<?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:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">25</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">25</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Aug-CC-pVTZ</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Aug-CC-pVTZ</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp/aug-cc-pvtz</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3bj</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=xqc</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=Toluene)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=Grid=UltraFine</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-2.79048"
                        y3="1.53818"
                        z3="0.36363"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.04919"
                        y3="0.32572"
                        z3="0.41214"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.04918"
                        y3="0.42183"
                        z3="1.54211"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.43401"
                        y3="-0.88301"
                        z3="1.9146"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.62257"
                        y3="-0.76128"
                        z3="2.73674"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.23342"
                        y3="-1.99569"
                        z3="3.16586"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.85498"
                        y3="-1.9570"
                        z3="1.51584"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.74573"
                        y3="1.56692"
                        z3="2.16321"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40926"
                        y3="0.09853"
                        z3="-0.93823"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.38929"
                        y3="0.94524"
                        z3="-1.3910"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.18064"
                        y3="0.74746"
                        z3="-2.64848"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.25533"
                        y3="-0.3071"
                        z3="-3.45743"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.26734"
                        y3="-1.15771"
                        z3="-3.00672"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.84457"
                        y3="-0.9520"
                        z3="-1.75143"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.77311"
                        y3="-0.46556"
                        z3="0.61871"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.60156"
                        y3="-2.55742"
                        z3="2.30436"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.51509"
                        y3="-2.60388"
                        z3="3.72079"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.06037"
                        y3="-1.69954"
                        z3="3.81087"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.2356"
                        y3="2.49456"
                        z3="1.88864"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.01434"
                        y3="1.59159"
                        z3="2.96263"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.04328"
                        y3="1.75706"
                        z3="-0.75823"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.96797"
                        y3="1.41017"
                        z3="-2.99521"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.19475"
                        y3="-0.46514"
                        z3="-4.43309"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.6071"
                        y3="-1.97955"
                        z3="-3.62981"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.62844"
                        y3="-1.61441"
                        z3="-1.39618"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C11H11FO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.11490319999996</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=1/C11H11FO2/c1-8(11(13)14-2)10(12)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1/rA:25nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/rC:-2.7905,1.5382,.3636;-2.0492,.3257,.4121;-1.0492,.4218,1.5421;-.434,-.883,1.9146;.6226,-.7613,2.7367;1.2334,-1.9957,3.1659;-.855,-1.957,1.5158;-.7457,1.5669,2.1632;-1.4093,.0985,-.9382;-.3893,.9452,-1.391;.1806,.7475,-2.6485;-.2553,-.3071,-3.4574;-1.2673,-1.1577,-3.0067;-1.8446,-.952,-1.7514;-2.7731,-.4656,.6187;1.6016,-2.5574,2.3044;.5151,-2.6039,3.7208;2.0604,-1.6995,3.8109;-1.2356,2.4946,1.8886;-.0143,1.5916,2.9626;-.0433,1.7571,-.7582;.968,1.4102,-2.9952;.1948,-.4651,-4.4331;-1.6071,-1.9795,-3.6298;-2.6284,-1.6144,-1.3962;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3343666.1.iqtc04.q/Gau-21440.inp" -scrdir="/scratch/3343666.1.iqtc04.q/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=xqc scrf=(smd,solve</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=13/2,8</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">99/5=1,9=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">Allyl F</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">19 12 12 12 16 12 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">18.9984033 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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 /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141</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="8">NBasis= 897 RedAO= T EigKep= 1.50D-06 NBF= 897</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 894 1.00D-06 EigRej= 8.85D-07 NBFU= 894</array>
                  </list>
               </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(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0465399250</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</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">Toluene</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.374100</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.238315</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="F"
                                 id="a1"
                                 x3="-2.790477"
                                 y3="1.538179"
                                 z3="0.363629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.049189"
                                 y3="0.325715"
                                 z3="0.412142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.049177"
                                 y3="0.421833"
                                 z3="1.542114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.434008"
                                 y3="-0.883007"
                                 z3="1.914597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.622571"
                                 y3="-0.761275"
                                 z3="2.736738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.233424"
                                 y3="-1.995685"
                                 z3="3.165862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.85498"
                                 y3="-1.956997"
                                 z3="1.515843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.745731"
                                 y3="1.566919"
                                 z3="2.163209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.409258"
                                 y3="0.098525"
                                 z3="-0.938231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.389292"
                                 y3="0.945244"
                                 z3="-1.390996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.18064"
                                 y3="0.747458"
                                 z3="-2.648482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.255333"
                                 y3="-0.307101"
                                 z3="-3.457425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.267341"
                                 y3="-1.157709"
                                 z3="-3.006719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.844566"
                                 y3="-0.9520"
                                 z3="-1.751429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.773105"
                                 y3="-0.465563"
                                 z3="0.618713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.601561"
                                 y3="-2.557424"
                                 z3="2.304358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.515092"
                                 y3="-2.603884"
                                 z3="3.720788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.060372"
                                 y3="-1.699536"
                                 z3="3.810865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.235603"
                                 y3="2.494559"
                                 z3="1.888636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.014336"
                                 y3="1.591585"
                                 z3="2.962632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.043278"
                                 y3="1.757055"
                                 z3="-0.758229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.96797"
                                 y3="1.41017"
                                 z3="-2.995205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.19475"
                                 y3="-0.465144"
                                 z3="-4.433092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.607102"
                                 y3="-1.97955"
                                 z3="-3.629807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.628442"
                                 y3="-1.61441"
                                 z3="-1.396184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H11FO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.11490319999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C11H11FO2/c1-8(11(13)14-2)10(12)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1/rA:25nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/rC:-2.7905,1.5382,.3636;-2.0492,.3257,.4121;-1.0492,.4218,1.5421;-.434,-.883,1.9146;.6226,-.7613,2.7367;1.2334,-1.9957,3.1659;-.855,-1.957,1.5158;-.7457,1.5669,2.1632;-1.4093,.0985,-.9382;-.3893,.9452,-1.391;.1806,.7475,-2.6485;-.2553,-.3071,-3.4574;-1.2673,-1.1577,-3.0067;-1.8446,-.952,-1.7514;-2.7731,-.4656,.6187;1.6016,-2.5574,2.3044;.5151,-2.6039,3.7208;2.0604,-1.6995,3.8109;-1.2356,2.4946,1.8886;-.0143,1.5916,2.9626;-.0433,1.7571,-.7582;.968,1.4102,-2.9952;.1948,-.4651,-4.4331;-1.6071,-1.9795,-3.6298;-2.6284,-1.6144,-1.3962;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.421946 0.000000 2.380584 1.511985 0.000000 3.717605 2.515391 1.489894 0.000000 4.750582 3.704537 2.370994 1.344282 0.000000 6.044211 4.873132 3.700165 2.363059 1.442587 0.000000 4.158125 2.802689 2.386888 1.220523 2.259091 2.661859 0.000000 2.724023 2.511140 1.337558 2.482160 2.760738 4.196965 3.584550 0.000000 2.382270 1.511501 2.527113 3.170670 4.286372 5.311597 3.248827 3.495051 0.000000 3.032486 2.527920 3.051646 3.777757 4.579767 5.661027 4.133955 3.625728 1.400807 0.000000 4.304136 3.810174 4.379449 4.884455 5.610006 6.514582 5.072296 4.968103 2.423602 1.394709 0.000000 4.942921 4.311835 5.114384 5.405757 6.272531 6.995402 5.274005 5.945079 2.800431 2.420009 1.398769 0.000000 4.576789 3.807945 4.820211 4.998926 6.059392 6.712435 4.611125 5.867182 2.424233 2.793554 2.419637 1.396721 0.000000 3.401354 2.521005 3.656157 3.928636 5.125113 5.894324 3.558703 4.782968 1.397994 2.418113 2.791831 2.419086 1.396874 0.000000 2.019988 1.092175 2.147573 2.706464 4.012990 4.988138 2.590062 3.259861 2.145308 3.422261 4.568434 4.793661 3.986245 2.591598 0.000000 6.311132 5.022046 4.059975 2.664419 2.090819 1.092367 2.648936 4.747621 5.160763 5.466975 6.121428 6.458340 6.196559 5.559009 5.133711 0.000000 6.273276 5.109327 4.043330 2.669182 2.091677 1.092634 2.675321 4.627237 5.719493 6.288446 7.204926 7.575982 7.108294 6.184001 5.000752 1.785734 0.000000 6.774730 5.704511 4.395080 3.237975 2.025180 1.089760 3.719232 4.610717 6.150225 6.328908 7.158515 7.754315 7.605702 6.837139 5.922417 1.793333 1.792721 0.000000 2.378643 2.746969 2.109745 3.471481 3.843507 5.281069 4.483325 1.084380 3.709759 3.724595 5.063946 6.114785 6.107747 5.049721 3.569165 5.809032 5.693491 5.669995 0.000000 3.803239 3.499722 2.111181 2.719946 2.447985 3.803513 3.923304 1.083801 4.403608 4.417287 5.677602 6.699270 6.690425 5.660560 4.163727 4.500969 4.296167 3.981883 1.860194 0.000000 2.975496 2.728036 2.843629 3.777115 4.358914 5.577770 4.429949 3.010713 2.156160 1.085890 2.154642 3.404610 3.879418 3.401480 3.779941 5.540728 6.276238 6.103277 2.995237 3.724651 0.000000 5.042229 4.678601 5.062900 5.597353 6.139189 7.044790 5.916968 5.437883 3.406284 2.152162 1.085952 2.158503 3.404519 3.877781 5.529414 6.650459 7.837237 7.562156 5.466584 6.040998 2.479317 0.000000 5.994449 5.397871 6.167428 6.392425 7.188685 7.820838 6.222330 6.965987 3.886466 3.403623 2.157646 1.086038 2.156826 3.403991 5.859087 7.193746 8.435792 8.542078 7.125307 7.679231 4.301098 2.486401 0.000000 5.451818 4.674082 5.729458 5.772259 6.854818 7.365458 5.200376 6.846783 3.406188 3.879401 3.405230 2.157332 1.085863 2.154194 4.658502 6.770803 7.676246 8.300143 7.113992 7.664865 4.965252 4.303942 2.487039 0.000000 3.614141 2.714712 3.908191 4.038782 5.327098 5.989294 3.426724 5.131738 2.151808 3.400831 3.877836 3.404323 2.157544 1.086024 2.323916 5.698790 6.086400 7.007538 5.441844 6.009262 4.296142 4.963782 4.302794 2.483049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0344082 0.4615906 0.3948171</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= 1040 1040 1040 1040 1040 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">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">-676.052885701054</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.169749042801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116863341747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.340095175029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170346132228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.187716293354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152378881675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.375338900087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187622606733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.384544337484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009205437397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.384782660867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238323383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.384789547975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006887108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.384790625441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001077466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.384790717690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.384790721646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.384790722275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.384790722165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000109</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">-676.384790722</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.720450006122e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.314623866134e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.099343723400e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     3300877 IEndB=     3300877 NGot=  4026531840 MDV=  4024328258</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4024328258 LenY=  4023235188</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT39722S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-02-14T11:17:25.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-10.22868 -10.20866 -10.19308 -10.19239 -10.18353 -10.18351 -10.18319 -10.18233 -10.18181 -1.19140 -1.11352 -1.02488 -0.86614 -0.82688 -0.77042 -0.75131 -0.72978 -0.69348 -0.62776 -0.61348 -0.59569 -0.55930 -0.53076 -0.52221 -0.49928 -0.49102 -0.48476 -0.47598 -0.46555 -0.44713 -0.44232 -0.42631 -0.42490 -0.41042 -0.40595 -0.38269 -0.37420 -0.36704 -0.36182 -0.34657 -0.34073 -0.31709 -0.29204 -0.28847 -0.26112 -0.25871</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="843">-0.06245 -0.02799 -0.01736 -0.00833 -0.00019 0.00548 0.00801 0.01959 0.02234 0.02548 0.02841 0.03148 0.03969 0.04657 0.04738 0.05460 0.05803 0.06049 0.06558 0.06823 0.07183 0.07490 0.07605 0.08104 0.08114 0.08391 0.08804 0.08992 0.09139 0.09404 0.09617 0.09990 0.10374 0.10526 0.10631 0.11190 0.11425 0.11782 0.12159 0.12539 0.12730 0.13174 0.13413 0.13836 0.13974 0.14511 0.14701 0.15391 0.15673 0.16669 0.17331 0.17368 0.18154 0.18369 0.18553 0.18848 0.18913 0.19473 0.19722 0.20182 0.20441 0.20684 0.21000 0.21250 0.21466 0.21797 0.22092 0.22245 0.22721 0.23027 0.23261 0.23378 0.23624 0.23722 0.24098 0.24256 0.24756 0.24997 0.25734 0.26005 0.26417 0.26711 0.27175 0.27437 0.27818 0.28037 0.28601 0.28716 0.29033 0.29288 0.29869 0.30183 0.30510 0.30542 0.31049 0.31585 0.31931 0.32206 0.32522 0.32605 0.33186 0.33943 0.34031 0.34242 0.34378 0.35000 0.35381 0.35536 0.36104 0.36243 0.36968 0.37006 0.37478 0.37727 0.37977 0.38471 0.39370 0.39476 0.39819 0.40195 0.40758 0.40943 0.41048 0.41505 0.41909 0.42107 0.42288 0.42988 0.43342 0.43507 0.43663 0.44100 0.44228 0.44606 0.44721 0.45226 0.45497 0.45754 0.46195 0.46879 0.47212 0.47585 0.48010 0.48383 0.48511 0.48802 0.49377 0.49556 0.49827 0.50350 0.50571 0.51278 0.51743 0.51905 0.52533 0.53062 0.53694 0.53875 0.54151 0.55282 0.55610 0.56113 0.56568 0.57031 0.57458 0.57956 0.58438 0.58628 0.59150 0.59822 0.60213 0.60351 0.60965 0.61015 0.62612 0.62798 0.64017 0.64402 0.64697 0.64989 0.65501 0.66706 0.67044 0.67457 0.67823 0.68367 0.68803 0.69180 0.70229 0.70596 0.71053 0.71436 0.71457 0.71699 0.72870 0.72940 0.73146 0.73881 0.74129 0.74329 0.75102 0.75413 0.75620 0.76171 0.76359 0.76800 0.77361 0.77916 0.78253 0.78661 0.79153 0.79270 0.79734 0.80414 0.80702 0.80923 0.81254 0.81769 0.82815 0.83191 0.83418 0.83627 0.84365 0.84388 0.84979 0.85615 0.85883 0.86230 0.86879 0.87262 0.87928 0.88477 0.88913 0.89202 0.90169 0.90462 0.90635 0.90863 0.91391 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                  </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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">F C C C O C O C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.639886 0.499765 0.524611 0.747516 -0.419852 -0.585385 -0.877567 -0.855339 1.018287 -0.657476 -0.657273 -0.173378 -0.486342 -0.830885 0.236923 0.297789 0.283488 0.235843 0.250598 0.321927 0.342407 0.343159 0.427831 0.343004 0.310235</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6450 -0.2817 0.8792</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8015</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.2998 -81.9181 -69.3931</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8166 2.7228 0.9795</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.7628 -3.3811 9.1439 2.8166 2.7228 0.9795</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">196.8773 55.3321 -7.3650 75.4464 -7.6345 0.2165 79.6006 -5.7048 1.5623 -19.8069</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-977.4897 -816.8751 -2296.3755 128.2973 -138.0296 60.7379 114.0814 -132.6811 88.8949 -300.5714 -563.3628 -490.3791 29.2681 -19.2236 22.0799</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-G1NODEN1</scalar>
                           <formula concise="C 11.0 H 11.0 F 1.0 O 2.0" formalCharge="0">
                              <atomArray count="11.0 11.0 1.0 2.0" elementType="C H F O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">G23BLIMBURG</scalar>
                           <scalar dataType="xsd:date">2025-02-14T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Allyl F</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G09RevD.01</scalar>
                           <scalar dataType="xsd:string">HF=-676.3847907</scalar>
                           <scalar dataType="xsd:string">RMSD=4.046e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=1.0406388,-0.1108108,0.3459064</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-4.2844935,-2.5137702,6.7982637,2.0940555,2.0243232,0.7282327</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C11H11F1O2)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="F" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.790477</scalar>
                           <scalar dataType="xsd:string">1.538179</scalar>
                           <scalar dataType="xsd:string">0.363629</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.049189</scalar>
                           <scalar dataType="xsd:string">0.325715</scalar>
                           <scalar dataType="xsd:string">0.412142</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.049177</scalar>
                           <scalar dataType="xsd:string">0.421833</scalar>
                           <scalar dataType="xsd:string">1.542114</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.434008</scalar>
                           <scalar dataType="xsd:string">-0.883007</scalar>
                           <scalar dataType="xsd:string">1.914597</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.622571</scalar>
                           <scalar dataType="xsd:string">-0.761275</scalar>
                           <scalar dataType="xsd:string">2.736738</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.233424</scalar>
                           <scalar dataType="xsd:string">-1.995685</scalar>
                           <scalar dataType="xsd:string">3.165862</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.85498</scalar>
                           <scalar dataType="xsd:string">-1.956997</scalar>
                           <scalar dataType="xsd:string">1.515843</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.745731</scalar>
                           <scalar dataType="xsd:string">1.566919</scalar>
                           <scalar dataType="xsd:string">2.163209</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.409258</scalar>
                           <scalar dataType="xsd:string">0.098525</scalar>
                           <scalar dataType="xsd:string">-0.938231</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.389292</scalar>
                           <scalar dataType="xsd:string">0.945244</scalar>
                           <scalar dataType="xsd:string">-1.390996</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.18064</scalar>
                           <scalar dataType="xsd:string">0.747458</scalar>
                           <scalar dataType="xsd:string">-2.648482</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.255333</scalar>
                           <scalar dataType="xsd:string">-0.307101</scalar>
                           <scalar dataType="xsd:string">-3.457425</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.267341</scalar>
                           <scalar dataType="xsd:string">-1.157709</scalar>
                           <scalar dataType="xsd:string">-3.006719</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.844566</scalar>
                           <scalar dataType="xsd:string">-0.952</scalar>
                           <scalar dataType="xsd:string">-1.751429</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.773105</scalar>
                           <scalar dataType="xsd:string">-0.465563</scalar>
                           <scalar dataType="xsd:string">0.618713</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.601561</scalar>
                           <scalar dataType="xsd:string">-2.557424</scalar>
                           <scalar dataType="xsd:string">2.304358</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a17"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.515092</scalar>
                           <scalar dataType="xsd:string">-2.603884</scalar>
                           <scalar dataType="xsd:string">3.720788</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a18"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.060372</scalar>
                           <scalar dataType="xsd:string">-1.699536</scalar>
                           <scalar dataType="xsd:string">3.810865</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a19"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.235603</scalar>
                           <scalar dataType="xsd:string">2.494559</scalar>
                           <scalar dataType="xsd:string">1.888636</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a20"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.014336</scalar>
                           <scalar dataType="xsd:string">1.591585</scalar>
                           <scalar dataType="xsd:string">2.962632</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a21"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.043278</scalar>
                           <scalar dataType="xsd:string">1.757055</scalar>
                           <scalar dataType="xsd:string">-0.758229</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.96797</scalar>
                           <scalar dataType="xsd:string">1.41017</scalar>
                           <scalar dataType="xsd:string">-2.995205</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a23"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.19475</scalar>
                           <scalar dataType="xsd:string">-0.465144</scalar>
                           <scalar dataType="xsd:string">-4.433092</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a24"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.607102</scalar>
                           <scalar dataType="xsd:string">-1.97955</scalar>
                           <scalar dataType="xsd:string">-3.629807</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a25"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.628442</scalar>
                           <scalar dataType="xsd:string">-1.61441</scalar>
                           <scalar dataType="xsd:string">-1.396184</scalar>
                        </list>
                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
