 57.392484 57.395357 57.392783 57.404236 57.394450 80.071843 80.073016 80.070781 80.069783 80.068584 135.442514 135.436270 135.431474</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.391439483145D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT746.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 01:36:27 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 F F N N N N N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.129445 -0.130201 -0.122573 -0.177935 -0.023653 -0.048360 -0.068800 -0.568811 0.184803 -0.067917 0.029632 -0.212894 -0.635114 0.309782 -0.038751 0.271659 0.271343 0.245740 0.245892 0.327846 0.337759</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="50">-14.02750 -14.02552 -14.01747 -10.14872 -10.02937 -10.00018 -9.99158 -9.98524 -9.96131 -9.95863 -1.18182 -1.10541 -1.10149 -0.97565 -0.93716 -0.86117 -0.84819 -0.83247 -0.72801 -0.69550 -0.66755 -0.61374 -0.60747 -0.56608 -0.54156 -0.51871 -0.50879 -0.50522 -0.49571 -0.45972 -0.45551 -0.45453 -0.43308 -0.41753 -0.41289 -0.38567 -0.38047 -0.37817 -0.37091 -0.35499 -0.34834 -0.34316 -0.33356 -0.31787 -0.29207 -0.28793 -0.25376 -0.24796 -0.22192 -0.20958</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.10415 -0.04877 -0.02568 0.03547 0.04675 0.05646 0.05807 0.06520 0.07021 0.08923 0.09905 0.11338 0.11673 0.12828 0.14937 0.16188 0.17031 0.18789 0.19372 0.19801 0.21168 0.22027 0.23805 0.24656 0.24832 0.26431 0.26980 0.28439 0.28717 0.29741 0.30631 0.31405 0.32216 0.34069 0.34288 0.36039 0.37043 0.39021 0.39839 0.42241 0.42392 0.43455 0.43718 0.45257 0.48662 0.50828 0.52172 0.54823 0.55765 0.58374 0.58691 0.59476 0.61930 0.63251 0.66734 0.67479 0.70406 0.71834 0.75677 0.77467 0.77752 0.78683 0.79294 0.83503 0.85484 0.86959 0.87787 0.90638 0.91572 0.95405 0.96982 0.98317 0.99026 1.03507 1.03754 1.05214 1.07934 1.10370 1.10382 1.12278 1.14625 1.18023 1.20419 1.24287 1.31729 1.38223 1.42240 1.44181 1.51564 1.78852 1.88891 2.21132 22.26279 22.42185 22.44017 22.47868 22.51670 22.55935 22.70274 31.43713 31.45408 31.50727 31.51787 31.54552 52.91027 52.94964 53.07550</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="162">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                  <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="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 F F N N N N N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.156365 -0.156585 -0.140510 -0.172881 -0.024483 -0.049313 -0.067027 -0.584792 0.191947 -0.061291 0.083416 -0.220030 -0.629040 0.312335 -0.038298 0.269652 0.273639 0.246206 0.245878 0.333631 0.343911</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.85453725e+00 -1.10740634e+00 1.84738749e-02</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">-7.2555 -2.8147 0.0470</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7825</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.4507 -72.9129 -86.9135</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.0492 -0.1309 0.2805</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6417 6.1795 -7.8212 -8.0492 -0.1309 0.2805</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-63.8137 -74.0996 1.7138 -19.6267 23.5590 1.5727 5.6641 3.0429 -0.1836 -0.4120</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2059.3606 -968.5134 -163.0010 -44.2566 10.0169 1.8970 -0.1585 11.7724 -5.8212 -545.7991 -401.7886 -271.3599 -0.9837 3.5269 -1.5865</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">-842.6948225</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.446E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.054E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.2205288,4.5943052,-5.814834,-5.9844195,-0.0973239,0.2085523</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H6F3N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.8545373 -1.1074063 0.0184739</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="2.54148166"
                        y3="1.29057154"
                        z3="-1.160026">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000095837 -0.000141722 0.000096086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000097080 -0.000208443 -0.000207440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000462178 0.000301054 0.000018851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000938 -0.000284040 0.000019653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000121482 -0.000184845 -0.000026308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000044378 -0.000077999 0.000087370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000089454 -0.000064323 0.000059398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000079311 0.000074419 0.000056589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000112674 0.000291279 -0.000021880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000096913 0.000055792 0.000049852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000478387 -0.000179838 0.000098932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000277290 0.000200545 -0.000030295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000134205 0.000036256 0.000026663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.001096031 0.000248310 0.000083671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000075469 0.000219439 -0.000373118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000046538 -0.000008666 0.000001237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020810 0.000008890 0.000002066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017874 0.000001886 -0.000007460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009184 -0.000004081 0.000003011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000101196 -0.000132770 0.000026071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000041987 -0.000151143 0.000037051</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="2.56663523"
                        y3="1.26854398"
                        z3="1.11155749"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.3872866"
                        y3="-0.49194361"
                        z3="-0.0508674"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.4405157"
                        y3="0.87351877"
                        z3="0.02911296"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.44294624"
                        y3="2.02902334"
                        z3="0.01570681"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.57811555"
                        y3="-1.43478783"
                        z3="-0.00063727"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.88742966"
                        y3="-1.51133253"
                        z3="-0.03036738"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.39103472"
                        y3="-3.46675466"
                        z3="-0.03446415"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.43652504"
                        y3="-0.09196707"
                        z3="0.00921107"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19701835"
                        y3="0.6412725"
                        z3="0.00048069"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.96649701"
                        y3="-0.16005103"
                        z3="-0.02019922"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.78155762"
                        y3="2.12079469"
                        z3="0.03241822"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.88482469"
                        y3="0.61021326"
                        z3="0.04355495"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.35460999"
                        y3="0.45606164"
                        z3="-0.0302438"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.370227"
                        y3="-2.09449793"
                        z3="-0.02014499"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.33468237"
                        y3="3.05827402"
                        z3="0.04712274"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.02753818"
                        y3="-0.48181946"
                        z3="0.02416244"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.3485362"
                        y3="1.01713577"
                        z3="0.95842845"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.37236271"
                        y3="1.0526819"
                        z3="-0.84186969"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.28124497"
                        y3="-3.95618482"
                        z3="-0.03030416"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.49248918"
                        y3="-3.96895046"
                        z3="-0.05213176"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.1036095999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6F3N5/c1-15-2-12-3-4(7(8,9)10)13-6(11)14-5(3)15/h2H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,14,1,2,3,8,5,7,6,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2N2NC3C3C3C3CCC3HHHHHH/rB:;;;;;;;s4s6;s5s9;s7s10;s4s5;s4;s1s2s3s11;s6s7s8;s12;s13;s13;s13;s8;s8;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249119</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6F3N5)]</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">#pfreq=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="2.54148"
                        y3="1.29057"
                        z3="-1.16003"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.56664"
                        y3="1.26854"
                        z3="1.11156"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.38729"
                        y3="-0.49194"
                        z3="-0.05087"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.44052"
                        y3="0.87352"
                        z3="0.02911"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.44295"
                        y3="2.02902"
                        z3="0.01571"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.57812"
                        y3="-1.43479"
                        z3="-0.00064"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.88743"
                        y3="-1.51133"
                        z3="-0.03037"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.39104"
                        y3="-3.46676"
                        z3="-0.03446"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.43653"
                        y3="-0.09197"
                        z3="0.00921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19702"
                        y3="0.64127"
                        z3="0.00048"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9665"
                        y3="-0.16005"
                        z3="-0.0202"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.78156"
                        y3="2.1208"
                        z3="0.03242"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.88483"
                        y3="0.61021"
                        z3="0.04356"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.35461"
                        y3="0.45606"
                        z3="-0.03024"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.37023"
                        y3="-2.0945"
                        z3="-0.02015"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.33468"
                        y3="3.05827"
                        z3="0.04712"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.02754"
                        y3="-0.48182"
                        z3="0.02416"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.34854"
                        y3="1.01714"
                        z3="0.95843"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.37236"
                        y3="1.05268"
                        z3="-0.84187"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.28125"
                        y3="-3.95619"
                        z3="-0.0303"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.49249"
                        y3="-3.96895"
                        z3="-0.05213"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
               </bondArray>
               <formula concise="C7H6F3N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.1036095999999</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/C7H6F3N5/c1-15-2-12-3-4(7(8,9)10)13-6(11)14-5(3)15/h2H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,14,1,2,3,8,5,7,6,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2N2NC3C3C3C3CCC3HHHHHH/rB:;;;;;;;s4s6;s5s9;s7s10;s4s5;s4;s1s2s3s11;s6s7s8;s12;s13;s13;s13;s8;s8;/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-20083.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=000249119-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249119</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            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 cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">19 19 19 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 1 1 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001097 0.000206 0.018544 0.004291</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.776858e-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">1016.6683649517</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="2.541482"
                                 y3="1.290572"
                                 z3="-1.160026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.566635"
                                 y3="1.268544"
                                 z3="1.111557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.387287"
                                 y3="-0.491944"
                                 z3="-0.050867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.440516"
                                 y3="0.873519"
                                 z3="0.029113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.442946"
                                 y3="2.029023"
                                 z3="0.015707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.578116"
                                 y3="-1.434788"
                                 z3="-0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.88743"
                                 y3="-1.511333"
                                 z3="-0.030367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.391035"
                                 y3="-3.466755"
                                 z3="-0.034464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.436525"
                                 y3="-0.091967"
                                 z3="0.009211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.197018"
                                 y3="0.641272"
                                 z3="0.000481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.966497"
                                 y3="-0.160051"
                                 z3="-0.020199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.781558"
                                 y3="2.120795"
                                 z3="0.032418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.884825"
                                 y3="0.610213"
                                 z3="0.043555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.35461"
                                 y3="0.456062"
                                 z3="-0.030244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.370227"
                                 y3="-2.094498"
                                 z3="-0.020145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.334682"
                                 y3="3.058274"
                                 z3="0.047123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.027538"
                                 y3="-0.481819"
                                 z3="0.024162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.348536"
                                 y3="1.017136"
                                 z3="0.958428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.372363"
                                 y3="1.052682"
                                 z3="-0.84187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.281245"
                                 y3="-3.956185"
                                 z3="-0.030304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.492489"
                                 y3="-3.96895"
                                 z3="-0.052132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H6F3N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.1036095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6F3N5/c1-15-2-12-3-4(7(8,9)10)13-6(11)14-5(3)15/h2H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,14,1,2,3,8,5,7,6,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2N2NC3C3C3C3CCC3HHHHHH/rB:;;;;;;;s4s6;s5s9;s7s10;s4s5;s4;s1s2s3s11;s6s7s8;s12;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.271829 0.000000 2.263401 2.263629 0.000000 5.138900 5.138024 5.986165 0.000000 3.291575 3.291929 4.585890 2.307738 0.000000 5.073742 5.071877 5.054375 2.464325 3.645115 0.000000 3.444225 3.442591 2.699789 4.094665 3.782346 2.466913 0.000000 5.700764 5.699494 4.808897 4.800249 5.496252 2.353550 2.336272 0.000000 4.370706 4.369376 4.840739 1.393039 2.342187 1.350301 2.723405 3.533292 0.000000 3.044298 3.043967 3.759529 2.255669 1.409456 2.493483 2.410537 4.112755 1.440171 0.000000 2.425714 2.425324 2.443628 3.560679 2.603817 2.846119 1.353631 3.574547 2.404166 1.412910 0.000000 4.560687 4.560445 5.792262 1.410650 1.341858 3.561552 4.507748 5.758363 2.239621 2.168127 3.571671 0.000000 6.573349 6.572318 7.355765 1.468185 3.722946 3.083000 5.223106 5.369760 2.547236 3.688189 4.912504 2.589539 0.000000 1.416946 1.417318 1.401985 4.813629 3.209772 4.363774 2.454233 4.788223 3.830744 2.558525 1.518734 4.459052 6.241775 0.000000 4.608262 4.606079 4.085099 3.619067 4.124318 1.376442 1.386321 1.372489 2.268917 2.741325 2.351365 4.445595 4.435304 3.732318 0.000000 5.325313 5.325323 6.734581 2.187391 2.153836 4.556564 5.591898 6.808849 3.275995 3.227024 4.610849 1.088590 2.897578 5.363483 5.514949 0.000000 6.906207 6.908641 7.415212 2.087008 4.376494 2.628390 5.021930 4.705043 2.620221 3.991839 5.004587 3.437745 1.101489 6.450922 3.997327 3.924098 0.000000 7.213526 6.921434 7.946003 2.127156 4.143220 3.821906 5.897984 6.062419 3.257442 4.277153 5.531099 2.943626 1.103452 6.798856 5.144591 3.008709 1.795204 0.000000 6.925249 7.211946 7.951335 2.126674 4.138719 3.834449 5.907464 6.076857 3.264001 4.279290 5.536180 2.935560 1.103381 6.801975 5.157234 2.994136 1.795441 1.800807 0.000000 6.589232 6.588461 5.813483 4.967241 6.043805 2.538987 3.268096 1.015890 3.867539 4.723675 4.411698 6.097863 5.257002 5.717287 2.072664 7.093544 4.429030 5.926195 5.941582 0.000000 5.752249 5.752182 4.524315 5.662034 6.070858 3.272924 2.489244 1.016428 4.330803 4.661795 3.838413 6.501033 6.335516 4.800907 2.063704 7.575264 5.709339 7.022664 7.036139 1.773914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6F3N5</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="-2.497638"
                                 y3="-1.27539"
                                 z3="-1.135197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.496523"
                                 y3="-1.273783"
                                 z3="1.136631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.324689"
                                 y3="0.499747"
                                 z3="-0.000359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.499095"
                                 y3="-0.885069"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.497687"
                                 y3="-2.033992"
                                 z3="-0.000728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.644058"
                                 y3="1.426167"
                                 z3="0.000938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.8214"
                                 y3="1.510885"
                                 z3="0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.463402"
                                 y3="3.462154"
                                 z3="-0.000901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.498144"
                                 y3="0.083773"
                                 z3="0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.256197"
                                 y3="-0.645378"
                                 z3="-0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.904819"
                                 y3="0.159827"
                                 z3="-0.000662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.836091"
                                 y3="-2.130204"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.944338"
                                 y3="-0.626539"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.294988"
                                 y3="-0.451714"
                                 z3="-0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.438216"
                                 y3="2.089897"
                                 z3="0.001324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.38624"
                                 y3="-3.069547"
                                 z3="-0.000434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.090434"
                                 y3="0.46516"
                                 z3="-0.011147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.417218"
                                 y3="-1.043187"
                                 z3="0.905837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.420166"
                                 y3="-1.062561"
                                 z3="-0.894863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.355217"
                                 y3="3.948668"
                                 z3="-0.002634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.418599"
                                 y3="3.967319"
                                 z3="-0.00384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H6F3N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.1036095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6F3N5/c1-15-2-12-3-4(7(8,9)10)13-6(11)14-5(3)15/h2H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,14,1,2,3,8,5,7,6,4/E:(8,9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.2,13.2,14.2/rA:21FFFNN2N2N2NC3C3C3C3CCC3HHHHHH/rB:;;;;;;;s4s6;s5s9;s7s10;s4s5;s4;s1s2s3s11;s6s7s8;s12;s13;s13;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8764121 0.4902999 0.3355598</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= 5253 NPrTT= 27828 LenC2= 4775 LenP2D= 16499.</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= 162 RedAO= T EigKep= 1.49D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21.</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">-842.473981357191</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.547655129933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073673772741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.659711691441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112056561508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.662097009235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002385317794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.691517163061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029420153827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694247677808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002730514747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694744540987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000496863178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694764454427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019913440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694768567647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004113220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694823714636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055146990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694823796522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694823880143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694823933114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694823944485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694823944769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694823944785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.694823944800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-842.694823945</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.391439394983e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.013208063009e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.314700934614e+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=89431030.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99532 IEndB=       99532 NGot=   939524096 MDV=   852258359</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258359 LenY=   852231674</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=  13203 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523720 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=89337977.</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= 13203 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 8.92D-15 1.52D-09 XBig12= 3.54D+02 1.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 8.92D-15 1.52D-09 XBig12= 1.67D+02 1.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 8.92D-15 1.52D-09 XBig12= 7.10D-01 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 8.92D-15 1.52D-09 XBig12= 8.25D-04 3.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 8.92D-15 1.52D-09 XBig12= 1.74D-07 4.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.92D-15 1.52D-09 XBig12= 2.30D-11 4.83D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.92D-15 1.52D-09 XBig12= 9.19D-15 1.44D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 326 with 66 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 112.85 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">132.621 -17.242 149.201 0.033 0.005 56.725</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">266.865 -49.661 323.223 0.076 0.046 92.168</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">PT883.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 01:40:21 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-24.29703 -24.29383 -24.29372 -14.08548 -14.03362 -14.02750 -14.02552 -14.01747 -10.14872 -10.02937 -10.00018 -9.99158 -9.98524 -9.96131 -9.95863 -1.18182 -1.10541 -1.10149 -0.97565 -0.93716 -0.86117 -0.84819 -0.83247 -0.72801 -0.69550 -0.66755 -0.61374 -0.60747 -0.56608 -0.54156 -0.51871 -0.50879 -0.50522 -0.49571 -0.45972 -0.45551 -0.45453 -0.43308 -0.41753 -0.41289 -0.38567 -0.38047 -0.37817 -0.37091 -0.35499 -0.34834 -0.34316 -0.33356 -0.31787 -0.29207 -0.28793 -0.25376 -0.24796 -0.22192 -0.20958</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.10415 -0.04877 -0.02568 0.03547 0.04675 0.05646 0.05807 0.06520 0.07021 0.08923 0.09905 0.11338 0.11673 0.12828 0.14937 0.16188 0.17031 0.18789 0.19372 0.19801 0.21168 0.22027 0.23805 0.24656 0.24832 0.26431 0.26980 0.28439 0.28717 0.29741 0.30631 0.31405 0.32216 0.34069 0.34288 0.36039 0.37043 0.39021 0.39839 0.42241 0.42392 0.43455 0.43718 0.45257 0.48662 0.50828 0.52172 0.54823 0.55765 0.58374 0.58691 0.59476 0.61930 0.63251 0.66734 0.67479 0.70406 0.71833 0.75677 0.77467 0.77752 0.78683 0.79294 0.83503 0.85484 0.86959 0.87787 0.90637 0.91572 0.95405 0.96982 0.98317 0.99026 1.03506 1.03754 1.05214 1.07934 1.10370 1.10382 1.12278 1.14625 1.18023 1.20419 1.24287 1.31729 1.38223 1.42240 1.44181 1.51564 1.78852 1.88891 2.21132 22.26279 22.42185 22.44017 22.47868 22.51670 22.55935 22.70274 31.43713 31.45408 31.50727 31.51787 31.54552 52.91027 52.94964 53.07550</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="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 F F N N N N N C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.156365 -0.156584 -0.140510 -0.172882 -0.024485 -0.049312 -0.067030 -0.584792 0.191942 -0.061287 0.083417 -0.220025 -0.629041 0.312331 -0.038293 0.269651 0.273640 0.246208 0.245876 0.333630 0.343911</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">F F F N N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.156365 -0.156584 -0.140510 -0.172882 -0.024485 -0.049312 -0.067030 0.092748 0.191942 -0.061287 0.083417 0.049626 0.136683 0.312331 -0.038293</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.85821738e+00 1.09802209e+00 -4.59066739e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.32621185e+02 -1.72420328e+01 1.49201079e+02 3.34106763e-02 4.67145147e-03 5.67253159e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.8663 -3.8335 -0.0007 0.0004 0.0010 3.9197 24.3290 56.8998 70.8024</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">23.6030 56.8679 70.7964 125.4126 138.2573 162.8354 214.9412 260.7640 271.4660 296.2208 302.8964 349.1015 379.7221 457.6163 463.0309 479.9985 498.1650 521.7426 528.8767 621.3606 634.7064 655.3203 662.5767 699.5644 721.7975 793.3450 796.3542 832.0191 868.1755 955.4273 1000.8311 1015.4882 1040.7662 1057.6292 1083.0704 1126.1129 1195.8295 1225.2515 1268.8286 1287.4423 1310.7688 1363.1048 1404.0496 1420.5656 1459.8202 1480.2478 1481.2718 1516.7930 1544.3278 1594.2458 1613.0803 2998.9895 3090.8483 3116.7904 3229.3097 3562.9074 3720.7183</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">13.5563 1.0286 5.4713 8.9615 5.7993 5.4875 3.2162 5.6682 7.2286 10.7084 12.2962 8.2358 3.7876 11.0674 11.6877 1.2606 6.9550 1.0439 6.0962 4.2713 12.8654 5.6894 10.7171 7.3003 12.1787 11.1715 5.0982 1.6668 10.4786 5.4641 12.9914 2.4862 2.8457 5.3518 3.8554 1.3114 2.0599 4.9568 3.7676 3.3567 6.5907 7.1059 6.6993 1.6853 2.2046 1.0616 1.1199 2.6478 9.8969 7.2758 1.6901 1.0334 1.1030 1.1011 1.0985 1.0444 1.1060</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0044 0.0020 0.0162 0.0830 0.0653 0.0857 0.0875 0.2271 0.3139 0.5536 0.6647 0.5914 0.3218 1.3655 1.4764 0.1711 1.0169 0.1674 1.0047 0.9716 3.0537 1.4395 2.7721 2.1050 3.7384 4.1427 1.9049 0.6798 4.6534 2.9388 7.6671 1.5106 1.8161 3.5271 2.6646 0.9798 1.7356 4.3843 3.5737 3.2780 6.6717 7.7791 7.7812 2.0038 2.7681 1.3705 1.4478 3.5891 13.9069 10.8954 2.5911 5.4763 6.2086 6.3024 6.7496 7.8111 9.0213</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.0000 0.0176 0.9534 0.3322 3.3353 4.6996 3.0258 0.4389 8.5771 2.7885 0.9963 0.8134 6.6272 20.7135 5.2985 274.7541 1.6603 15.7120 7.6115 18.4786 11.9661 10.0280 0.0951 9.8508 5.5968 0.1446 21.5955 7.5568 71.3999 32.5873 238.4208 39.6066 41.1947 111.7841 96.2237 0.4660 41.1023 135.5349 3.9531 44.7846 20.8681 95.2680 33.2507 29.7661 84.7972 22.1285 38.4066 84.6538 31.3029 144.2430 526.5751 49.6800 18.9562 2.2686 0.0621 153.4212 54.0885</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">9 9 9 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.12 -0.37 0.24 -0.12 0.37 0.24 0.00 0.00 -0.42 0.00 0.00 -0.08 0.00 0.00 -0.17 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.23 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.22 0.00 0.00 0.08 0.00 -0.12 -0.11 0.00 0.12 -0.12 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.55 0.10 -0.49 -0.30 -0.09 0.49 -0.31 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.15 -0.03 0.07 0.15 0.03 0.07 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 -0.26 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 0.34 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.11 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                     </module>
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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="21">9 9 9 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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                     </list>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">-842.542636</scalar>
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-842.596618</scalar>
                  </list>
               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.818</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.745</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.726</scalar>
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