<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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:run.date">
                  <scalar dataType="xsd:string">10-May-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">27</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">27</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">56</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">56</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">345</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H12F2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H12F2O2)]</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="4.59182"
                        y3="0.43028"
                        z3="-2.99207"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.88108"
                        y3="0.47245"
                        z3="-1.78501"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.58941"
                        y3="1.0150"
                        z3="-1.75101"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.00848"
                        y3="1.51538"
                        z3="-2.92407"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.71922"
                        y3="1.47321"
                        z3="-4.13113"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.01089"
                        y3="0.93066"
                        z3="-4.16513"/>
                  <atom elementType="H"
                        id="a7"
                        x3="5.57804"
                        y3="0.01604"
                        z3="-3.01803"/>
                  <atom elementType="H"
                        id="a8"
                        x3="4.32463"
                        y3="0.0904"
                        z3="-0.88936"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.02226"
                        y3="1.92962"
                        z3="-2.89811"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.27567"
                        y3="1.85526"
                        z3="-5.02678"/>
                  <atom elementType="H"
                        id="a11"
                        x3="4.55355"
                        y3="0.89847"
                        z3="-5.08675"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.80838"
                        y3="1.06133"
                        z3="-0.42457"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.10769"
                        y3="0.24147"
                        z3="0.1944"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.27073"
                        y3="0.98148"
                        z3="-0.39511"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.04697"
                        y3="0.05871"
                        z3="-0.83381"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.06961"
                        y3="1.03051"
                        z3="0.61814"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.31983"
                        y3="2.15916"
                        z3="-1.19254"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.02051"
                        y3="2.11014"
                        z3="-2.20579"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-1.66776"
                        y3="2.08917"
                        z3="-1.16671"/>
                  <atom elementType="F"
                        id="a20"
                        x3="0.08101"
                        y3="3.3234"
                        z3="-0.63903"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.08461"
                        y3="2.29242"
                        z3="0.24849"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.68459"
                        y3="3.38813"
                        z3="-0.57874"/>
                  <atom elementType="O"
                        id="a23"
                        x3="1.71813"
                        y3="3.27562"
                        z3="-1.83165"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.21275"
                        y3="4.7058"
                        z3="0.06368"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.45027"
                        y3="5.52357"
                        z3="-0.5842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.15457"
                        y3="4.66858"
                        z3="0.21782"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.70559"
                        y3="4.84078"
                        z3="1.00379"/>
               </atomArray>
               <bondArray/>
               <formula concise="C11H12F2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.11330640000006</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/C11H12F2O2/c1-11(14)13-10(12)7-9(15-11)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,6,1,5,2,4,14,3,12,17,22,19,20,23,21/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.2,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFF2OCO1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s20s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/opt/software/greenwich/gaussian/g16/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=dsty-bacb.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=12GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq 6-31+g(d,p) scrf=(smd,solvent=acetonitrile) empiricaldispe</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=2,74=-13,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=2/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=2,74=-13,124=31/1,2,3</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=5,53=2/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 1 12 1 19 19 16 12 16 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 18.9984032 18.9984032 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 1 0 1 1 1 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/software/greenwich/gaussian/g16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 17 20 21 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 6 7 3 8 4 12 5 9 6 10 11 13 14 21 15 16 17 18 19 20 22 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4014 1.4014 1.07 1.4014 1.07 1.4014 1.54 1.4014 1.07 1.4014 1.07 1.07 1.07 1.54 1.43 1.07 1.07 1.54 1.07 1.35 1.35 1.606 1.43 1.2584 1.54 1.07 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 14 14 14 18 18 19 17 12 20 20 20 21 21 23 22 22 22 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 21 22 22 22 22 22 22 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 22 21 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 109.4712 121.4201 109.4712 103.2095 109.4712 103.2095 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 110.2803 109.4712 105.6733 89.1765 75.1803 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 21 21 21 3 13 14 12 12 12 15 15 15 16 16 16 14 18 19 17 17 17 12 12 12 20 20 20 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 20 20 20 21 21 21 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 20 20 20 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 21 13 14 21 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 22 22 22 21 23 24 20 23 24 25 26 27 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-0.0001 179.9999 -179.9999 0.0001 0.0002 -179.9998 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 179.9999 -180.0 -0.0001 -30.0 -150.0 90.0 150.0 30.0 -90.0 0.0 179.9999 -179.9998 0.0001 -0.0002 179.9998 179.9999 -0.0001 60.0 180.0 -60.0 -62.9982 57.0018 177.0018 -177.0018 -57.0018 62.9982 60.0 180.0 -70.613 60.0 180.0 -60.0 -60.0 60.0 180.0 -180.0 -60.0 60.0 56.582 -63.418 176.582 -61.2646 59.7549 -178.8417 68.3233 -30.0 150.0 -110.2167 9.7833 129.7833 150.0 -90.0 30.0 -30.0 90.0 -150.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <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>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">345</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">345</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">345</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">1106.9401293364</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX=  0.250000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.750000  0.750000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </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">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 345 RedAO= T EigKep= 1.34D-06 NBF= 345</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 84 out of a maximum of 157</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="75">0.00000 0.00044 0.00082 0.00273 0.00372 0.00852 0.01127 0.01439 0.01528 0.01967 0.02045 0.02067 0.02087 0.02119 0.02138 0.02217 0.02277 0.03031 0.03588 0.03843 0.04211 0.04463 0.04716 0.05415 0.06123 0.07688 0.08296 0.08878 0.09029 0.11642 0.12198 0.13162 0.14402 0.15094 0.15360 0.15862 0.15944 0.15999 0.16034 0.16595 0.18095 0.18571 0.19819 0.21545 0.21981 0.22321 0.23975 0.26139 0.26877 0.28322 0.29316 0.31664 0.32002 0.33188 0.35709 0.36461 0.36600 0.37077 0.37185 0.37230 0.37234 0.37239 0.37283 0.37376 0.37857 0.38513 0.41027 0.41515 0.43000 0.44764 0.45496 0.45683 0.46327 0.48387 0.79578</array>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="147">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">2.63185 2.62828 2.05380 2.66166 2.05067 2.64351 2.90772 2.64619 2.05382 2.63691 2.05167 2.05344 2.06649 2.90117 2.71203 2.05599 2.07310 2.85205 2.06524 2.65165 2.56720 5.60699 2.55257 2.29472 2.82374 2.06708 2.10798 2.06894 2.09479 2.09087 2.09752 2.12184 2.07441 2.08689 2.05748 2.09734 2.12530 2.10187 2.11390 2.06739 2.11067 2.07966 2.09286 2.07943 2.10012 2.10362 1.85439 2.06182 1.98500 1.82972 1.76490 1.93308 1.87115 1.89928 2.07084 1.86075 1.87836 1.87339 2.03124 1.89740 1.90887 1.88727 1.89344 1.83565 1.54915 2.10358 1.45094 1.29001 2.02401 2.17702 1.93116 2.17499 1.90530 1.94563 1.91948 1.91185 1.91473 1.86650 -0.01014 3.14067 3.13259 0.00021 -0.00605 3.13966 3.13441 -0.00307 0.02492 3.08405 -3.12595 -0.06682 -0.02384 3.12548 -3.08157 0.06774 -1.18457 3.05178 0.74124 1.87128 -0.17556 -2.48609 0.00847 -3.13244 -3.14065 0.00164 0.00689 -3.13883 -3.13540 0.00207 0.93795 2.94415 -1.19188 -1.12199 0.88421 3.03137 -3.01195 -1.00575 1.14141 0.92404 2.90410 -1.44692 0.69643 2.83150 -1.45618 -1.42977 0.70530 2.70080 2.85641 -1.29170 0.70380 1.08524 -1.14688 3.12025 -1.11115 1.14379 -3.02503 1.16863 0.03474 -3.10378 -1.54215 0.57231 2.63948 3.12883 -1.03989 1.02727 -0.00969 2.10476 -2.11125</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">-0.00123 0.00528 0.00004 -0.00867 0.00205 -0.00110 -0.01308 -0.00372 -0.00080 -0.00257 0.00099 0.00004 0.00102 -0.00583 0.00641 0.00446 -0.00161 -0.00166 -0.00173 -0.01148 0.01084 0.00091 -0.00516 -0.00303 0.00044 -0.00243 -0.01309 -0.00002 0.00036 -0.00086 0.00050 -0.00334 0.00267 0.00067 0.00459 -0.00810 0.00353 0.00056 -0.00056 0.00000 -0.00246 0.00114 0.00132 0.00030 0.00043 -0.00072 0.00113 -0.00072 -0.00401 -0.00082 0.00064 0.00409 0.00186 -0.00041 -0.00338 -0.00034 0.00112 0.00139 0.00034 -0.00137 0.00347 -0.00071 -0.00201 0.00023 -0.00246 -0.00037 0.00067 -0.00141 0.00001 -0.00366 0.00059 0.00306 0.00160 -0.00367 -0.00008 0.00076 -0.00016 0.00156 0.00004 0.00011 0.00006 0.00014 0.00011 0.00004 0.00008 0.00001 -0.00019 0.00026 -0.00026 0.00020 0.00020 0.00001 0.00032 0.00013 -0.00060 0.00004 -0.00108 -0.00010 0.00053 -0.00059 -0.00019 -0.00014 -0.00000 0.00005 -0.00005 0.00003 -0.00010 -0.00003 0.00108 0.00144 0.00041 0.00068 0.00103 0.00000 -0.00131 -0.00095 -0.00199 -0.00161 -0.00156 -0.00073 0.00217 0.00038 0.00176 0.00114 -0.00065 0.00073 0.00031 -0.00148 -0.00010 0.00088 -0.00055 0.00107 0.00133 -0.00250 0.00035 -0.00098 -0.00136 -0.00070 0.00089 0.00055 0.00014 -0.00020 -0.00054 -0.00096 0.00048 0.00013 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">-0.00210 0.01056 0.00035 -0.01441 0.00435 -0.00438 -0.03934 -0.00704 -0.00187 -0.00498 0.00238 0.00024 0.00280 -0.01849 0.02560 0.01159 -0.00377 -0.00308 -0.00473 -0.04134 0.03712 0.01931 -0.01173 -0.00184 0.00279 -0.00733 -0.03911 -0.00113 0.00256 -0.00239 -0.00017 -0.01280 0.01203 0.00077 0.01352 -0.02968 0.01668 0.00220 -0.00569 0.00350 -0.00912 0.00462 0.00449 0.00374 -0.00029 -0.00345 0.00516 -0.00478 -0.02092 0.00294 0.00198 0.01812 0.00607 -0.00483 -0.00640 0.00257 0.00422 -0.00070 0.00186 0.00086 0.01453 -0.00384 -0.01335 -0.00056 -0.00855 -0.00184 0.00581 -0.00593 -0.00805 -0.01503 0.00131 0.01372 0.01049 -0.03312 0.00098 0.00335 0.00618 0.01212 -0.00084 -0.00024 0.00173 0.00233 0.00261 0.00270 0.00003 0.00012 -0.00383 0.00431 -0.00437 0.00376 0.00675 0.00155 0.00057 -0.00463 -0.01124 -0.01599 -0.01584 -0.00303 -0.00778 -0.00763 -0.00543 -0.00312 -0.00038 0.00193 0.00049 0.00041 -0.00184 -0.00192 0.01351 0.01723 0.00732 0.00755 0.01127 0.00136 -0.00366 0.00006 -0.00985 -0.00327 -0.00457 0.00627 0.00486 0.00179 0.00940 -0.00225 -0.00533 0.00229 -0.00694 -0.01002 -0.00240 -0.00108 -0.00405 0.00667 0.00727 -0.00985 0.00347 -0.01042 -0.01417 -0.01687 -0.02173 -0.03182 -0.03665 -0.02603 -0.03612 -0.04095 -0.02872 -0.03881 -0.04363</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">0.00015 -0.00027 0.00007 -0.00039 -0.00014 0.00045 -0.00043 -0.00007 -0.00040 -0.00009 0.00006 0.00005 0.00013 0.00016 0.00061 0.00036 -0.00019 0.00012 -0.00040 0.00222 -0.00254 0.00210 -0.00116 0.00017 0.00061 0.00101 -0.00130 0.00168 -0.00011 0.00009 0.00001 0.00008 0.00026 -0.00033 0.00004 -0.00253 0.00230 -0.00021 0.00081 -0.00059 0.00007 0.00009 -0.00016 0.00013 -0.00019 0.00006 0.00018 0.00022 -0.00147 0.00030 -0.00002 0.00088 -0.00085 -0.00118 0.00026 0.00283 -0.00003 -0.00063 -0.00067 -0.00120 0.00321 -0.00276 0.00113 0.00032 -0.00033 0.00194 -0.00353 -0.00182 0.01585 -0.00017 0.00042 -0.00028 -0.00201 0.01087 -0.01038 0.00421 -0.00869 0.00587 -0.00112 -0.00222 -0.00044 -0.00154 -0.00055 0.00199 -0.00123 0.00131 0.00082 -0.00171 0.00193 -0.00060 0.00114 0.00061 0.00396 0.00342 0.01865 0.01800 0.01803 0.01590 0.01525 0.01528 -0.00284 -0.00129 -0.00232 -0.00077 0.00251 -0.00003 0.00096 -0.00159 -0.00838 -0.00610 -0.00781 -0.00896 -0.00668 -0.00839 -0.00943 -0.00716 -0.00886 -0.00203 -0.00243 -0.00179 0.00907 0.00397 0.00540 0.01005 0.00495 0.00638 0.00711 0.00200 0.00344 0.00097 -0.00122 0.00128 -0.00201 0.00018 -0.00153 0.00417 0.00936 0.01987 0.12812 0.13904 0.14646 0.12579 0.13671 0.14412 0.13627 0.14720 0.15461</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">-0.00195 0.01029 0.00041 -0.01480 0.00421 -0.00393 -0.03976 -0.00710 -0.00227 -0.00507 0.00244 0.00028 0.00293 -0.01833 0.02621 0.01195 -0.00396 -0.00295 -0.00513 -0.03912 0.03458 0.02141 -0.01289 -0.00167 0.00340 -0.00632 -0.04040 0.00055 0.00245 -0.00230 -0.00016 -0.01272 0.01229 0.00044 0.01355 -0.03220 0.01899 0.00199 -0.00488 0.00291 -0.00905 0.00471 0.00433 0.00386 -0.00049 -0.00339 0.00533 -0.00457 -0.02238 0.00324 0.00195 0.01899 0.00522 -0.00601 -0.00616 0.00540 0.00419 -0.00133 0.00118 -0.00035 0.01775 -0.00660 -0.01224 -0.00025 -0.00887 0.00009 0.00224 -0.00786 0.00773 -0.01520 0.00171 0.01344 0.00855 -0.02224 -0.00936 0.00760 -0.00243 0.01797 -0.00196 -0.00245 0.00128 0.00079 0.00205 0.00469 -0.00121 0.00143 -0.00300 0.00263 -0.00245 0.00318 0.00789 0.00216 0.00456 -0.00118 0.00740 0.00201 0.00218 0.01288 0.00748 0.00766 -0.00826 -0.00441 -0.00269 0.00116 0.00301 0.00037 -0.00087 -0.00351 0.00514 0.01113 -0.00048 -0.00140 0.00459 -0.00702 -0.01310 -0.00711 -0.01871 -0.00529 -0.00698 0.00451 0.01393 0.00575 0.01480 0.00780 -0.00038 0.00867 0.00016 -0.00802 0.00103 -0.00014 -0.00528 0.00795 0.00526 -0.00964 0.00190 -0.00623 -0.00474 0.00294 0.10634 0.10716 0.10980 0.09972 0.10055 0.10318 0.10760 0.10843 0.11106</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">2.62990 2.63857 2.05421 2.64686 2.05488 2.63958 2.86796 2.63909 2.05155 2.63185 2.05411 2.05372 2.06941 2.88284 2.73824 2.06794 2.06914 2.84910 2.06011 2.61253 2.60178 5.62840 2.53968 2.29305 2.82714 2.06076 2.06758 2.06949 2.09724 2.08858 2.09736 2.10912 2.08670 2.08733 2.07103 2.06515 2.14429 2.10386 2.10902 2.07030 2.10162 2.08437 2.09719 2.08330 2.09964 2.10023 1.85973 2.05725 1.96263 1.83296 1.76684 1.95207 1.87638 1.89327 2.06468 1.86614 1.88254 1.87206 2.03241 1.89705 1.92662 1.88067 1.88119 1.83540 1.54028 2.10366 1.45317 1.28215 2.03175 2.16183 1.93287 2.18843 1.91385 1.92339 1.91012 1.91945 1.91230 1.88447 -0.01210 3.13822 3.13387 0.00100 -0.00399 -3.13883 3.13320 -0.00164 0.02192 3.08668 -3.12840 -0.06364 -0.01594 3.12764 -3.07702 0.06656 -1.17717 3.05378 0.74342 1.88416 -0.16808 -2.47844 0.00020 -3.13685 3.13985 0.00280 0.00990 -3.13845 -3.13627 -0.00144 0.94309 2.95528 -1.19235 -1.12339 0.88881 3.02436 -3.02505 -1.01285 1.12270 0.91875 2.89711 -1.44241 0.71036 2.83725 -1.44138 -1.42196 0.70493 2.70948 2.85658 -1.29972 0.70483 1.08510 -1.15216 3.12821 -1.10589 1.13415 -3.02314 1.16240 0.03000 -3.10085 -1.43581 0.67947 2.74927 -3.05463 -0.93934 1.13046 0.09791 2.21319 -2.00019</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">0.013086 0.002824 0.259381 0.048843</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.580249e-05</scalar>
                     </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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0171477707</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </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="C"
                                 id="a1"
                                 x3="4.591818"
                                 y3="0.430284"
                                 z3="-2.992072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.881077"
                                 y3="0.472449"
                                 z3="-1.785013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.589409"
                                 y3="1.014996"
                                 z3="-1.75101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.00848"
                                 y3="1.515378"
                                 z3="-2.924067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.71922"
                                 y3="1.473212"
                                 z3="-4.131126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.010889"
                                 y3="0.930663"
                                 z3="-4.165129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="5.578035"
                                 y3="0.016035"
                                 z3="-3.018034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="4.324629"
                                 y3="0.090396"
                                 z3="-0.889358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.022262"
                                 y3="1.929623"
                                 z3="-2.898106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.275668"
                                 y3="1.855263"
                                 z3="-5.026781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.553553"
                                 y3="0.898466"
                                 z3="-5.086746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.808375"
                                 y3="1.061332"
                                 z3="-0.424571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.107694"
                                 y3="0.241467"
                                 z3="0.194404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.270729"
                                 y3="0.981482"
                                 z3="-0.395106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.046971"
                                 y3="0.058713"
                                 z3="-0.833814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.069614"
                                 y3="1.03051"
                                 z3="0.618137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.319828"
                                 y3="2.159164"
                                 z3="-1.192544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.020515"
                                 y3="2.110135"
                                 z3="-2.205788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-1.667765"
                                 y3="2.089165"
                                 z3="-1.166714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="0.081008"
                                 y3="3.323405"
                                 z3="-0.639034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.084614"
                                 y3="2.29242"
                                 z3="0.248491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.68459"
                                 y3="3.388127"
                                 z3="-0.578739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="1.718127"
                                 y3="3.275621"
                                 z3="-1.831651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.212754"
                                 y3="4.705801"
                                 z3="0.063683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.450272"
                                 y3="5.523566"
                                 z3="-0.584195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.154568"
                                 y3="4.668583"
                                 z3="0.217815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.705588"
                                 y3="4.840782"
                                 z3="1.003787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C11H12F2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.11330640000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12F2O2/c1-11(14)13-10(12)7-9(15-11)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,6,1,5,2,4,14,3,12,17,22,19,20,23,21/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.2,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFF2OCO1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s20s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.401400 0.000000 2.427296 1.401400 0.000000 2.802800 2.427296 1.401400 0.000000 2.427296 2.802800 2.427296 1.401400 0.000000 1.401400 2.427296 2.802800 2.427296 1.401400 0.000000 1.070000 2.146700 3.396345 3.872800 3.396345 2.146700 0.000000 2.146700 1.070000 2.146700 3.396345 3.872800 3.396345 2.471400 0.000000 3.872800 3.396345 2.146700 1.070000 2.146700 3.396345 4.942800 4.280590 0.000000 3.396345 3.872800 3.396345 2.146700 1.070000 2.146700 4.280590 4.942800 2.471400 0.000000 2.146700 3.396345 3.872800 3.396345 2.146700 1.070000 2.471400 4.280590 4.280590 2.471400 0.000000 3.838989 2.548270 1.540000 2.548270 3.838989 4.342800 4.693509 2.736837 2.736837 4.693509 5.412800 0.000000 4.044769 2.667646 2.148263 3.370097 4.538874 4.806524 4.734327 2.472279 3.686685 5.467480 5.856998 1.070000 0.000000 5.071475 3.901996 2.686238 3.114557 4.493857 5.310786 5.998277 4.180003 2.780068 5.122079 6.353028 1.540000 2.066297 0.000000 5.129766 4.062698 2.950631 3.273516 4.530440 5.322046 6.034346 4.372068 2.984101 5.118908 6.321190 2.148263 2.394413 1.070000 0.000000 5.926451 4.657738 3.561390 4.135309 5.525313 6.288092 6.793146 4.739802 3.790061 6.168117 7.344168 2.148263 2.354316 1.070000 1.747303 0.000000 5.509228 4.565483 3.175636 2.972146 4.282711 5.394496 6.535304 5.093398 2.182392 4.640079 6.364277 2.514809 3.390287 1.540000 2.148263 2.148263 0.000000 4.933250 4.214619 2.829376 2.195830 3.375739 4.599267 5.994250 4.933329 1.231010 3.620591 5.506043 2.732978 3.689059 2.148263 2.468846 3.024610 1.070000 0.000000 6.728015 5.812548 4.429308 4.114887 5.330363 6.525314 7.760597 6.323036 3.203031 5.523177 7.449108 3.700104 4.418226 2.362224 2.619262 2.619262 1.350000 1.982524 0.000000 5.852721 4.886895 3.585710 3.493635 4.751640 5.796768 6.842195 5.340723 2.816379 5.120966 6.757672 2.854254 3.781589 2.362224 3.273001 2.619262 1.350000 1.982524 2.204541 0.000000 4.500541 3.267218 2.425826 3.267218 4.500541 5.004493 5.296801 3.340850 3.340851 5.296801 6.041814 1.430000 2.051796 2.328724 3.271772 2.523837 2.806364 3.212043 4.015528 2.421790 0.000000 4.798436 3.844585 2.797261 3.018718 4.166151 4.930820 5.699129 4.235719 2.818754 4.741743 5.895040 2.335180 3.267757 2.797261 3.761431 3.173027 2.429979 2.655127 3.642980 1.606020 1.430000 0.000000 4.207211 3.540947 2.424058 2.091921 3.088439 4.025010 5.189537 4.222253 1.852907 3.540781 4.928099 2.625089 3.669162 3.069478 3.802597 3.773327 2.410019 2.092898 3.648846 2.026024 2.329803 1.258400 0.000000 6.247860 5.334688 4.337088 4.442818 5.505951 6.321715 7.109610 5.647478 4.063944 5.930276 7.223826 3.724958 4.555028 3.868909 4.897738 3.931876 3.226806 3.648207 4.081427 1.919812 2.572683 1.540000 2.427572 0.000000 6.450481 5.732762 4.794402 4.674630 5.531394 6.361965 7.300335 6.154216 4.295789 5.820162 7.162043 4.479425 5.379497 4.696553 5.671743 4.893179 3.850006 4.040455 4.675103 2.592026 3.396477 2.148263 2.584792 1.070000 0.000000 6.925008 5.958669 4.811800 4.821941 5.975042 6.932060 7.844164 6.290869 4.238367 6.318198 7.855140 4.019950 4.838863 3.739503 4.732594 3.666891 2.917421 3.526681 3.448364 1.596592 3.061399 2.148263 2.930080 1.070000 1.747303 0.000000 6.614356 5.620720 4.796528 5.155394 6.223770 6.879036 7.378961 5.745392 4.915948 6.753226 7.794059 4.041660 4.687268 4.348554 5.414464 4.221165 4.014630 4.538422 4.864358 2.764155 2.684824 2.148263 3.238764 1.070000 1.747303 1.747303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12F2O2</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="C"
                                 id="a1"
                                 x3="3.607137"
                                 y3="0.390279"
                                 z3="0.358168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.424526"
                                 y3="0.552521"
                                 z3="1.092355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.230468"
                                 y3="-0.019315"
                                 z3="0.632842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.219022"
                                 y3="-0.753395"
                                 z3="-0.560857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.401633"
                                 y3="-0.915638"
                                 z3="-1.295044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.595691"
                                 y3="-0.343803"
                                 z3="-0.83553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="4.518826"
                                 y3="0.826888"
                                 z3="0.709016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.433265"
                                 y3="1.113008"
                                 z3="2.003771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.307333"
                                 y3="-1.190007"
                                 z3="-0.911704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.392894"
                                 y3="-1.476125"
                                 z3="-2.206459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.498641"
                                 y3="-0.467681"
                                 z3="-1.396097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.069104"
                                 y3="0.158973"
                                 z3="1.439641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.166206"
                                 y3="0.24915"
                                 z3="2.479544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.178426"
                                 y3="-0.909045"
                                 z3="1.421182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.787967"
                                 y3="-1.835232"
                                 z3="1.788086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.989016"
                                 y3="-0.592151"
                                 z3="2.043615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.683076"
                                 y3="-1.100137"
                                 z3="-0.021182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.872486"
                                 y3="-1.417031"
                                 z3="-0.643614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-2.655534"
                                 y3="-2.036387"
                                 z3="-0.037363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-2.175712"
                                 y3="0.068417"
                                 z3="-0.484097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.745056"
                                 y3="1.33985"
                                 z3="0.999732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.059536"
                                 y3="1.219332"
                                 z3="-0.390044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.31927"
                                 y3="0.537939"
                                 z3="-1.145875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.304127"
                                 y3="1.923418"
                                 z3="-0.961759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.129562"
                                 y3="2.180771"
                                 z3="-1.985573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.146418"
                                 y3="1.266651"
                                 z3="-0.897706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.501149"
                                 y3="2.812035"
                                 z3="-0.399227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C11H12F2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.11330640000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12F2O2/c1-11(14)13-10(12)7-9(15-11)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,6,1,5,2,4,14,3,12,17,22,19,20,23,21/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.2,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFF2OCO1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s20s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1585461 0.4527739 0.4293371</array>
                  </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="C"
                                 id="a1"
                                 x3="4.577485"
                                 y3="1.255762"
                                 z3="-2.833066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.720451"
                                 y3="1.392393"
                                 z3="-1.745127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.352673"
                                 y3="1.117505"
                                 z3="-1.869476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.867331"
                                 y3="0.676702"
                                 z3="-3.10285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.727542"
                                 y3="0.53244"
                                 z3="-4.193522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.082936"
                                 y3="0.826264"
                                 z3="-4.066163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="5.634537"
                                 y3="1.48117"
                                 z3="-2.71692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="4.116666"
                                 y3="1.724575"
                                 z3="-0.788517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.815864"
                                 y3="0.441066"
                                 z3="-3.235125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.329626"
                                 y3="0.192326"
                                 z3="-5.146166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.750664"
                                 y3="0.716331"
                                 z3="-4.916548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.48294"
                                 y3="1.215189"
                                 z3="-0.629595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.79667"
                                 y3="0.404388"
                                 z3="0.03628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.021849"
                                 y3="1.029008"
                                 z3="-0.797527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.180479"
                                 y3="0.074354"
                                 z3="-1.308389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.473207"
                                 y3="0.937742"
                                 z3="0.195873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.793982"
                                 y3="2.086985"
                                 z3="-1.544243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.31817"
                                 y3="2.497437"
                                 z3="-2.435078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-2.014696"
                                 y3="1.560105"
                                 z3="-1.923102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-1.099086"
                                 y3="3.137691"
                                 z3="-0.70847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.79576"
                                 y3="2.378638"
                                 z3="0.175495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.823921"
                                 y3="3.603537"
                                 z3="-0.376782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="1.568766"
                                 y3="3.825862"
                                 z3="-1.542062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.223445"
                                 y3="4.631541"
                                 z3="0.634048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.155167"
                                 y3="5.626237"
                                 z3="0.192318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.576041"
                                 y3="4.567982"
                                 z3="1.513773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.252684"
                                 y3="4.443809"
                                 z3="0.957659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C11H12F2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.11330640000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12F2O2/c1-8(14)15-10(7-11(12)13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.391684 0.000000 2.428458 1.400659 0.000000 2.784426 2.406175 1.396808 0.000000 2.407556 2.778494 2.425699 1.396546 0.000000 1.396272 2.416424 2.811417 2.420588 1.392713 0.000000 1.087041 2.148485 3.408966 3.871428 3.395743 2.157968 0.000000 2.147631 1.087398 2.156080 3.393181 3.865865 3.398685 2.466154 0.000000 3.869776 3.400256 2.164335 1.085635 2.140417 3.393046 4.956810 4.304483 0.000000 3.396203 3.865439 3.404876 2.150227 1.086988 2.154619 4.299395 4.952818 2.450596 0.000000 2.159138 3.402398 3.898198 3.406564 2.156294 1.086784 2.490899 4.296411 4.287843 2.487716 0.000000 3.799097 2.506446 1.517657 2.560218 3.836243 4.326805 4.654399 2.687237 2.798758 4.707711 5.413395 0.000000 4.085452 2.801875 2.109404 3.151712 4.332915 4.715404 4.844460 2.793844 3.415468 5.214093 5.775283 1.095086 0.000000 5.034750 3.877475 2.606772 3.001272 4.397558 5.251128 5.990261 4.196570 2.643733 5.013993 6.311971 1.525534 2.095805 0.000000 5.134062 4.140680 2.796398 2.788627 4.121944 5.132972 6.146341 4.632381 2.199884 4.587273 6.143868 2.128199 2.413748 1.094307 0.000000 5.897889 4.643378 3.504793 4.053126 5.447555 6.239857 6.788535 4.759733 3.698667 6.078560 7.312639 2.141234 2.337151 1.094942 1.758958 0.000000 5.586112 4.571971 3.308641 3.391274 4.672945 5.633279 6.562624 4.981659 2.856525 5.130351 6.632814 2.604032 3.469966 1.507676 2.117238 2.109896 0.000000 5.066319 4.243539 3.059006 2.921885 4.028610 4.982268 6.045408 4.793355 2.480881 4.435579 5.918033 2.854458 3.867947 2.219383 2.675765 3.062448 1.090162 0.000000 6.661645 5.740359 4.390066 4.152390 5.357212 6.504795 7.690718 6.237622 3.314472 5.579614 7.445990 3.745075 4.438623 2.349558 2.439196 2.693247 1.382490 2.004722 0.000000 6.346575 5.229595 4.164580 4.537527 5.794480 6.593189 7.219391 5.404384 4.162068 6.334381 7.602005 3.220107 4.051049 2.369581 3.253886 2.459540 1.376804 2.000232 2.191450 0.000000 4.248562 2.892387 2.466276 3.694489 4.833733 5.062875 4.889552 2.596867 4.043106 5.777979 6.117485 1.449013 1.979152 2.464138 3.378928 2.687900 3.122391 3.361236 4.426475 3.120526 0.000000 4.373499 3.218439 2.947553 3.999962 4.981533 5.140810 4.949897 2.992775 4.380357 5.885501 6.124644 2.425776 3.225820 3.195637 4.164210 3.565276 3.242887 3.169952 4.615377 2.978422 1.343942 0.000000 4.162270 3.254651 2.838469 3.527380 4.384020 4.657222 4.838219 3.387481 3.858778 5.174075 5.583978 2.766871 3.774863 3.302541 4.145874 3.940978 2.933646 2.474413 4.256765 2.878522 2.257429 1.213430 0.000000 5.381288 4.288774 4.316571 5.452703 6.353123 6.326912 5.726200 3.749457 5.874680 7.288949 7.247401 3.717069 4.290488 4.479844 5.506348 4.594353 4.508280 4.520370 5.825339 3.882415 2.338538 1.496058 2.411053 0.000000 5.841371 4.912152 4.961721 5.953056 6.746108 6.700051 6.144205 4.475766 6.358231 7.619530 7.546144 4.537045 5.236466 5.182056 6.207316 5.374974 4.923356 4.775981 6.196466 4.194573 3.267470 2.127185 2.567741 1.090508 0.000000 6.234940 5.030238 4.894418 6.044842 7.084122 7.170820 6.625599 4.454243 6.337298 8.004314 8.140177 3.980442 4.423480 4.518816 5.589513 4.372061 4.596066 4.844442 5.809718 3.760372 2.575363 2.136773 3.144666 1.094116 1.789284 0.000000 5.127215 4.103047 4.457243 5.709468 6.489164 6.246177 5.287058 3.345120 6.288043 7.495586 7.116484 4.009408 4.391564 5.046198 6.001143 5.172532 5.309392 5.296228 6.660317 4.839404 2.645627 2.127946 3.076694 1.095126 1.785617 1.770823 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12F2O2</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="C"
                                 id="a1"
                                 x3="3.331713"
                                 y3="0.715775"
                                 z3="0.017683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.060286"
                                 y3="0.872352"
                                 z3="0.561505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.134583"
                                 y3="-0.178526"
                                 z3="0.537543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.5212"
                                 y3="-1.399318"
                                 z3="-0.020371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.799173"
                                 y3="-1.559939"
                                 z3="-0.560118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.706956"
                                 y3="-0.503785"
                                 z3="-0.549274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="4.032562"
                                 y3="1.546415"
                                 z3="0.040204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.779481"
                                 y3="1.825416"
                                 z3="1.003378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.836418"
                                 y3="-2.241361"
                                 z3="-0.045686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.079407"
                                 y3="-2.51651"
                                 z3="-0.99369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="4.700137"
                                 y3="-0.629314"
                                 z3="-0.97228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.20941"
                                 y3="0.030283"
                                 z3="1.210867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.011643"
                                 y3="0.106617"
                                 z3="2.285239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.252768"
                                 y3="-1.074761"
                                 z3="1.078446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.789952"
                                 y3="-2.006803"
                                 z3="1.416982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.075992"
                                 y3="-0.859099"
                                 z3="1.767423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.859424"
                                 y3="-1.32601"
                                 z3="-0.278732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.179422"
                                 y3="-1.284357"
                                 z3="-1.129801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-2.453341"
                                 y3="-2.574418"
                                 z3="-0.274357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a20"
                                 x3="-2.885843"
                                 y3="-0.439795"
                                 z3="-0.516797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.770143"
                                 y3="1.337301"
                                 z3="0.933523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.898212"
                                 y3="1.770686"
                                 z3="-0.332161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.594416"
                                 y3="1.11345"
                                 z3="-1.305896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.446053"
                                 y3="3.16249"
                                 z3="-0.362854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.625655"
                                 y3="3.463301"
                                 z3="-1.395551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.377355"
                                 y3="3.214657"
                                 z3="0.209023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.72713"
                                 y3="3.847472"
                                 z3="0.098936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C11H12F2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.11330640000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12F2O2/c1-8(14)15-10(7-11(12)13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8196965 0.4804510 0.3509970</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= 5 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= 345 345 345 345 345 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 345 RedAO= T EigKep= 2.67D-06 NBF= 345</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345</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= 5 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= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.13891642e-01 -3.71350946e-01 9.76446552e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 1 6 1 9 9 8 6 8 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012669823 0.008383190 -0.006465909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016360334 0.007543566 -0.012134341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007749177 -0.025694952 0.004075644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025307900 -0.034424751 -0.031055230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002008859 -0.008361659 0.017908359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003189649 -0.000555648 0.018601750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011307012 -0.004918506 -0.000019812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004814384 -0.004582990 0.011266266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012250775 -0.015739113 -0.025148615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005655734 0.004426309 -0.010143982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006616849 -0.000496577 -0.010765725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007482325 0.006227858 -0.015112172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015539968 -0.005386069 0.013424276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012806203 0.024226675 -0.032478607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008335023 -0.012218850 -0.009254659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003540923 0.001027920 0.016295418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017665139 -0.081938275 0.000959810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021417139 0.010165169 -0.001541670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012625150 0.010842032 0.003725594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.175226916 -0.068586271 0.003030220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002742712 0.051740695 -0.009569236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049454404 0.011067254 -0.030742255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064940257 0.058316675 0.044799728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071350262 0.024256179 0.035014699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006689105 0.010378552 -0.009842948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002552662 0.025397573 0.018421540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009021406 0.008904016 0.016751856</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.175226916</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030962877</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/software/greenwich/gaussian/g16/g16/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">-775.768482831587</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.772738621591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004255790004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.772686591033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052030558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.772858053376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171462343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.772859109460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001056083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.772859751141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000641681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.772859822621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.772859830200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.772859830489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.772859830561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.772859830577</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">-775.772859830560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-775.772859831</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.692859594856e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.891275871718e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.308813798018e+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">NGot=  1610612736 LenX=  1610369087 LenY=  1610249621</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-24.86461 -24.82206 -19.27395 -19.18580 -10.39717 -10.39677 -10.30464 -10.24680 -10.24606 -10.23879 -10.23713 -10.23563 -10.23194 -10.22888 -10.21882 -1.37335 -1.27509 -1.11896 -1.03526 -0.88423 -0.85454 -0.79418 -0.77316 -0.76622 -0.72805 -0.67458 -0.64543 -0.63657 -0.62142 -0.61351 -0.57132 -0.55783 -0.55585 -0.51731 -0.50889 -0.49597 -0.47051 -0.46465 -0.45727 -0.45319 -0.44097 -0.42952 -0.42462 -0.41914 -0.40956 -0.39101 -0.37783 -0.36799 -0.36484 -0.34135 -0.33093 -0.32648 -0.29673 -0.29166 -0.26058 -0.22125</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="289">-0.00945 0.00391 0.01828 0.02213 0.02791 0.03114 0.04291 0.05083 0.05249 0.05926 0.06251 0.07074 0.07679 0.07878 0.07993 0.08950 0.09440 0.10120 0.10521 0.11243 0.11660 0.12068 0.13143 0.13252 0.13686 0.14532 0.14688 0.14832 0.15566 0.15927 0.16858 0.17046 0.17389 0.17622 0.18223 0.19165 0.19847 0.19978 0.20468 0.20707 0.21677 0.21844 0.22232 0.22335 0.23153 0.23359 0.23812 0.24637 0.25437 0.25567 0.25879 0.26275 0.26761 0.27646 0.27912 0.28955 0.29388 0.29856 0.30071 0.31373 0.31422 0.31900 0.32768 0.32930 0.34120 0.34578 0.35051 0.35933 0.36312 0.37341 0.37768 0.38177 0.38558 0.38868 0.39926 0.41264 0.41480 0.42418 0.43166 0.44457 0.44796 0.45537 0.47569 0.48061 0.49064 0.50822 0.53288 0.56857 0.58561 0.58918 0.63694 0.66951 0.68388 0.69907 0.70239 0.71528 0.72020 0.72451 0.74250 0.75076 0.75912 0.76712 0.77757 0.78434 0.80318 0.80529 0.81262 0.83778 0.85647 0.86726 0.87446 0.88634 0.89696 0.91405 0.92662 0.93744 0.95927 0.97039 0.97404 0.98909 1.01000 1.01734 1.02906 1.03653 1.05995 1.06872 1.09755 1.10665 1.11608 1.13057 1.14101 1.16474 1.16897 1.17866 1.19498 1.20114 1.21417 1.22704 1.23677 1.24723 1.27322 1.31256 1.33140 1.34534 1.35659 1.38375 1.39930 1.40132 1.41325 1.42253 1.43602 1.45492 1.46609 1.48970 1.50061 1.53046 1.53610 1.55320 1.57356 1.58742 1.60835 1.64313 1.66538 1.67193 1.68753 1.69079 1.70826 1.72400 1.73786 1.76696 1.79146 1.79788 1.80589 1.82960 1.84552 1.85633 1.86800 1.88066 1.89510 1.91608 1.93443 1.94842 1.95963 1.96559 1.98047 1.98844 1.99574 2.00430 2.01544 2.02029 2.03827 2.04639 2.05433 2.07580 2.08363 2.10306 2.12055 2.13433 2.15378 2.16263 2.17732 2.18523 2.19072 2.21559 2.22339 2.24473 2.27189 2.30073 2.31148 2.32119 2.32936 2.33828 2.38365 2.39542 2.40118 2.41148 2.42405 2.42949 2.46408 2.47183 2.48288 2.49523 2.50734 2.51461 2.52445 2.56782 2.58711 2.58743 2.60901 2.61848 2.62433 2.64416 2.66285 2.66711 2.67405 2.69121 2.69703 2.74421 2.76734 2.77818 2.80906 2.81663 2.83737 2.85672 2.87264 2.88723 2.92313 2.95813 2.98225 2.99979 3.03382 3.04589 3.07426 3.10750 3.12125 3.19665 3.22138 3.23330 3.25256 3.27017 3.29170 3.34836 3.38067 3.40675 3.41320 3.44666 3.50965 3.54756 3.55092 3.56588 3.59183 3.60315 3.85555 4.03790 4.36092 4.38496 4.43859 4.49224 4.56033 4.57286 4.64476 4.67313 4.71944 4.78962 4.91717 4.93876 4.94641 6.44300 7.54735</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">C C C C C C H H H H H C H C H H C H F F O C O C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.287906 0.007645 0.010528 0.408791 -0.658209 -0.134719 0.186225 0.185122 0.117946 0.183622 0.185804 0.056446 0.205026 -0.523786 0.235077 0.236489 0.435358 0.178906 -0.307730 -0.042794 -0.247734 0.216386 -0.503159 -0.759274 0.211231 0.214253 0.190457</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.83696362e-01 6.61934904e-01 1.26388105e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3229 -0.9439 2.4819</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5279</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.7585 -89.4031 -82.0679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9578 0.2469 0.7851</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6514 -3.9933 3.3419 -1.9578 0.2469 0.7851</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.5891 -2.9461 12.5730 -18.3263 20.6391 -7.6569 -15.0827 -9.6330 -5.4212 15.5292</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2274.7256 -697.8623 -559.6117 26.9113 -14.4528 15.6099 -8.0079 2.8462 11.5844 -554.0527 -471.0123 -203.0280 24.2505 10.3880 11.7930</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="289">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="56">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
         </module>
      </module>
   </module>
</module>
