<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2197</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000009794</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F" id="a1" x3="1.0830" y3="1.5684" z3="0.0025"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.0887"
                        y3="-0.0304"
                        z3="1.0901"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.0888"
                        y3="-0.0270"
                        z3="-1.0900"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.0106"
                        y3="0.2744"
                        z3="-0.0031"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.0266"
                        y3="-1.7894"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2923"
                        y3="-0.3626"
                        z3="0.0015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.3708"
                        y3="0.6997"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0622"
                        y3="-0.5663"
                        z3="-0.0030"/>
                  <atom elementType="C" id="a9" x3="1.3243" y3="0.2333" z3="0.0004"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.3910"
                        y3="-0.9910"
                        z3="-0.8907"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.3871"
                        y3="-0.9859"
                        z3="0.8977"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.3661"
                        y3="0.2466"
                        z3="0.0044"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.2741"
                        y3="1.3476"
                        z3="0.8783"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.2780"
                        y3="1.3425"
                        z3="-0.8806"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <formula concise="C 4 H 5 F 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">137.03680959999997</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/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,8,9,1,2,3,5,4/E:(5,6,7)/CRV:3.3,8.1/rA:14FFFOO1CCC3CHHHHH/rB:;;;;s4;s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-139814.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000009794.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=24</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=100GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000009794</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">19 19 19 16 16 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 1 1 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 4 4 5 6 6 6 7 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">9 9 9 6 8 8 7 10 11 12 13 14 9</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.3567 1.3569 1.3569 1.4313 1.363 1.2236 1.5138 1.0957 1.0957 1.0936 1.095 1.0949 1.4941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">6 4 4 4 7 7 10 6 6 6 12 12 13 4 4 5 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">8 7 10 11 10 11 11 12 13 14 13 14 14 5 9 9 2 3 8 3 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">115.4886 109.0062 109.4682 109.4673 109.7517 109.7465 109.3868 110.9565 110.6089 110.6041 108.8426 108.8417 106.8731 126.4167 109.5597 124.0226 106.8689 106.8714 112.1115 106.8978 111.943 111.8046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">8 8 8 6 6 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">6 6 6 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="20">7 10 11 5 9 12 13 14 12 13 14 12 13 14 1 2 3 1 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="20">179.995 -59.9477 59.9447 -0.0062 -179.6571 -179.9975 -59.0991 59.1085 60.1204 -178.9812 -60.7736 -60.1197 60.7787 178.9863 0.0009 120.0912 -119.9956 -179.6602 -59.5699 60.3434</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">65</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2080 NPrTT= 10935 LenC2= 1974 LenP2D= 7179.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 100 RedAO= T EigKep= 2.56D-03 NBF= 100</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 65</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="36">0.00583 0.00841 0.01277 0.02182 0.03900 0.04166 0.05538 0.05583 0.05860 0.10458 0.10586 0.11584 0.13546 0.15929 0.16000 0.16351 0.17888 0.22605 0.24043 0.25009 0.25167 0.25649 0.26242 0.29007 0.31515 0.34052 0.34158 0.34248 0.34395 0.34586 0.35910 0.44346 0.53348 0.53644 0.54827 0.95291</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.80529052D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00227645 0.00000700 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000700 0.00000481 0.00000481</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="55">2.64674 2.66539 2.66569 2.85746 2.58458 2.35179 2.87481 2.08675 2.08674 2.08813 2.08355 2.08354 2.93414 2.02183 1.85906 1.87325 1.87307 1.97686 1.97688 1.89868 1.90841 1.93923 1.93918 1.89020 1.89021 1.89531 2.22251 1.93026 2.13038 1.87573 1.87578 1.99951 1.87514 1.91659 1.91660 -3.14032 -1.01785 1.02047 0.00425 3.13655 -3.14147 -1.05599 1.05626 1.08652 -3.11119 -0.99894 -1.08647 0.99900 3.11125 0.01037 2.12281 -2.10214 -3.13995 -1.02751 1.03073</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="55">0.00000 -0.00033 -0.00041 -0.00068 0.00060 0.00035 0.00016 0.00008 0.00007 0.00007 0.00007 0.00007 0.00031 0.00017 0.00012 0.00006 0.00009 -0.00012 -0.00014 0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00024 0.00016 0.00009 -0.00004 -0.00002 0.00002 0.00000 0.00010 -0.00007 0.00001 -0.00004 0.00006 -0.00018 0.00017 -0.00001 0.00002 -0.00004 -0.00009 -0.00006 -0.00012 0.00010 0.00013 0.00007 -0.00018 -0.00014 -0.00012 0.00015 0.00019 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="55">0.00115 0.00052 0.00045 -0.00470 0.00081 0.00013 0.00078 0.00054 0.00054 0.00027 0.00005 0.00005 0.00114 0.00117 0.00147 0.00186 0.00201 -0.00129 -0.00130 -0.00227 -0.00034 -0.00036 -0.00036 0.00029 0.00028 0.00053 -0.00009 -0.00057 0.00063 -0.00033 -0.00041 0.00037 0.00006 0.00024 0.00004 -0.00016 0.00013 -0.00054 -0.00404 0.00395 -0.00010 -0.00018 0.00000 -0.00259 -0.00267 -0.00249 0.00257 0.00249 0.00267 -0.00409 -0.00409 -0.00385 0.00340 0.00340 0.00365</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="55">-0.00109 -0.00168 -0.00164 -0.00110 0.00074 -0.00007 0.00026 -0.00015 -0.00015 -0.00027 0.00017 0.00017 -0.00058 0.00043 0.00040 0.00073 0.00068 -0.00105 -0.00104 0.00048 0.00053 0.00017 0.00016 0.00024 0.00024 -0.00133 -0.00126 0.00097 0.00030 0.00034 0.00035 -0.00065 0.00020 -0.00007 -0.00010 0.00032 -0.00030 0.00097 -0.00015 0.00022 0.00004 0.00077 -0.00069 -0.00052 0.00022 -0.00125 0.00054 0.00127 -0.00019 0.00060 0.00054 0.00068 0.00094 0.00087 0.00101</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="55">0.00005 -0.00116 -0.00119 -0.00580 0.00156 0.00006 0.00104 0.00039 0.00039 0.00000 0.00022 0.00022 0.00056 0.00160 0.00187 0.00258 0.00269 -0.00234 -0.00234 -0.00179 0.00018 -0.00019 -0.00021 0.00053 0.00052 -0.00080 -0.00133 0.00041 0.00095 0.00002 -0.00006 -0.00029 0.00027 0.00016 -0.00007 0.00016 -0.00017 0.00043 -0.00419 0.00416 -0.00006 0.00059 -0.00069 -0.00311 -0.00245 -0.00374 0.00311 0.00377 0.00248 -0.00350 -0.00355 -0.00317 0.00434 0.00428 0.00466</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="55">2.64679 2.66423 2.66450 2.85166 2.58614 2.35185 2.87585 2.08714 2.08713 2.08813 2.08377 2.08376 2.93470 2.02343 1.86093 1.87583 1.87576 1.97452 1.97454 1.89689 1.90859 1.93904 1.93898 1.89073 1.89073 1.89451 2.22118 1.93067 2.13134 1.87575 1.87572 1.99923 1.87541 1.91676 1.91653 -3.14016 -1.01802 1.02090 0.00007 3.14071 -3.14153 -1.05540 1.05557 1.08341 -3.11364 -1.00268 -1.08336 1.00277 3.11373 0.00687 2.11925 -2.10531 -3.13561 -1.02323 1.03539</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">0.000682 0.000184 0.007495 0.002275</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.976715e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 4 4 5 6 6 6 7 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">9 9 9 6 8 8 7 10 11 12 13 14 9</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.4006 1.4105 1.4106 1.5121 1.3677 1.2445 1.5213 1.1043 1.1043 1.105 1.1026 1.1026 1.5527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0007|-DE/DX =    0.0006|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">6 4 4 4 7 7 10 6 6 6 12 12 13 4 4 5 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">8 7 10 11 10 11 11 12 13 14 13 14 14 5 9 9 2 3 8 3 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">115.8422 106.5164 107.3292 107.3192 113.2659 113.2672 108.7863 109.3437 111.1096 111.1071 108.3007 108.3011 108.5931 127.3403 110.5955 122.062 107.4715 107.4742 114.5637 107.4376 109.8127 109.8132</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">8 8 8 6 6 4 4 4 10 10 10 11 11 11 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">6 6 6 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="19">7 10 11 5 9 12 13 14 12 13 14 12 13 14 1 2 3 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="19">-179.927 -58.3184 58.4685 0.2437 179.7109 -179.9928 -60.5038 60.5193 62.2532 -178.2578 -57.2348 -62.2504 57.2386 178.2617 0.594 121.628 -120.4438 -179.9058 -58.8718</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="1.0830" y3="1.5684" z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.0887"
                                 y3="-0.0304"
                                 z3="1.0901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.0888"
                                 y3="-0.0270"
                                 z3="-1.0900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.0106"
                                 y3="0.2744"
                                 z3="-0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.0266"
                                 y3="-1.7894"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.2923"
                                 y3="-0.3626"
                                 z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.3708"
                                 y3="0.6997"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0622"
                                 y3="-0.5663"
                                 z3="-0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.3243" y3="0.2333" z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.3910"
                                 y3="-0.9910"
                                 z3="-0.8907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.3871"
                                 y3="-0.9859"
                                 z3="0.8977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.3661"
                                 y3="0.2466"
                                 z3="0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.2741"
                                 y3="1.3476"
                                 z3="0.8783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.2780"
                                 y3="1.3425"
                                 z3="-0.8806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 5 F 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">137.03680959999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,8,9,1,2,3,5,4/E:(5,6,7)/CRV:3.3,8.1/rA:14FFFOO1CCC3CHHHHH/rB:;;;;s4;s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 2.179557 0.000000 2.179562 2.180103 0.000000 2.461225 3.300553 3.298253 0.000000 3.520058 2.921152 2.923756 2.309777 0.000000 3.888626 4.526430 4.527476 1.431274 2.722693 0.000000 4.537728 5.614761 5.614747 2.398216 4.211644 1.513818 0.000000 2.366222 2.364056 2.362101 1.362966 1.223624 2.363299 3.658997 0.000000 1.356732 1.356942 1.356904 2.335264 2.403194 3.665364 4.718209 1.494078 0.000000 4.406474 4.991396 4.586679 2.072336 2.697559 1.095741 2.147889 2.643212 4.012035 0.000000 4.400844 4.580697 4.990403 2.072329 2.697437 1.095748 2.147828 2.643179 4.008252 1.788412 0.000000 5.607125 6.551329 6.552732 3.355624 4.841603 2.161430 1.093588 4.502300 5.690417 2.496773 2.496694 0.000000 4.449730 5.541062 5.875749 2.655571 4.637410 2.158123 1.094969 3.945960 4.812240 3.062397 2.496471 1.779991 0.000000 4.455246 5.879624 5.542736 2.655550 4.637442 2.158025 1.094918 3.945964 4.815356 2.496416 3.062270 1.779939 1.758912 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0651157 0.9652724 0.8539644</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-10.17337 -10.07460 -9.97824 -9.90788 -1.24688 -1.15199 -1.14972 -1.07433 -0.99610 -0.75825 -0.70083 -0.61962 -0.57753 -0.55465 -0.55169 -0.53303 -0.47767 -0.44726 -0.42153 -0.41745 -0.41019 -0.40955 -0.38198 -0.37798 -0.37496 -0.37096 -0.36238 -0.34345 -0.33069 -0.29584 -0.27451</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="64">-0.10431 0.03045 0.06783 0.07372 0.09398 0.10034 0.10589 0.13842 0.15189 0.15636 0.16835 0.17890 0.20555 0.22188 0.24156 0.25663 0.25684 0.26824 0.29421 0.29558 0.31052 0.36652 0.37829 0.41787 0.44896 0.46002 0.52815 0.60083 0.65575 0.68759 0.71597 0.73308 0.75934 0.78957 0.82779 0.83572 0.84885 0.86735 0.87656 0.92745 0.96309 1.04354 1.04392 1.05964 1.06692 1.08528 1.08918 1.15177 1.23120 1.26368 1.60881 1.67753 1.78597 1.86170 2.15338 22.19755 22.42940 22.47253 22.60737 41.46179 41.48863 52.89396 52.91696 53.04403</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="100">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-24.32440 -24.32427 -24.31926 -18.84946 -18.80954 -10.17337 -10.07460 -9.97824 -9.90788 -1.24688 -1.15199 -1.14972 -1.07433 -0.99610 -0.75825 -0.70083 -0.61962 -0.57753 -0.55465 -0.55169 -0.53303 -0.47767 -0.44726 -0.42153 -0.41745 -0.41019 -0.40955 -0.38198 -0.37798 -0.37496 -0.37096 -0.36238 -0.34345 -0.33069 -0.29584 -0.27451 -0.10431 0.03045 0.06783 0.07372 0.09398 0.10034 0.10589 0.13842 0.15189 0.15636 0.16835 0.17890 0.20555 0.22188 0.24156 0.25663 0.25684 0.26824 0.29421 0.29558 0.31052 0.36652 0.37829 0.41787 0.44896 0.46002 0.52815 0.60083 0.65575 0.68759 0.71597 0.73308 0.75934 0.78957 0.82779 0.83572 0.84885 0.86735 0.87656 0.92745 0.96309 1.04354 1.04392 1.05964 1.06692 1.08528 1.08918 1.15177 1.23120 1.26368 1.60881 1.67753 1.78597 1.86170 2.15338 22.19755 22.42940 22.47253 22.60737 41.46179 41.48863 52.89396 52.91696 53.04403</array>
                     <matrix cols="100"
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                             dictRef="g:totaloccup"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
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                                 y3="1.656526"
                                 z3="0.00668">
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                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.157131"
                                 y3="-0.066366"
                                 z3="1.130047">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="F"
                                 id="a3"
                                 x3="2.140795"
                                 y3="-0.057478"
                                 z3="-1.144021">
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                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.021234"
                                 y3="0.28224"
                                 z3="0.004101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.057768"
                                 y3="-1.796225"
                                 z3="0.003083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.373452"
                                 y3="-0.394483"
                                 z3="0.002923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.412945"
                                 y3="0.716256"
                                 z3="-0.001244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.062789"
                                 y3="-0.551724"
                                 z3="0.006229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.381932"
                                 y3="0.267198"
                                 z3="-0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.418653"
                                 y3="-1.037548"
                                 z3="-0.893633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.421863"
                                 y3="-1.033846"
                                 z3="0.901952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.424287"
                                 y3="0.271075"
                                 z3="-0.002116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.316187"
                                 y3="1.354024"
                                 z3="0.892927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.312975"
                                 y3="1.350251"
                                 z3="-0.897737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 5 F 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">137.03680959999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,8,9,1,2,3,5,4/E:(5,6,7)/CRV:3.3,8.1/rA:14FFFOO1CCC3CHHHHH/rB:;;;;s4;s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 2.266557 0.000000 2.266726 2.274144 0.000000 2.616067 3.389879 3.381127 0.000000 3.638288 2.944449 2.945860 2.341850 0.000000 4.124367 4.680198 4.669848 1.512101 2.806369 0.000000 4.712490 5.737426 5.722642 2.430778 4.284673 1.521284 0.000000 2.486064 2.425862 2.425997 1.367701 1.244515 2.441312 3.699805 0.000000 1.400594 1.410465 1.410625 2.403216 2.451761 3.813232 4.815859 1.552678 0.000000 4.604115 5.096692 4.670311 2.121450 2.740867 1.104259 2.204723 2.683902 4.116458 0.000000 4.603495 4.685641 5.094817 2.121316 2.745498 1.104256 2.204736 2.684821 4.120104 1.795592 0.000000 5.797064 6.686608 6.671746 3.403077 4.935845 2.156135 1.104989 4.561899 5.806220 2.555360 2.555358 0.000000 4.616935 5.659589 5.993342 2.684314 4.701007 2.176726 1.102566 3.979396 4.904182 3.117207 2.549867 1.789348 0.000000 4.617563 6.003396 5.637904 2.684406 4.698265 2.176692 1.102562 3.978749 4.901114 2.549787 3.117190 1.789349 1.790670 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8780340 0.9136013 0.8098567</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2080 NPrTT= 10935 LenC2= 1960 LenP2D= 7093.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 100 RedAO= T EigKep= 3.28D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-604.516795284248</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.581010608136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064215323888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.635060152243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054049544107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.111385050028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.523675102215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.704190862964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.592805812936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.745765691419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041574828454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.752538233501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006772542082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.753108618017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000570384516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.753120838510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012220493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.753081974190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038864320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.753081776073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000198117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.753082052368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.753082059520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.753082067628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.753082067924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.753082067947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.753082067948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-604.753082068</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.029991260717e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.425006998654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.191225258974e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=13729015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51578 IEndB=       51578 NGot= 13421772800 MDV= 13408967448</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 13408967448 LenY= 13408957007</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.51686279e+00 1.48631294e-01 7.48526490e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">9 9 9 8 8 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006434377 0.043651709 0.000109665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021447375 -0.013735058 0.038223411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021802881 -0.013554427 -0.038410370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015481076 0.015760300 -0.000196034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196085 -0.033236217 -0.000150197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033556829 -0.010533567 0.000009717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004352782 0.009247434 -0.000023637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014420096 0.008555560 0.000674880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005428788 0.006122817 -0.000265977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001827685 -0.007041201 -0.003388792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001886691 -0.007022832 0.003430476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004927456 -0.003728753 0.000023093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001100610 0.002762380 0.005610981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001126419 0.002751855 -0.005647215</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043651709</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015214492</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-604.765966747197</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766137568450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170821254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766134978200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002590251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766139549878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004571678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061458922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000078090956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766056915664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004543258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061583956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004668292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061841717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061849576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061849773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061849783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061849792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-604.766061850</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">6.022421514701e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.397140995936e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.058466847545e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=13729015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51578 IEndB=       51578 NGot= 13421772800 MDV= 13408967448</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 13408967448 LenY= 13408957007</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string" dictRef="x:label" size="100">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="100">-24.323313 -24.321321 -24.321238 -18.851096 -18.807994 -10.175092 -10.078567 -9.988643 -9.916921 -1.210322 -1.133130 -1.130604 -1.055475 -0.980081 -0.746139 -0.693483 -0.611842 -0.568037 -0.539897 -0.537100 -0.520404 -0.467768 -0.442380 -0.414921 -0.406609 -0.402779 -0.402509 -0.378876 -0.375385 -0.372783 -0.368101 -0.359869 -0.345176 -0.335883 -0.297526 -0.272076 -0.106193 0.000596 0.030851 0.037161 0.066755 0.067378 0.088766 0.118302 0.140242 0.145146 0.166884 0.169260 0.189615 0.226017 0.232506 0.245975 0.250498 0.259069 0.277325 0.291049 0.307266 0.360007 0.377915 0.415892 0.436994 0.441628 0.509434 0.598193 0.653262 0.681917 0.716891 0.731694 0.752911 0.785077 0.820292 0.836237 0.850348 0.868802 0.873679 0.921946 0.950797 1.019629 1.036302 1.055005 1.055937 1.075834 1.076941 1.139974 1.203909 1.248969 1.607441 1.664290 1.750946 1.835483 2.122907 22.195211 22.403738 22.460289 22.593774 41.454147 41.486867 52.876607 52.905106 53.025382</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="100">37.166532 37.166946 37.167006 29.115450 29.116904 15.965279 15.956268 15.959672 15.956350 3.283876 3.865991 3.869284 2.534190 2.834900 1.706079 2.205252 2.113311 2.029278 2.368754 2.692434 2.256810 1.294758 2.472577 1.908630 2.570603 2.871312 2.785990 2.979809 1.505764 3.146571 2.332947 3.519566 1.365572 2.211042 2.236102 2.589268 2.577536 2.852523 4.073036 3.047138 1.959494 2.739050 1.236166 2.410560 1.221151 1.181502 1.091542 1.287679 2.095285 1.075978 1.901548 1.840331 1.442877 1.547558 1.935604 1.453956 1.874703 2.072320 1.463345 2.273153 3.000662 2.316265 2.708932 2.456076 2.735174 2.971446 2.979920 3.187739 2.465743 3.045662 3.055349 2.920276 3.027517 3.252594 2.747973 3.138299 3.394337 2.994775 2.644523 3.140965 2.748842 3.106710 2.770371 3.205026 3.379227 2.852228 5.054062 5.286284 6.285131 6.339705 6.456300 57.408751 57.380776 57.403110 57.382729 105.850563 105.842688 135.443596 135.438869 135.434142</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.022421514701D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1290.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T05:18:12.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">F F F O O C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.123563 -0.129711 -0.129941 -0.211553 -0.169993 -0.227941 -0.676004 0.179196 0.320699 0.237595 0.237577 0.221701 0.235971 0.235966</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-10.17509 -10.07857 -9.98864 -9.91692 -1.21032 -1.13313 -1.13060 -1.05547 -0.98008 -0.74614 -0.69348 -0.61184 -0.56804 -0.53990 -0.53710 -0.52040 -0.46777 -0.44238 -0.41492 -0.40661 -0.40278 -0.40251 -0.37888 -0.37538 -0.37278 -0.36810 -0.35987 -0.34518 -0.33588 -0.29753 -0.27208</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="64">-0.10619 0.00060 0.03085 0.03716 0.06676 0.06738 0.08877 0.11830 0.14024 0.14515 0.16688 0.16926 0.18962 0.22602 0.23251 0.24597 0.25050 0.25907 0.27733 0.29105 0.30727 0.36001 0.37792 0.41589 0.43699 0.44163 0.50943 0.59819 0.65326 0.68192 0.71689 0.73169 0.75291 0.78508 0.82029 0.83624 0.85035 0.86880 0.87368 0.92195 0.95080 1.01963 1.03630 1.05500 1.05594 1.07583 1.07694 1.13997 1.20391 1.24897 1.60744 1.66429 1.75095 1.83548 2.12291 22.19521 22.40374 22.46029 22.59377 41.45415 41.48687 52.87661 52.90511 53.02538</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="100">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-24.32331 -24.32132 -24.32124 -18.85110 -18.80799 -10.17509 -10.07857 -9.98864 -9.91692 -1.21032 -1.13313 -1.13060 -1.05547 -0.98008 -0.74614 -0.69348 -0.61184 -0.56804 -0.53990 -0.53710 -0.52040 -0.46777 -0.44238 -0.41492 -0.40661 -0.40278 -0.40251 -0.37888 -0.37538 -0.37278 -0.36810 -0.35987 -0.34518 -0.33588 -0.29753 -0.27208 -0.10619 0.00060 0.03085 0.03716 0.06676 0.06738 0.08877 0.11830 0.14024 0.14515 0.16688 0.16926 0.18962 0.22602 0.23251 0.24597 0.25050 0.25907 0.27733 0.29105 0.30727 0.36001 0.37792 0.41589 0.43699 0.44163 0.50943 0.59819 0.65326 0.68192 0.71689 0.73169 0.75291 0.78508 0.82029 0.83624 0.85035 0.86880 0.87368 0.92195 0.95080 1.01963 1.03630 1.05500 1.05594 1.07583 1.07694 1.13997 1.20391 1.24897 1.60744 1.66429 1.75095 1.83548 2.12291 22.19521 22.40374 22.46029 22.59377 41.45415 41.48687 52.87661 52.90511 53.02538</array>
                        <matrix cols="100"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">F F F O O C C C C H H H H H</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.75678394e+00 1.71725363e-01 3.04715427e-03</array>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-44.0618 -56.8129 -50.2130</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2022 -0.0012 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3007 -6.4503 0.1496 1.2022 -0.0012 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.9755 7.3688 -0.0709 5.1056 -1.7543 -0.0566 3.6582 -0.6463 -0.0822 0.0159</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1118.1180 -313.7287 -129.0942 14.4991 0.0019 6.4257 0.2010 0.2055 0.1390 -243.8226 -226.0822 -65.8351 0.0635 0.0202 2.9004</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-604.7660618</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.234E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.669E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.6844423,-4.7956458,0.1112035,0.8938124,-0.0008688,-0.0002837</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H5F3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7567839 0.1717254 0.0030472</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="1.20478078"
                        y3="1.6565262"
                        z3="0.00668043">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017250 0.000008748 -0.000006173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000149793 0.000104174 -0.000284704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000256148 0.000112451 0.000307157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001188083 -0.000174495 0.000253636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000138451 -0.000353172 0.000365520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.001210126 0.000542799 0.000022090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000295323 -0.000137685 0.000005486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000472739 0.000025189 -0.000928392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000662371 -0.000077510 0.000277189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000172139 -0.000083443 -0.000027333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000202994 -0.000080115 0.000019939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000067135 -0.000032049 -0.000002265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000052799 0.000073647 0.000031444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000054783 0.000071459 -0.000033595</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="2.15713093"
                        y3="-0.06636597"
                        z3="1.13004701"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.14079521"
                        y3="-0.05747759"
                        z3="-1.14402113"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.02123356"
                        y3="0.2822402"
                        z3="0.0041014"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.05776812"
                        y3="-1.79622455"
                        z3="0.00308307"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.37345193"
                        y3="-0.39448329"
                        z3="0.0029227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.41294501"
                        y3="0.71625601"
                        z3="-0.00124382"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.06278918"
                        y3="-0.55172388"
                        z3="0.00622866"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.38193187"
                        y3="0.26719758"
                        z3="-0.0000915"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.418653"
                        y3="-1.03754826"
                        z3="-0.89363284"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.42186349"
                        y3="-1.03384603"
                        z3="0.9019521"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.42428693"
                        y3="0.27107469"
                        z3="-0.00211611"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.31618719"
                        y3="1.35402429"
                        z3="0.89292672"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.31297497"
                        y3="1.3502506"
                        z3="-0.89773669"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">137.03680959999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,8,9,1,2,3,5,4/E:(5,6,7)/CRV:3.3,8.1/rA:14FFFOO1CCC3CHHHHH/rB:;;;;s4;s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000009794</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H5F3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="1.20478"
                        y3="1.65653"
                        z3="0.00668"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.15713"
                        y3="-0.06637"
                        z3="1.13005"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.1408"
                        y3="-0.05748"
                        z3="-1.14402"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.02123"
                        y3="0.28224"
                        z3="0.0041"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.05777"
                        y3="-1.79623"
                        z3="0.00308"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.37345"
                        y3="-0.39448"
                        z3="0.00292"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.41295"
                        y3="0.71626"
                        z3="-0.00124"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.06279"
                        y3="-0.55172"
                        z3="0.00623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.38193"
                        y3="0.2672"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.41865"
                        y3="-1.03755"
                        z3="-0.89363"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.42186"
                        y3="-1.03385"
                        z3="0.90195"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.42429"
                        y3="0.27108"
                        z3="-0.00212"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.31619"
                        y3="1.35402"
                        z3="0.89293"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.31298"
                        y3="1.35025"
                        z3="-0.89774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <formula concise="C 4 H 5 F 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">137.03680959999997</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/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,8,9,1,2,3,5,4/E:(5,6,7)/CRV:3.3,8.1/rA:14FFFOO1CCC3CHHHHH/rB:;;;;s4;s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26107.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000009794-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000009794</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">19 19 19 16 16 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 1 1 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001210 0.000367 0.048289 0.010208</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">-8.967822e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">484.2860915060</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="1.204781"
                                 y3="1.656526"
                                 z3="0.00668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.157131"
                                 y3="-0.066366"
                                 z3="1.130047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.140795"
                                 y3="-0.057478"
                                 z3="-1.144021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.021234"
                                 y3="0.28224"
                                 z3="0.004101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.057768"
                                 y3="-1.796225"
                                 z3="0.003083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.373452"
                                 y3="-0.394483"
                                 z3="0.002923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.412945"
                                 y3="0.716256"
                                 z3="-0.001244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.062789"
                                 y3="-0.551724"
                                 z3="0.006229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.381932"
                                 y3="0.267198"
                                 z3="-0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.418653"
                                 y3="-1.037548"
                                 z3="-0.893633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.421863"
                                 y3="-1.033846"
                                 z3="0.901952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.424287"
                                 y3="0.271075"
                                 z3="-0.002116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.316187"
                                 y3="1.354024"
                                 z3="0.892927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.312975"
                                 y3="1.350251"
                                 z3="-0.897737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 5 F 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">137.03680959999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,8,9,1,2,3,5,4/E:(5,6,7)/CRV:3.3,8.1/rA:14FFFOO1CCC3CHHHHH/rB:;;;;s4;s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 2.266557 0.000000 2.266726 2.274144 0.000000 2.616068 3.389880 3.381127 0.000000 3.638288 2.944450 2.945860 2.341850 0.000000 4.124367 4.680198 4.669848 1.512101 2.806370 0.000000 4.712490 5.737427 5.722642 2.430778 4.284674 1.521284 0.000000 2.486064 2.425862 2.425997 1.367701 1.244515 2.441312 3.699805 0.000000 1.400593 1.410465 1.410624 2.403217 2.451762 3.813232 4.815859 1.552679 0.000000 4.604115 5.096692 4.670310 2.121449 2.740867 1.104259 2.204723 2.683902 4.116458 0.000000 4.603494 4.685641 5.094816 2.121316 2.745498 1.104256 2.204737 2.684820 4.120104 1.795592 0.000000 5.797065 6.686608 6.671746 3.403077 4.935846 2.156135 1.104988 4.561899 5.806221 2.555360 2.555359 0.000000 4.616935 5.659589 5.993342 2.684314 4.701007 2.176725 1.102566 3.979395 4.904181 3.117207 2.549867 1.789348 0.000000 4.617564 6.003397 5.637904 2.684406 4.698265 2.176692 1.102562 3.978749 4.901114 2.549787 3.117191 1.789350 1.790671 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H5F3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="1.208425"
                                 y3="-1.616088"
                                 z3="-0.009236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.158419"
                                 y3="0.109805"
                                 z3="-1.129988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.142812"
                                 y3="0.097055"
                                 z3="1.144067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.019183"
                                 y3="-0.244394"
                                 z3="-0.003635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.057406"
                                 y3="1.835318"
                                 z3="0.000557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.372185"
                                 y3="0.430756"
                                 z3="-0.000888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.410387"
                                 y3="-0.681195"
                                 z3="0.001728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.063871"
                                 y3="0.590831"
                                 z3="-0.004694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.383965"
                                 y3="-0.226568"
                                 z3="-0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.417849"
                                 y3="1.072252"
                                 z3="0.896768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.421622"
                                 y3="1.07158"
                                 z3="-0.89882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.422244"
                                 y3="-0.237191"
                                 z3="0.00367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.313171"
                                 y3="-1.317338"
                                 z3="-0.89355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.309398"
                                 y3="-1.316588"
                                 z3="0.897116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 5 F 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">137.03680959999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,8,9,1,2,3,5,4/E:(5,6,7)/CRV:3.3,8.1/rA:14FFFOO1CCC3CHHHHH/rB:;;;;s4;s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8780338 0.9136013 0.8098567</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2080 NPrTT= 10935 LenC2= 1960 LenP2D= 7093.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 100 RedAO= T EigKep= 3.28D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-604.513922901324</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.567170232954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053247331630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.634690694107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067520461153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.922801844706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.711888849401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.696588112008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.773786267302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.751607521480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055019409472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.764648778467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013041256987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766113336047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001464557579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766136344239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023008193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766140398032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004053792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061663778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000078734254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061593951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061700498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061722634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061729253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061729443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061729459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.766061729462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-604.766061729</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.022421506819e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.397140985908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.058466819904e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=13727379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49942 IEndB=       49942 NGot=   939524096 MDV=   926720380</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720380 LenY=   926709939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523852 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=13709249.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 5.12D-15 2.22D-09 XBig12= 7.19D+01 4.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 5.12D-15 2.22D-09 XBig12= 4.50D+01 1.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 5.12D-15 2.22D-09 XBig12= 2.24D-01 9.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 5.12D-15 2.22D-09 XBig12= 3.00D-04 3.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 5.12D-15 2.22D-09 XBig12= 7.53D-08 3.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.12D-15 2.22D-09 XBig12= 7.82D-12 4.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.12D-15 2.22D-09 XBig12= 4.67D-15 1.18D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.15D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 206 with 45 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 51.91 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">63.754 4.622 51.992 -0.007 0.018 39.978</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">86.522 13.660 107.025 -0.008 0.131 64.735</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT229.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T05:19:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-24.32331 -24.32132 -24.32124 -18.85110 -18.80799 -10.17509 -10.07857 -9.98864 -9.91692 -1.21032 -1.13313 -1.13060 -1.05547 -0.98008 -0.74614 -0.69348 -0.61184 -0.56804 -0.53990 -0.53710 -0.52040 -0.46777 -0.44238 -0.41492 -0.40661 -0.40278 -0.40251 -0.37888 -0.37538 -0.37278 -0.36810 -0.35987 -0.34518 -0.33588 -0.29753 -0.27208</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="64">-0.10619 0.00060 0.03085 0.03716 0.06676 0.06738 0.08877 0.11830 0.14024 0.14515 0.16688 0.16926 0.18961 0.22602 0.23251 0.24597 0.25050 0.25907 0.27732 0.29105 0.30727 0.36001 0.37792 0.41589 0.43699 0.44163 0.50943 0.59819 0.65326 0.68192 0.71689 0.73169 0.75291 0.78508 0.82029 0.83624 0.85035 0.86880 0.87368 0.92195 0.95080 1.01963 1.03630 1.05500 1.05594 1.07583 1.07694 1.13997 1.20391 1.24897 1.60744 1.66429 1.75095 1.83548 2.12291 22.19521 22.40374 22.46029 22.59377 41.45415 41.48687 52.87661 52.90511 53.02538</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">F F F O O C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">-0.137636 -0.149953 -0.149987 -0.234626 -0.188812 -0.223612 -0.663541 0.220972 0.342072 0.243831 0.243739 0.219723 0.238915 0.238914</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">F F F O O C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.137636 -0.149953 -0.149987 -0.234626 -0.188812 0.263958 0.034011 0.220972 0.342072</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.75658338e+00 -1.73761858e-01 -2.78468241e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.37540938e+01 4.62214860e+00 5.19923405e+01 -7.17192410e-03 1.76294615e-02 3.99784304e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-36.3364 -22.6159 -8.0131 -6.6069 -0.0007 -0.0004 0.0000 21.2805 118.1034</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="36">-30.8564 4.2123 118.0903 121.7104 226.1364 252.6875 275.8138 304.5735 356.9769 388.8743 449.4126 516.0529 640.3673 704.2645 789.7212 795.6675 812.0592 1008.8610 1016.3497 1061.1900 1068.6699 1115.5343 1133.3841 1243.4019 1249.8165 1354.8203 1402.7358 1462.4891 1469.5135 1482.7128 1657.2171 3002.5788 3020.9878 3084.2362 3098.8592 3118.5578</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">4.4029 3.8304 2.7168 5.0602 1.5286 9.5700 3.8126 5.8909 6.5087 6.5811 16.5810 12.2096 15.4226 11.8194 5.5354 1.1043 6.5899 2.1169 12.9577 12.6887 11.9572 2.3033 1.4603 7.1130 1.1362 1.3980 1.2567 1.0392 1.0718 1.0613 11.8906 1.0362 1.0580 1.1073 1.0982 1.1035</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0025 0.0000 0.0223 0.0442 0.0461 0.3600 0.1709 0.3220 0.4887 0.5864 1.9731 1.9158 3.7262 3.4540 2.0340 0.4119 2.5604 1.2694 7.8862 8.4189 8.0458 1.6888 1.1052 6.4792 1.0457 1.5119 1.4569 1.3096 1.3637 1.3747 19.2404 5.5039 5.6892 6.2058 6.2137 6.3229</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">0.0015 0.9918 0.7404 0.2007 0.9456 5.9083 5.2250 15.4756 2.1057 1.2698 7.3572 1.1002 14.0419 14.7763 23.6256 3.7846 1.3709 24.7048 238.9069 333.6185 275.6394 2.7619 11.1070 109.4221 0.3281 2.6118 25.4088 13.4017 4.7051 16.0156 218.6605 12.4136 11.0329 4.0067 20.0904 34.1307</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">9 9 9 8 8 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.00 0.00 -0.16 0.13 0.11 0.12 -0.13 -0.11 0.11 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 0.27 0.00 0.00 -0.08 0.00 0.00 -0.01 0.07 0.23 -0.25 -0.07 -0.23 -0.24 0.00 0.00 0.23 -0.06 -0.23 0.43 0.06 0.23 0.43 0.00 0.00 0.07 -0.06 -0.04 -0.04 0.06 0.04 -0.04 0.00 0.00 -0.20 0.00 0.00 0.26 0.00 0.00 -0.24 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 0.01 0.08 0.24 -0.41 -0.08 -0.24 -0.41 0.00 0.00 0.08 -0.06 -0.25 0.31 0.06 0.25 0.31 0.00 0.00 -0.03 -0.09 0.07 -0.02 0.10 -0.06 -0.02 0.00 0.00 0.23 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.01 -0.06 0.00 0.00 0.10 0.00 0.00 0.03 -0.15 0.21 -0.30 0.16 -0.21 -0.30 0.00 0.01 -0.48 0.24 -0.28 0.16 -0.25 0.29 0.16 0.25 -0.05 0.00 0.00 0.09 0.00 -0.01 0.10 0.00 -0.04 -0.16 -0.01 -0.09 -0.16 0.00 0.03 0.04 0.00 -0.20 0.27 0.00 -0.04 -0.16 0.00 0.04 -0.02 0.00 0.16 0.04 0.01 0.15 0.06 0.01 -0.10 0.51 0.02 -0.37 0.25 -0.01 -0.35 0.23 0.00 0.00 0.00 0.03 -0.08 0.06 0.01 0.08 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.05 -0.01 0.05 -0.11 0.01 -0.05 -0.11 0.00 0.00 0.60 -0.40 0.27 -0.23 0.40 -0.27 -0.23 0.33 -0.16 0.00 -0.22 0.06 -0.05 -0.22 0.06 0.05 -0.13 0.20 0.00 0.41 -0.02 0.00 -0.18 0.12 0.00 0.06 -0.12 0.00 0.00 -0.02 0.00 -0.07 -0.11 0.00 -0.26 0.09 0.01 -0.26 0.10 -0.01 -0.07 -0.40 0.00 0.25 -0.09 0.00 0.24 -0.09 0.00 0.00 0.00 -0.10 0.14 -0.13 -0.03 -0.14 0.13 -0.03 0.00 0.00 0.24 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.09 -0.15 0.20 -0.26 0.15 -0.20 -0.26 0.00 0.00 0.46 -0.33 0.18 -0.18 0.33 -0.18 -0.19 0.04 0.02 0.00 0.21 -0.02 0.08 0.21 -0.02 -0.07 -0.13 0.10 0.00 0.11 0.04 0.00 -0.30 -0.07 0.00 -0.32 -0.10 0.00 -0.03 0.04 0.00 0.07 0.01 0.00 -0.35 -0.08 0.01 -0.36 -0.08 0.00 -0.29 -0.03 0.00 -0.36 -0.10 0.00 -0.37 -0.10 0.01 -0.22 0.07 0.00 -0.08 0.13 -0.01 -0.08 0.12 0.01 0.12 -0.11 0.00 0.37 -0.05 0.00 0.09 -0.24 0.00 -0.18 -0.01 0.00 0.10 -0.05 0.00 -0.02 0.03 0.00 0.10 -0.23 -0.01 0.10 -0.22 0.01 -0.02 0.36 0.00 -0.43 -0.04 -0.01 -0.43 -0.04 0.01 -0.19 -0.04 0.00 0.09 0.15 0.15 0.10 0.16 -0.15 -0.17 -0.05 0.00 0.08 -0.23 0.00 -0.05 0.20 0.00 0.19 0.01 0.00 -0.06 -0.22 0.00 -0.02 -0.05 0.00 -0.02 0.19 0.01 -0.02 0.19 -0.01 0.02 -0.38 0.00 0.45 0.03 0.01 0.45 0.03 -0.01 0.00 0.00 0.54 0.23 0.36 -0.19 -0.23 -0.35 -0.20 0.00 0.00 0.15 0.00 0.00 0.13 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.24 0.00 0.00 -0.33 -0.09 0.10 -0.10 0.09 -0.10 -0.10 0.00 0.00 0.04 -0.03 0.01 -0.02 0.03 -0.01 -0.02 -0.02 0.43 0.00 0.02 -0.11 -0.34 0.02 -0.12 0.33 -0.15 -0.11 0.00 0.10 -0.24 0.00 -0.16 0.16 0.00 0.01 -0.01 0.00 0.00 -0.21 0.00 0.17 0.21 0.00 -0.09 0.13 0.02 -0.09 0.13 -0.02 -0.13 -0.34 0.00 0.23 0.01 0.01 0.23 0.01 -0.01 0.23 0.43 0.00 -0.08 -0.22 0.36 -0.07 -0.21 -0.36 -0.09 -0.17 0.00 0.19 0.01 0.00 0.12 -0.06 0.00 0.09 0.05 0.00 -0.20 0.01 0.00 -0.33 0.21 0.00 0.17 -0.05 0.00 0.17 -0.05 0.00 0.11 0.07 0.00 0.08 0.04 0.00 0.08 0.04 0.00 0.00 0.00 -0.05 -0.17 -0.03 0.13 0.17 0.03 0.13 0.00 0.00 0.17 0.00 0.00 0.21 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.86 0.00 0.00 0.03 -0.05 0.17 -0.10 0.05 -0.17 -0.10 0.00 0.00 -0.02 0.04 0.06 -0.04 -0.05 -0.06 -0.04 0.01 0.11 0.00 -0.03 -0.01 0.04 -0.03 -0.01 -0.04 -0.03 0.40 0.00 -0.11 -0.23 0.00 0.13 -0.11 0.00 0.04 -0.06 0.00 0.12 -0.16 0.00 0.03 -0.03 0.00 -0.18 -0.07 -0.04 -0.19 -0.09 0.03 0.28 0.51 0.00 -0.34 -0.07 -0.03 -0.35 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 -0.15 -0.44 0.24 0.15 0.44 0.23 0.00 0.00 0.17 -0.24 -0.34 0.19 0.24 0.34 0.19 0.00 0.08 0.00 -0.10 -0.02 0.12 -0.09 -0.02 -0.12 0.34 -0.02 0.00 -0.09 -0.08 0.00 -0.23 0.22 0.00 -0.19 -0.05 0.00 0.31 -0.06 0.00 0.09 -0.01 0.00 -0.01 0.17 0.04 -0.01 0.17 -0.04 -0.41 -0.55 0.00 0.13 -0.03 0.02 0.13 -0.03 -0.02 0.01 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 -0.05 0.07 0.00 0.00 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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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               <property>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,6,8,9,1,2,3,5,4/E:(5,6,7)/CRV:3.3,8.1/rA:14FFFOO1CCC3CHHHHH/rB:;;;;s4;s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;</scalar>
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         </module>
      </module>
   </module>
</module>
