<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210402</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.0944"
                        y3="-1.2269"
                        z3="-0.0167"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.2048"
                        y3="1.66745"
                        z3="-1.24503"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.12985"
                        y3="-1.73354"
                        z3="-0.05074"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.90926"
                        y3="1.32879"
                        z3="0.12929"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.02402"
                        y3="0.43951"
                        z3="0.72004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.31046"
                        y3="-0.91306"
                        z3="0.02155"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.44337"
                        y3="0.63595"
                        z3="0.08485"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.82479"
                        y3="2.65431"
                        z3="0.90447"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.35409"
                        y3="-1.69035"
                        z3="0.84262"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.73127"
                        y3="-0.77462"
                        z3="-1.43794"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.11091"
                        y3="0.33218"
                        z3="1.28102"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.02632"
                        y3="0.30008"
                        z3="-1.14813"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.3549"
                        y3="-0.30385"
                        z3="1.25976"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.27011"
                        y3="-0.3329"
                        z3="-1.19612"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.90512"
                        y3="-0.62093"
                        z3="0.01502"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.7855"
                        y3="0.24892"
                        z3="1.78486"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.9703"
                        y3="1.01499"
                        z3="0.73825"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.0749"
                        y3="3.3118"
                        z3="0.4415"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.53114"
                        y3="2.51204"
                        z3="1.94845"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.77408"
                        y3="3.19731"
                        z3="0.89805"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.47055"
                        y3="-2.70289"
                        z3="0.4326"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.05649"
                        y3="-1.80893"
                        z3="1.88767"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.33609"
                        y3="-1.21167"
                        z3="0.82089"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.80833"
                        y3="-1.76321"
                        z3="-1.90994"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.68803"
                        y3="-0.26325"
                        z3="-1.55035"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.96545"
                        y3="-0.22118"
                        z3="-2.00736"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.08603"
                        y3="2.07676"
                        z3="-1.3211"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.60142"
                        y3="-1.69674"
                        z3="0.76418"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.6666"
                        y3="0.59469"
                        z3="2.24029"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.49392"
                        y3="0.53496"
                        z3="-2.07573"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.87639"
                        y3="-0.53987"
                        z3="2.1848"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.72272"
                        y3="-0.59806"
                        z3="-2.15011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 17 F 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.12560319999994</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/C12H17FO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,12,13,14,5,7,15,6,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:32FOOCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s6;s6;s7;s7;s11;s12;s1s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s3;s11;s12;s13;s14;/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-1656.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=000210402.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210402</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">15 4 27 6 28 5 7 8 6 16 17 9 10 11 12 18 19 20 21 22 23 24 25 26 13 29 14 30 15 31 15 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3351 1.446 0.9746 1.4395 0.9719 1.5435 1.5204 1.5379 1.549 1.1077 1.1077 1.5387 1.5252 1.4031 1.4046 1.0995 1.0938 1.0936 1.0986 1.093 1.0927 1.0982 1.0907 1.1032 1.3973 1.0893 1.3964 1.095 1.3974 1.0878 1.3975 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">4 6 2 2 2 5 5 7 4 4 4 6 6 16 3 3 3 5 5 9 4 4 11 4 4 4 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">27 28 5 7 8 7 8 8 6 16 17 16 17 17 5 9 10 9 10 10 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 29 29 14 30 30 15 31 31 15 32 32 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">110.9373 112.4705 110.5538 105.1164 106.7646 113.0273 110.0806 111.0164 117.6483 108.1505 108.9018 108.8473 107.6439 104.9239 111.634 107.1655 103.2943 109.0206 113.782 111.675 119.8017 120.2558 119.9425 109.9155 112.5657 112.1674 107.2519 107.0149 107.6504 109.7755 112.3537 112.1877 106.6019 107.5222 108.1334 110.4218 112.5326 110.36 108.4341 106.1695 108.6957 120.6058 120.3005 119.093 120.5461 119.3757 120.0776 117.8648 120.8376 121.2973 117.9277 120.7182 121.3525 118.3521 118.5352 123.1127</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">27 27 27 28 28 28 2 2 2 7 7 7 8 8 8 2 2 5 5 8 8 2 2 2 5 5 5 7 7 7 4 4 4 16 16 16 17 17 17 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 4 4 12 12 4 4 11 11 7 7 29 29 7 7 30 30 11 11 31 31 12 12 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">5 7 8 5 9 10 6 16 17 6 16 17 6 16 17 11 12 11 12 11 12 18 19 20 18 19 20 18 19 20 3 9 10 3 9 10 3 9 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 1 14 1 14 1 13 1 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-54.5966 -176.8743 65.1333 -40.5603 78.7449 -163.2084 -59.1924 177.061 63.5628 58.3235 -65.4232 -178.9213 -176.9063 59.347 -54.1511 -171.5438 8.4252 67.7942 -112.2368 -56.4659 123.5032 56.3289 175.8107 -62.5976 176.3638 -64.1545 57.4373 -57.7191 61.7627 -176.6455 -56.5197 -174.7203 59.9109 66.8757 -51.3249 -176.6937 -179.9127 61.8867 -63.4821 51.7224 -66.7118 171.2053 172.6953 54.2611 -67.8218 -60.7199 -179.1541 58.763 -52.3308 -173.6483 64.7425 -173.5362 65.1463 -56.4629 62.5192 -58.7984 179.5925 179.9766 0.2899 0.0075 -179.6792 -179.8163 0.4695 0.1527 -179.5615 -0.1081 -179.9135 179.5823 -0.2231 -0.2024 -179.7552 179.5098 -0.043 -179.8955 0.0546 -0.091 179.859 -179.9502 0.0998 -0.4004 179.6496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7289 LenP2D= 24633.</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= 184 RedAO= T EigKep= 6.16D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 11 out of a maximum of 179</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00151 0.00263 0.00282 0.00316 0.00480 0.00545 0.00667 0.01108 0.01540 0.02053 0.02091 0.02107 0.02123 0.02124 0.02128 0.02138 0.02183 0.03410 0.04568 0.04659 0.04988 0.05331 0.05411 0.05617 0.05636 0.05647 0.05916 0.06181 0.06647 0.07209 0.08327 0.09603 0.13048 0.15203 0.15601 0.15965 0.15981 0.15999 0.15999 0.16000 0.16000 0.16000 0.16005 0.16025 0.16071 0.16143 0.16246 0.16425 0.16571 0.17112 0.17448 0.19941 0.22007 0.22230 0.23686 0.24626 0.25004 0.26732 0.27454 0.28629 0.29424 0.30218 0.30347 0.32330 0.32889 0.32938 0.33699 0.33810 0.33917 0.34123 0.34300 0.34424 0.34439 0.34555 0.34761 0.34867 0.34945 0.35011 0.35291 0.38705 0.39862 0.41646 0.41883 0.45338 0.45775 0.46108 0.49271 0.49844 0.52687 0.54098</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.71295112D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00066785 0.00000036</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">2.66758 2.79951 1.87143 2.80137 1.87444 2.95218 2.90590 2.93743 2.95379 2.09710 2.09826 2.92969 2.91178 2.68331 2.67624 2.08473 2.08711 2.09314 2.08540 2.09166 2.09103 2.08611 2.09008 2.07972 2.67095 2.07193 2.66747 2.06268 2.65466 2.06708 2.65418 2.06729 1.88752 1.91538 1.94432 1.85290 1.88218 1.97094 1.90217 1.90890 2.09958 1.86791 1.88095 1.88442 1.87265 1.84306 1.95889 1.89571 1.81420 1.88839 1.97923 1.92572 2.09465 2.11350 2.07433 1.91045 1.95259 1.93029 1.89032 1.89776 1.88114 1.90933 1.93728 1.94875 1.88646 1.89387 1.88656 1.90566 1.93649 1.92076 1.89170 1.89513 1.91337 2.11408 2.10286 2.06621 2.11033 2.06865 2.10412 2.06071 2.12474 2.09770 2.06758 2.12142 2.09416 2.06960 2.07429 2.13929 -1.04015 3.09081 1.04644 -0.72148 1.36567 -2.86704 -0.96576 -3.12200 1.18601 1.11759 -1.03865 -3.01383 -3.04045 1.08650 -0.88868 -3.12847 -0.02783 1.01930 -2.16324 -1.10204 1.99860 0.99524 3.09063 -1.09534 3.10835 -1.07945 1.01777 -1.01248 1.08291 -3.10306 -0.81561 -2.90703 1.23390 1.33271 -0.75871 -2.90097 -2.97135 1.22042 -0.92184 1.00023 -1.07999 3.09687 3.13089 1.05066 -1.05566 -0.97779 -3.05801 1.11885 -1.02848 -3.11236 1.05005 3.12256 1.03867 -1.08210 1.00106 -1.08282 3.07959 3.11312 -0.01875 0.01156 -3.12031 -3.10797 0.04798 -0.00686 -3.13410 -0.00844 3.14097 3.12364 -0.01015 -0.00071 -3.13432 3.12623 -0.00737 -3.13918 0.00055 -0.00527 3.13446 -3.13949 0.00397 -0.00575 3.13770</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00006 0.00004 -0.00003 0.00008 -0.00002 0.00004 -0.00002 -0.00003 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="169">0.00009 0.00011 0.00002 0.00009 0.00001 0.00010 -0.00007 -0.00008 -0.00009 0.00000 -0.00004 0.00002 0.00002 -0.00004 -0.00004 -0.00006 -0.00003 -0.00007 -0.00004 -0.00007 -0.00006 -0.00006 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 -0.00007 -0.00004 -0.00010 -0.00003 -0.00003 -0.00012 0.00009 0.00015 -0.00018 -0.00008 -0.00009 0.00011 0.00005 -0.00008 0.00002 0.00007 0.00000 -0.00007 0.00004 -0.00011 -0.00005 0.00000 0.00019 -0.00009 -0.00001 0.00000 0.00000 0.00009 -0.00002 -0.00007 0.00007 0.00001 -0.00009 0.00010 0.00006 -0.00018 -0.00001 0.00004 -0.00001 -0.00011 -0.00003 0.00011 -0.00009 0.00005 0.00008 0.00000 0.00004 -0.00005 0.00003 0.00000 -0.00003 -0.00008 0.00004 0.00004 -0.00010 0.00006 0.00004 -0.00008 -0.00006 0.00014 -0.00038 -0.00043 -0.00055 -0.00063 -0.00068 -0.00086 0.00028 0.00022 0.00033 0.00048 0.00042 0.00053 0.00051 0.00045 0.00055 -0.00013 -0.00015 -0.00030 -0.00031 -0.00021 -0.00022 0.00052 0.00066 0.00049 0.00047 0.00061 0.00044 0.00038 0.00052 0.00035 -0.00023 -0.00012 -0.00014 -0.00024 -0.00013 -0.00015 -0.00029 -0.00018 -0.00020 0.00077 0.00068 0.00078 0.00075 0.00066 0.00076 0.00094 0.00085 0.00095 0.00007 0.00028 0.00013 -0.00005 0.00016 0.00000 -0.00012 0.00008 -0.00007 0.00004 0.00021 0.00005 0.00023 -0.00002 -0.00010 -0.00003 -0.00011 0.00001 0.00007 -0.00016 -0.00010 -0.00006 -0.00004 0.00003 0.00005 -0.00010 -0.00011 -0.00016 -0.00017 0.00012 0.00013 0.00010 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">0.00010 0.00004 -0.00005 0.00019 -0.00002 0.00006 -0.00008 -0.00006 -0.00018 0.00000 0.00004 -0.00002 -0.00009 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00006 -0.00006 -0.00013 -0.00012 -0.00001 0.00006 0.00003 0.00018 0.00001 -0.00009 -0.00006 0.00005 0.00008 0.00001 -0.00005 0.00000 -0.00015 0.00002 0.00010 0.00007 -0.00007 0.00004 0.00005 0.00005 0.00010 0.00004 -0.00006 -0.00007 -0.00008 0.00009 -0.00014 0.00009 0.00000 -0.00001 -0.00002 0.00002 0.00006 -0.00004 0.00004 0.00000 -0.00009 -0.00002 -0.00004 0.00006 -0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00001 -0.00006 0.00001 0.00005 -0.00006 -0.00002 0.00008 0.00011 0.00021 0.00006 -0.00146 -0.00146 -0.00146 0.00021 0.00021 0.00026 -0.00001 -0.00001 0.00005 0.00028 0.00028 0.00034 -0.00054 0.00004 -0.00033 0.00025 -0.00053 0.00005 -0.00003 -0.00001 -0.00001 -0.00018 -0.00016 -0.00016 0.00002 0.00005 0.00005 0.00038 0.00039 0.00022 0.00031 0.00033 0.00015 0.00039 0.00040 0.00022 -0.00007 -0.00004 0.00003 -0.00012 -0.00009 -0.00002 0.00007 0.00010 0.00017 0.00020 0.00010 0.00020 0.00031 0.00021 0.00030 0.00015 0.00005 0.00015 0.00047 0.00013 -0.00009 -0.00043 -0.00035 -0.00044 0.00022 0.00013 -0.00011 -0.00009 0.00023 0.00024 -0.00015 -0.00011 -0.00005 -0.00002 0.00003 0.00019 0.00001 0.00017 0.00010 -0.00006 0.00006 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">0.00020 0.00015 -0.00003 0.00028 -0.00002 0.00015 -0.00014 -0.00014 -0.00028 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00004 -0.00005 -0.00002 -0.00004 -0.00005 -0.00005 -0.00003 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00007 -0.00005 -0.00007 -0.00005 -0.00008 -0.00018 -0.00004 0.00002 -0.00019 -0.00003 -0.00006 0.00030 0.00006 -0.00017 -0.00004 0.00012 0.00007 -0.00006 -0.00001 -0.00011 -0.00020 0.00003 0.00030 -0.00002 -0.00007 0.00004 0.00005 0.00014 0.00009 -0.00003 0.00001 -0.00005 -0.00017 0.00019 -0.00008 -0.00009 -0.00001 0.00003 -0.00004 -0.00009 0.00002 0.00007 -0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00012 0.00008 0.00004 -0.00016 0.00006 0.00010 -0.00014 -0.00008 0.00022 -0.00027 -0.00023 -0.00049 -0.00210 -0.00214 -0.00232 0.00049 0.00043 0.00059 0.00048 0.00042 0.00058 0.00079 0.00073 0.00090 -0.00067 -0.00011 -0.00062 -0.00006 -0.00074 -0.00017 0.00048 0.00065 0.00047 0.00029 0.00045 0.00028 0.00040 0.00057 0.00040 0.00015 0.00027 0.00008 0.00007 0.00019 0.00000 0.00010 0.00022 0.00003 0.00070 0.00064 0.00080 0.00063 0.00057 0.00074 0.00101 0.00095 0.00112 0.00027 0.00038 0.00032 0.00025 0.00036 0.00031 0.00003 0.00013 0.00008 0.00051 0.00035 -0.00004 -0.00020 -0.00036 -0.00054 0.00019 0.00002 -0.00010 -0.00002 0.00007 0.00015 -0.00020 -0.00015 -0.00003 0.00003 -0.00008 0.00008 -0.00015 0.00000 0.00022 0.00007 0.00017 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">2.66777 2.79965 1.87140 2.80165 1.87443 2.95233 2.90576 2.93728 2.95352 2.09710 2.09825 2.92969 2.91171 2.68325 2.67620 2.08468 2.08709 2.09310 2.08536 2.09161 2.09100 2.08609 2.09005 2.07968 2.67096 2.07191 2.66748 2.06268 2.65459 2.06703 2.65411 2.06723 1.88744 1.91520 1.94428 1.85292 1.88198 1.97091 1.90211 1.90919 2.09964 1.86774 1.88091 1.88453 1.87272 1.84300 1.95887 1.89560 1.81400 1.88841 1.97953 1.92571 2.09458 2.11354 2.07438 1.91059 1.95267 1.93027 1.89033 1.89771 1.88097 1.90951 1.93720 1.94866 1.88645 1.89391 1.88653 1.90557 1.93652 1.92083 1.89165 1.89518 1.91336 2.11406 2.10287 2.06622 2.11036 2.06864 2.10410 2.06059 2.12482 2.09775 2.06741 2.12148 2.09426 2.06946 2.07421 2.13951 -1.04042 3.09058 1.04595 -0.72357 1.36353 -2.86936 -0.96527 -3.12157 1.18660 1.11807 -1.03823 -3.01325 -3.03966 1.08723 -0.88779 -3.12914 -0.02794 1.01868 -2.16330 -1.10278 1.99842 0.99572 3.09127 -1.09486 3.10863 -1.07900 1.01805 -1.01207 1.08348 -3.10266 -0.81547 -2.90676 1.23397 1.33278 -0.75851 -2.90097 -2.97126 1.22064 -0.92182 1.00093 -1.07935 3.09768 3.13152 1.05124 -1.05492 -0.97678 -3.05706 1.11997 -1.02821 -3.11199 1.05037 3.12281 1.03903 -1.08179 1.00109 -1.08269 3.07967 3.11364 -0.01841 0.01153 -3.12051 -3.10834 0.04744 -0.00668 -3.13408 -0.00853 3.14095 3.12370 -0.01000 -0.00091 -3.13447 3.12621 -0.00735 -3.13926 0.00063 -0.00542 3.13446 -3.13927 0.00403 -0.00559 3.13771</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">0.000078 0.000015 0.002610 0.000668</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">-1.672801e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">15 4 27 6 28 5 7 8 6 16 17 9 10 11 12 18 19 20 21 22 23 24 25 26 13 29 14 30 15 31 15 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4116 1.4814 0.9903 1.4824 0.9919 1.5622 1.5377 1.5544 1.5631 1.1097 1.1103 1.5503 1.5408 1.4199 1.4162 1.1032 1.1045 1.1076 1.1035 1.1069 1.1065 1.1039 1.106 1.1005 1.4134 1.0964 1.4116 1.0915 1.4048 1.0939 1.4045 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">4 6 2 2 2 5 5 7 4 4 4 6 6 16 3 3 3 5 5 9 4 4 11 4 4 4 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">27 28 5 7 8 7 8 8 6 16 17 16 17 17 5 9 10 9 10 10 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 29 29 14 30 30 15 31 31 15 32 32 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">108.1471 109.7434 111.4013 106.1633 107.8408 112.9267 108.9861 109.3717 120.2969 107.0234 107.7706 107.9691 107.2951 105.5995 112.2359 108.6161 103.9462 108.1967 113.4017 110.3357 120.0148 121.0944 118.8501 109.4607 111.8749 110.5977 108.3073 108.7337 107.7814 109.3963 110.9982 111.6552 108.0862 108.511 108.0921 109.1863 110.9529 110.0516 108.3867 108.5828 109.6279 121.1276 120.485 118.3851 120.9132 118.5246 120.557 118.0703 121.7387 120.1895 118.4634 121.5484 119.9866 118.5793 118.8482 122.5724</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">27 27 27 28 28 28 2 2 2 7 7 7 8 8 8 2 2 5 5 8 8 2 2 2 5 5 5 7 7 7 4 4 4 16 16 16 17 17 17 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 4 4 12 12 4 4 11 11 7 7 29 29 7 7 30 30 11 11 31 31 12 12 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">5 7 8 5 9 10 6 16 17 6 16 17 6 16 17 11 12 11 12 11 12 18 19 20 18 19 20 18 19 20 3 9 10 3 9 10 3 9 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 1 14 1 14 1 13 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-59.5964 177.0905 59.9564 -41.3375 78.2471 -164.2693 -55.3339 -178.8773 67.9531 64.0334 -59.51 -172.6796 -174.2048 62.2518 -50.9177 -179.2482 -1.5945 58.4018 -123.9445 -63.1425 114.5112 57.023 177.0798 -62.7583 178.0953 -61.8478 58.314 -58.0107 62.0461 -177.792 -46.7313 -166.5605 70.697 76.3586 -43.4707 -166.2131 -170.2461 69.9246 -52.8178 57.3092 -61.8789 177.4378 179.3867 60.1986 -60.4848 -56.0231 -175.2112 64.1055 -58.9273 -178.3252 60.1634 178.9094 59.5115 -61.9998 57.3567 -62.0412 176.4475 178.3687 -1.0745 0.6626 -178.7806 -178.0738 2.7488 -0.3933 -179.5707 -0.4834 179.9641 178.9712 -0.5813 -0.0406 -179.5832 179.12 -0.4225 -179.8618 0.0316 -0.3021 179.5913 -179.8796 0.2272 -0.3297</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-4.0944"
                                 y3="-1.226902"
                                 z3="-0.016695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.204802"
                                 y3="1.667445"
                                 z3="-1.245034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.129849"
                                 y3="-1.733544"
                                 z3="-0.050738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.909264"
                                 y3="1.328785"
                                 z3="0.129294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.024022"
                                 y3="0.439508"
                                 z3="0.720038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.310458"
                                 y3="-0.913058"
                                 z3="0.021549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.443368"
                                 y3="0.635949"
                                 z3="0.084852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.824785"
                                 y3="2.654309"
                                 z3="0.904465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.354089"
                                 y3="-1.690354"
                                 z3="0.842624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.731266"
                                 y3="-0.774623"
                                 z3="-1.437936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.110905"
                                 y3="0.332179"
                                 z3="1.281018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.026315"
                                 y3="0.300075"
                                 z3="-1.148125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.354899"
                                 y3="-0.303845"
                                 z3="1.259758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.270107"
                                 y3="-0.332898"
                                 z3="-1.19612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.90512"
                                 y3="-0.620929"
                                 z3="0.015024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.785501"
                                 y3="0.248919"
                                 z3="1.784856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.970299"
                                 y3="1.014993"
                                 z3="0.738249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.074901"
                                 y3="3.3118"
                                 z3="0.441495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.53114"
                                 y3="2.512042"
                                 z3="1.94845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.774083"
                                 y3="3.197312"
                                 z3="0.898052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.470547"
                                 y3="-2.70289"
                                 z3="0.432596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.056492"
                                 y3="-1.808925"
                                 z3="1.887665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.336091"
                                 y3="-1.211667"
                                 z3="0.820888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.808333"
                                 y3="-1.763212"
                                 z3="-1.909941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.688029"
                                 y3="-0.263245"
                                 z3="-1.550351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.965445"
                                 y3="-0.221175"
                                 z3="-2.007356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.086034"
                                 y3="2.076765"
                                 z3="-1.321101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.601421"
                                 y3="-1.696743"
                                 z3="0.764177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.6666"
                                 y3="0.594692"
                                 z3="2.240287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.493923"
                                 y3="0.534961"
                                 z3="-2.075729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.876393"
                                 y3="-0.539866"
                                 z3="2.184803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.722721"
                                 y3="-0.598058"
                                 z3="-2.150114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.12560319999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17FO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,12,13,14,5,7,15,6,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:32FOOCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s6;s6;s7;s7;s11;s12;s1s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s3;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.161786 0.000000 5.248869 3.605369 0.000000 5.620454 1.445964 3.075537 0.000000 6.383947 2.457734 2.473014 1.543528 0.000000 6.412657 3.079887 1.439535 2.645905 1.548989 0.000000 4.100068 2.355641 2.847436 1.520398 2.555399 3.160220 0.000000 6.333302 2.395550 4.500970 1.537869 2.525376 3.963947 2.520666 0.000000 7.512204 4.500285 2.397333 3.949837 2.514044 1.538674 4.517365 5.027653 0.000000 6.986716 2.886347 2.325593 3.193779 2.575104 1.525234 3.793006 4.569364 2.535237 0.000000 3.607774 3.677822 3.325923 2.529975 3.186532 3.852610 1.403102 3.046469 4.921280 4.835287 0.000000 3.609008 2.618583 3.160523 2.537028 3.579669 3.738166 1.404589 3.630718 5.206998 3.918977 2.430827 0.000000 2.346749 4.778225 3.988096 3.820758 4.474240 4.865168 2.432605 4.357442 5.889733 5.776527 1.397319 2.815627 0.000000 2.349113 4.009833 3.851417 3.824436 4.765272 4.775027 2.432392 4.786880 6.134390 5.026662 2.814656 1.396416 2.457513 0.000000 1.335139 4.869893 4.186074 4.285320 5.090974 5.223757 2.764931 5.042864 6.403615 5.822677 2.393818 2.393966 1.397372 1.397524 0.000000 6.324308 3.395535 2.780188 2.162126 1.107725 2.176011 2.829781 2.735684 2.666280 3.511196 2.941080 4.063410 4.210010 5.066822 5.088307 0.000000 7.450235 2.734243 3.400619 2.171902 1.107680 2.160192 3.496244 2.705220 2.734427 2.827657 4.173375 4.476878 5.510811 5.746342 6.141648 1.756702 0.000000 6.180034 2.612462 5.177905 2.173932 3.482344 4.798280 2.748813 1.099528 5.994625 5.223733 3.314978 3.579114 4.432423 4.632998 4.952652 3.756596 3.707656 0.000000 6.263954 3.371276 4.730772 2.202817 2.834271 4.313958 2.818224 1.093788 5.181894 5.206758 2.809552 4.111842 4.090567 5.082223 5.036023 2.592665 3.107288 1.765979 0.000000 7.406046 2.693955 5.062468 2.197793 2.774823 4.236874 3.484102 1.093645 5.137000 4.706305 4.083969 4.519187 5.425627 5.762240 6.103576 3.078892 2.493789 1.763171 1.765740 0.000000 7.720675 5.200757 2.579169 4.786080 3.471271 2.172157 5.156307 5.993521 1.098597 2.786331 5.560680 5.633671 6.354167 6.420645 6.719975 3.658027 3.763818 6.907024 6.175228 6.156868 0.000000 7.422977 5.032664 2.734052 4.188995 2.735836 2.200348 4.634281 5.086026 1.093039 3.497881 4.724357 5.507560 5.651786 6.329379 6.360734 2.420890 3.050098 6.099436 5.005183 5.261779 1.757225 0.000000 8.472010 4.728878 3.363343 4.321498 2.842923 2.198022 5.176742 5.223220 1.092676 2.805130 5.680224 5.909126 6.766542 6.962931 7.309824 3.093227 2.613471 6.226029 5.441972 5.099896 1.767394 1.769775 0.000000 7.177725 3.844843 2.504960 4.162378 3.519078 2.168247 4.506521 5.600878 2.807093 1.098197 5.471134 4.420638 6.231830 5.324086 6.136273 4.329709 3.841558 6.225484 6.192785 5.793211 2.609406 3.805980 3.177369 0.000000 7.990428 3.160253 3.309819 3.616255 2.901284 2.188796 4.533308 4.768271 2.806151 1.090660 5.603655 4.764888 6.664483 5.969063 6.785864 3.873697 2.717852 5.459221 5.468983 4.651163 3.151388 3.822031 2.634817 1.775689 0.000000 6.457239 2.174074 2.610332 2.843091 2.806886 2.171219 3.303691 4.248319 3.494167 1.103189 4.536908 3.156043 5.417217 4.313987 5.288878 3.825473 3.174301 4.696056 5.017580 4.490442 3.791782 4.345402 3.820995 1.760065 1.782672 0.000000 7.128356 0.974628 4.128749 2.011941 2.617385 3.285136 3.232728 2.622489 4.525578 2.925814 4.476050 3.587933 5.661274 4.979765 5.828756 3.616395 2.479961 2.945626 3.646522 2.505510 5.276119 5.131915 4.523788 3.951439 2.845099 2.401253 0.000000 4.783435 3.964689 0.971945 3.106713 2.566965 2.021501 2.644715 4.359040 2.753793 3.199351 2.704757 3.208381 3.305389 3.734770 3.743586 2.495883 3.600801 5.046469 4.372792 5.034365 3.058457 2.702255 3.766467 3.467821 4.115714 3.423340 4.559805 0.000000 4.490210 4.098830 3.727829 2.734690 3.094299 4.007366 2.167357 2.872398 4.831236 5.191324 1.089274 3.420165 2.149223 3.903915 3.382381 2.517891 3.957247 3.341879 2.279469 3.812107 5.590866 4.445574 5.504956 5.904173 5.836762 5.063178 4.738884 3.006236 0.000000 4.506353 2.204142 3.447222 2.731523 3.763704 3.789444 2.163531 3.887439 5.317519 3.538875 3.418997 1.095017 3.910537 2.163728 3.394289 4.492406 4.488846 3.790885 4.599306 4.590788 5.700210 5.814442 5.896621 4.026659 4.289741 2.573890 3.098839 3.774301 4.319882 0.000000 2.608094 5.769936 4.740515 4.695548 5.207569 5.632261 3.422272 5.053785 6.476417 6.680209 2.166619 3.903421 1.087828 3.441084 2.171483 4.745039 6.220443 5.156025 4.580533 6.103209 6.930552 6.074366 7.370991 7.111935 7.557746 6.412422 6.615422 3.930869 2.484650 4.998355 0.000000 2.613125 4.623539 4.531998 4.701036 5.643216 5.490741 3.422469 5.700276 6.861283 5.503122 3.903327 2.165276 3.442249 1.088703 2.172928 6.043627 6.584455 5.461695 6.087574 6.627020 7.032587 7.153262 7.683111 5.657546 6.447444 4.705457 5.564716 4.555230 4.992585 2.501361 4.338030 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9449645 0.3968743 0.3538989</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.95596 -9.91065 -9.91013 -9.90932 -9.90533 -9.90437 -9.90008 -9.89038 -9.87723 -9.86644 -1.13129 -0.95026 -0.93041 -0.79113 -0.73602 -0.70715 -0.68860 -0.66459 -0.62977 -0.62039 -0.58080 -0.56282 -0.52726 -0.51912 -0.48799 -0.46866 -0.44846 -0.43085 -0.41690 -0.41531 -0.40412 -0.39907 -0.39020 -0.38272 -0.37853 -0.36356 -0.35598 -0.34871 -0.33890 -0.33047 -0.32670 -0.31694 -0.31269 -0.30596 -0.30144 -0.29760 -0.27605 -0.26030 -0.23438 -0.22258 -0.22035 -0.19460</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.04144 -0.02916 0.03258 0.06291 0.07638 0.09129 0.09522 0.10066 0.10749 0.11709 0.12469 0.12736 0.13228 0.13573 0.14298 0.15358 0.15965 0.16378 0.17036 0.17840 0.18603 0.19130 0.20011 0.20467 0.20903 0.21984 0.22270 0.23209 0.24068 0.24588 0.25363 0.26889 0.27651 0.28017 0.30028 0.30138 0.30406 0.31828 0.32096 0.32917 0.34864 0.35655 0.36084 0.36451 0.37251 0.37973 0.39106 0.40119 0.40416 0.41243 0.41824 0.42600 0.43145 0.44135 0.45660 0.46911 0.47308 0.48173 0.49896 0.51372 0.52058 0.54300 0.55275 0.59496 0.59784 0.63542 0.65932 0.66315 0.67379 0.68635 0.72726 0.75453 0.76822 0.81464 0.84612 0.85102 0.87966 0.88901 0.90086 0.90445 0.91607 0.93537 0.94952 0.96619 0.97844 0.99553 1.00359 1.02756 1.03669 1.04766 1.06460 1.08957 1.10082 1.11310 1.11535 1.14193 1.15503 1.16855 1.17649 1.20536 1.24339 1.25276 1.26476 1.27995 1.29592 1.33339 1.37450 1.41062 1.49575 1.70370 1.84933 1.95983 22.30843 22.48495 22.53025 22.57312 22.60650 22.63509 22.65208 22.66645 22.67147 22.68205 22.70444 22.79415 41.52759 41.59027 53.00467</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="184">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-24.27406 -18.76127 -18.74097 -9.98141 -9.97031 -9.95596 -9.91065 -9.91013 -9.90932 -9.90533 -9.90437 -9.90008 -9.89038 -9.87723 -9.86644 -1.13129 -0.95026 -0.93041 -0.79113 -0.73602 -0.70715 -0.68860 -0.66459 -0.62977 -0.62039 -0.58080 -0.56282 -0.52726 -0.51912 -0.48799 -0.46866 -0.44846 -0.43085 -0.41690 -0.41531 -0.40412 -0.39907 -0.39020 -0.38272 -0.37853 -0.36356 -0.35598 -0.34871 -0.33890 -0.33047 -0.32670 -0.31694 -0.31269 -0.30596 -0.30144 -0.29760 -0.27605 -0.26030 -0.23438 -0.22258 -0.22035 -0.19460 -0.04144 -0.02916 0.03258 0.06291 0.07638 0.09129 0.09522 0.10066 0.10749 0.11709 0.12469 0.12736 0.13228 0.13573 0.14298 0.15358 0.15965 0.16378 0.17036 0.17840 0.18603 0.19130 0.20011 0.20467 0.20903 0.21984 0.22270 0.23209 0.24068 0.24588 0.25363 0.26889 0.27651 0.28017 0.30028 0.30138 0.30406 0.31828 0.32096 0.32917 0.34864 0.35655 0.36084 0.36451 0.37251 0.37973 0.39106 0.40119 0.40416 0.41243 0.41824 0.42600 0.43145 0.44135 0.45660 0.46911 0.47308 0.48173 0.49896 0.51372 0.52058 0.54300 0.55275 0.59496 0.59784 0.63542 0.65932 0.66315 0.67379 0.68635 0.72726 0.75453 0.76822 0.81464 0.84612 0.85102 0.87966 0.88901 0.90086 0.90445 0.91607 0.93537 0.94952 0.96619 0.97844 0.99553 1.00359 1.02756 1.03669 1.04766 1.06460 1.08957 1.10082 1.11310 1.11535 1.14193 1.15503 1.16855 1.17649 1.20536 1.24339 1.25276 1.26476 1.27995 1.29592 1.33339 1.37450 1.41062 1.49575 1.70370 1.84933 1.95983 22.30843 22.48495 22.53025 22.57312 22.60650 22.63509 22.65208 22.66645 22.67147 22.68205 22.70444 22.79415 41.52759 41.59027 53.00467</array>
                     <matrix cols="184"
                             dataType="xsd:double"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.8942 -3.6479 5.5421 3.4922 0.0377 -1.0548</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.2527 12.1696 -5.4249 -3.2581 21.8291 -8.7094 -28.2169 -5.2422 0.8379 -3.9826</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2863.5375 -995.6463 -595.2778 -17.9517 -11.8041 18.4401 -31.1024 10.2643 -20.4788 -617.0574 -525.5412 -273.8463 -19.1482 -6.6616 12.0714</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-4.325612"
                                 y3="-1.150637"
                                 z3="0.2211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.14624"
                                 y3="1.609808"
                                 z3="-1.408864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.21511"
                                 y3="-1.761144"
                                 z3="-0.366377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.878928"
                                 y3="1.302664"
                                 z3="0.015517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.012511"
                                 y3="0.421433"
                                 z3="0.63112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.402561"
                                 y3="-0.9387"
                                 z3="-0.033046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.498554"
                                 y3="0.620307"
                                 z3="0.055083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.809463"
                                 y3="2.649623"
                                 z3="0.788237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.287399"
                                 y3="-1.728753"
                                 z3="0.965147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.131086"
                                 y3="-0.774922"
                                 z3="-1.380875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.053675"
                                 y3="0.212243"
                                 z3="1.296682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.255525"
                                 y3="0.431622"
                                 z3="-1.126877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.332478"
                                 y3="-0.385973"
                                 z3="1.363926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.536876"
                                 y3="-0.158753"
                                 z3="-1.080901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.046067"
                                 y3="-0.5570"
                                 z3="0.166028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.730652"
                                 y3="0.219298"
                                 z3="1.685263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.933118"
                                 y3="1.040152"
                                 z3="0.681582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.034011"
                                 y3="3.292158"
                                 z3="0.337847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.560412"
                                 y3="2.500347"
                                 z3="1.853836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.781831"
                                 y3="3.177768"
                                 z3="0.738894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.565586"
                                 y3="-2.699277"
                                 z3="0.519602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.742003"
                                 y3="-1.927057"
                                 z3="1.907676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.214223"
                                 y3="-1.177801"
                                 z3="1.213835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.390194"
                                 y3="-1.772307"
                                 z3="-1.776767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.064836"
                                 y3="-0.195037"
                                 z3="-1.25786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.47484"
                                 y3="-0.269582"
                                 z3="-2.105558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.008342"
                                 y3="2.094097"
                                 z3="-1.463443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.554873"
                                 y3="-1.711187"
                                 z3="0.372192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.4994"
                                 y3="0.363857"
                                 z3="2.230454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.820784"
                                 y3="0.7407"
                                 z3="-2.079184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.769424"
                                 y3="-0.704577"
                                 z3="2.314759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.127723"
                                 y3="-0.315569"
                                 z3="-1.988127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.12560319999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17FO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,12,13,14,5,7,15,6,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:32FOOCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s6;s6;s7;s7;s11;s12;s1s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s3;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.341767 0.000000 5.605127 3.529141 0.000000 5.757446 1.481436 3.105766 0.000000 6.543037 2.514795 2.528733 1.562225 0.000000 6.736306 3.156915 1.482419 2.710633 1.563079 0.000000 4.220211 2.414042 2.964048 1.537736 2.583954 3.294653 0.000000 6.413472 2.453953 4.577395 1.554419 2.537092 4.011050 2.523202 0.000000 7.671099 4.622389 2.463410 3.986480 2.521947 1.550326 4.547499 5.034048 0.000000 7.636087 3.102794 2.381765 3.367268 2.594340 1.540849 4.145229 4.671454 2.537332 0.000000 3.704037 3.756700 3.436191 2.562295 3.144556 3.877940 1.419945 3.109762 4.766792 5.065178 0.000000 3.707563 2.690003 3.389781 2.572871 3.710891 4.056580 1.416205 3.584880 5.448114 4.556601 2.441825 0.000000 2.421435 4.875755 4.179763 3.870766 4.479714 4.967659 2.467579 4.406592 5.791813 6.126642 1.413408 2.834147 0.000000 2.424586 4.098867 4.141932 3.873705 4.895361 5.109243 2.460112 4.751698 6.369725 5.709241 2.826734 1.411565 2.463856 0.000000 1.411621 4.975016 4.459938 4.345871 5.173283 5.465609 2.808591 5.053186 6.490331 6.371626 2.416556 2.419715 1.404784 1.404532 0.000000 6.379563 3.442190 2.897785 2.164987 1.109739 2.178303 2.790637 2.749495 2.595560 3.514384 2.811320 4.107367 4.120514 5.099645 5.072254 0.000000 7.596101 2.808452 3.449207 2.175374 1.110349 2.169801 3.513565 2.666773 2.805844 2.754526 4.118045 4.602777 5.497811 5.870652 6.210261 1.768361 0.000000 6.225622 2.668025 5.237059 2.185376 3.498790 4.862895 2.739045 1.103190 6.015612 5.393238 3.404159 3.462800 4.492410 4.531125 4.932790 3.759865 3.687073 0.000000 6.314170 3.432414 4.849565 2.217050 2.815228 4.333691 2.809176 1.104451 5.109942 5.272486 2.855016 4.057326 4.115782 5.027592 5.020235 2.569253 3.022595 1.789493 0.000000 7.503603 2.734106 5.092705 2.203298 2.768070 4.233970 3.494046 1.107642 5.137303 4.683766 4.140719 4.499772 5.478910 5.752847 6.130682 3.106570 2.428610 1.796886 1.787137 0.000000 8.047260 5.304755 2.681379 4.846418 3.487594 2.181210 5.268079 6.023214 1.103547 2.739297 5.515286 5.979676 6.391511 6.801170 6.959047 3.639207 3.795996 6.957180 6.152019 6.145692 0.000000 7.307431 5.104440 2.744129 4.181198 2.770769 2.204194 4.519112 5.092529 1.106861 3.506191 4.399669 5.545458 5.331131 6.318627 6.197754 2.383095 3.216234 6.085868 4.936005 5.324211 1.789235 0.000000 8.597385 4.905286 3.439773 4.325837 2.782919 2.212238 5.175535 5.140301 1.106524 2.840426 5.448838 6.163385 6.596121 7.202889 7.361732 2.888296 2.616073 6.182399 5.223859 5.011295 1.793761 1.791712 0.000000 7.994473 4.075461 2.592357 4.355937 3.536725 2.170457 4.919617 5.726506 2.744186 1.103922 5.756083 5.182891 6.673443 6.182066 6.832048 4.325069 3.763286 6.433068 6.280486 5.780884 2.482608 3.744224 3.158506 0.000000 8.573220 3.434890 3.371702 3.743609 2.856626 2.194621 4.818001 4.782892 2.810419 1.106024 5.735043 5.358740 6.916346 6.604183 7.261089 3.779161 2.562794 5.563664 5.406360 4.535962 3.111243 3.843227 2.664098 1.792257 0.000000 7.241253 2.404717 2.614656 3.085101 2.860184 2.179048 3.781711 4.435006 3.495520 1.100542 4.925221 3.919837 5.929685 5.116591 5.976883 3.893988 3.113450 4.961236 5.197531 4.522763 3.739600 4.350247 3.855993 1.790017 1.803396 0.000000 7.313341 0.990320 4.086032 2.022193 2.680488 3.376285 3.280625 2.610743 4.706190 3.081987 4.531623 3.678304 5.743472 5.087305 5.935532 3.675096 2.562644 2.928819 3.642235 2.464942 5.416079 5.298338 4.768548 4.117860 3.084083 2.493373 0.000000 4.914894 3.814562 0.991914 3.052135 2.596117 2.043259 2.578010 4.388003 2.796176 3.253722 2.672395 3.180626 3.328141 3.752392 3.787008 2.614074 3.649881 5.030501 4.464562 5.053887 3.172135 2.681015 3.792585 3.558202 4.156395 3.450180 4.467921 0.000000 4.579421 4.183917 3.768117 2.772561 2.978403 3.904032 2.190435 3.002971 4.507756 5.245850 1.096421 3.442091 2.161780 3.922946 3.405194 2.300274 3.826036 3.527241 2.414463 3.917507 5.369722 3.982357 5.062456 5.979126 5.771737 5.296069 4.788254 2.978328 0.000000 4.599161 2.252524 3.652095 2.755467 3.933858 4.170974 2.161810 3.811010 5.678321 4.289758 3.424905 1.091521 3.925509 2.179577 3.417147 4.577417 4.669399 3.616995 4.524677 4.544719 6.150397 5.975403 6.314738 4.913145 5.041772 3.447101 3.196056 3.730072 4.338004 0.000000 2.646526 5.878280 4.917452 4.756680 5.193212 5.684755 3.466743 5.137058 6.289316 6.962664 2.195640 3.927811 1.093853 3.447102 2.171487 4.636863 6.183068 5.267003 4.644545 6.186265 6.879955 5.660035 7.085711 7.471381 7.728541 6.872462 6.703315 3.979672 2.510313 5.019240 0.000000 2.648200 4.723281 4.855919 4.763036 5.815980 5.898701 3.458771 5.657030 7.202271 6.304954 3.920488 2.192070 3.445813 1.093960 2.169180 6.114219 6.760112 5.331267 6.024317 6.613906 7.534663 7.226884 8.056064 6.682065 7.230540 5.603982 5.697450 4.591337 5.016585 2.538890 4.335266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9444470 0.3666552 0.3305509</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= 180 180 180 181 181 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 7750 NPrTT= 39147 LenC2= 7258 LenP2D= 24342.</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= 184 RedAO= T EigKep= 6.61D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-716.483326633312</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.559281732412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075955099100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.806608216492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247326484080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.834055283178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027447066685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.845106744291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011051461114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.846698556856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001591812565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.846748188198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049631341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.846753032055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004843858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.846971435404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218403348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.846971945676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000510272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.846971887715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.846972149707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.846972159684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.846972160061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.846972160063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.846972160097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-716.846972160</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.141296423327e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.814185191391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.314491848058e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122390 IEndB=      122390 NGot=   939524096 MDV=   794552997</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552997 LenY=   794518700</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=  17020 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">1.29081576e+00 8.78136494e-01 8.42344626e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054124907 -0.027559783 -0.001249929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006995801 0.003985840 -0.021449005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014760984 -0.016621280 -0.016269220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001593562 0.006012593 0.005796447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005090315 -0.001085985 0.003970539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010051598 0.001550246 0.006021010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006150062 0.003644614 -0.000333513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007819016 0.003685459 0.003432180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005852311 -0.002694770 -0.004154122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004653967 -0.000205701 -0.012045631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003383099 0.002544943 0.004391817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003340589 0.003168010 -0.009521636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000691542 -0.001025068 0.003690836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000950678 0.000757174 -0.002035459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033441709 0.016997166 0.000587615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001250239 -0.001638066 0.001095704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000909545 0.002412670 -0.000700456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002865543 -0.000028733 -0.002351940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001047942 -0.001200721 0.007344682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009372024 0.001499476 -0.000354365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511775 -0.002614207 -0.003665794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004025597 0.001282147 0.008579512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008036141 0.004776794 0.000683010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002627437 -0.005622933 0.002354247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008863407 0.004631441 0.000303807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002381806 -0.001099690 0.002467591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011566546 0.005467638 0.000969607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007876625 0.001438132 0.014362892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001571004 0.001246635 0.004290390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000830342 0.000185452 0.003362291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004124999 -0.001937225 0.002006814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003602555 -0.001952267 -0.001579920</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054124907</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009249703</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860110471227</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860130493837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020022610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860130087708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000406129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860130738318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000650610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860130763626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860130770363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860130770520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860130770536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-716.860130771</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.132865665041e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.769434554156e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.292572394464e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122390 IEndB=      122390 NGot=   939524096 MDV=   794552997</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552997 LenY=   794518700</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-24.268713 -18.767315 -18.745132 -9.987492 -9.978632 -9.960840 -9.922591 -9.920747 -9.919927 -9.915313 -9.909878 -9.909480 -9.899388 -9.884839 -9.874655 -1.096234 -0.938925 -0.914808 -0.792157 -0.736425 -0.707961 -0.689664 -0.667362 -0.628208 -0.618382 -0.578149 -0.563697 -0.525078 -0.510840 -0.481312 -0.462683 -0.444428 -0.423749 -0.417078 -0.409148 -0.397950 -0.391154 -0.387951 -0.385196 -0.380796 -0.368044 -0.356896 -0.351702 -0.336862 -0.330674 -0.326907 -0.319085 -0.313163 -0.304646 -0.303689 -0.301329 -0.282183 -0.263338 -0.238401 -0.228079 -0.223536 -0.201376 -0.050272 -0.038841 0.023910 0.051445 0.055860 0.080354 0.086039 0.089193 0.097975 0.111346 0.113082 0.118985 0.126492 0.129821 0.141167 0.147676 0.148984 0.155335 0.167438 0.170428 0.175200 0.181919 0.186752 0.193673 0.202528 0.206631 0.218561 0.222000 0.230276 0.231130 0.248064 0.263845 0.266901 0.270179 0.289186 0.296947 0.302094 0.308647 0.316755 0.322185 0.336169 0.341857 0.350675 0.358865 0.363302 0.370325 0.377729 0.392282 0.394843 0.403737 0.408754 0.411178 0.413354 0.436853 0.443648 0.454418 0.461213 0.468931 0.494711 0.510830 0.511155 0.528324 0.538772 0.570598 0.582286 0.614066 0.640895 0.649715 0.663045 0.670980 0.713746 0.752579 0.760079 0.794780 0.821220 0.847121 0.865684 0.887185 0.897419 0.902757 0.914049 0.923917 0.931321 0.957707 0.963482 0.981948 0.988330 1.026880 1.032358 1.035567 1.051958 1.072838 1.089869 1.092621 1.103491 1.128042 1.147164 1.154368 1.164007 1.184727 1.225926 1.236229 1.259117 1.270356 1.288145 1.323719 1.375041 1.398273 1.480101 1.707945 1.800482 1.938802 22.298874 22.482518 22.517006 22.565570 22.592256 22.624861 22.638542 22.642405 22.666593 22.677463 22.688821 22.771178 41.521866 41.568498 52.995900</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">37.167993 29.117598 29.117871 15.957636 15.961043 15.962552 15.954335 15.954596 15.954578 15.954390 15.955970 15.954493 15.955437 15.955701 15.955512 3.673169 2.473714 2.496548 1.561889 1.613232 1.573807 1.620139 1.694592 1.381892 1.347035 1.620033 1.561307 1.621532 1.574579 1.817482 1.483069 1.681630 1.514257 1.342147 1.126328 1.352037 1.366715 1.743679 1.315777 1.563738 1.380299 1.080823 1.076181 2.109538 1.267260 1.264203 1.635709 1.537612 1.884058 1.349541 1.768362 2.004553 1.946885 1.240071 2.084730 1.897134 2.116293 1.402201 1.651976 1.408379 2.130034 1.689198 1.712053 1.701114 1.439595 1.410654 1.518937 1.321126 1.529718 1.217839 1.132708 1.323563 1.270382 1.190244 1.369394 1.437178 1.052117 1.211897 1.250588 1.081627 1.300242 1.426968 1.371652 1.339255 1.296708 1.527705 1.356918 1.449761 1.487022 1.732238 1.516921 1.490315 1.477520 1.385786 1.648054 1.712938 1.287268 1.555179 1.964054 1.520271 1.580293 1.855870 2.031155 1.755639 2.144475 2.295667 2.135800 2.196020 2.156132 1.774523 2.303704 1.970029 2.086636 2.022460 1.851613 2.015226 1.918380 1.909084 1.969260 1.966224 2.246988 1.952797 3.177560 2.583238 2.360948 1.922461 2.369236 2.347751 2.418381 2.528455 2.433365 2.890966 2.909557 2.896109 3.071712 3.224254 3.006708 2.931627 3.093779 2.969120 2.996561 3.090909 2.897413 2.995119 2.848633 2.909284 2.880076 2.951917 2.690723 2.796114 2.648955 2.909913 2.968281 2.637256 2.676331 2.644521 2.796127 2.619459 2.794484 2.959852 2.803266 2.765747 3.066541 2.806227 3.025591 2.983572 5.029640 5.110665 6.400607 57.406515 57.415926 57.410870 57.408330 57.403918 57.399612 57.392364 57.380155 57.389999 57.393750 57.396579 57.383956 105.847377 105.845968 135.434751</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.132865665041D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2269.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T21:16:53.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.175020 -0.474971 -0.440930 0.185023 -0.546352 0.358293 0.407612 -0.754800 -0.748464 -0.775959 -0.410483 -0.298909 -0.425047 -0.401752 0.331177 0.210604 0.209879 0.255467 0.214401 0.207567 0.244238 0.207482 0.206669 0.233997 0.189585 0.277695 0.344383 0.340747 0.239302 0.279962 0.254667 0.253936</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="52">-9.96084 -9.92259 -9.92075 -9.91993 -9.91531 -9.90988 -9.90948 -9.89939 -9.88484 -9.87465 -1.09623 -0.93892 -0.91481 -0.79216 -0.73643 -0.70796 -0.68966 -0.66736 -0.62821 -0.61838 -0.57815 -0.56370 -0.52508 -0.51084 -0.48131 -0.46268 -0.44443 -0.42375 -0.41708 -0.40915 -0.39795 -0.39115 -0.38795 -0.38520 -0.38080 -0.36804 -0.35690 -0.35170 -0.33686 -0.33067 -0.32691 -0.31909 -0.31316 -0.30465 -0.30369 -0.30133 -0.28218 -0.26334 -0.23840 -0.22808 -0.22354 -0.20138</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.05027 -0.03884 0.02391 0.05145 0.05586 0.08035 0.08604 0.08919 0.09798 0.11135 0.11308 0.11899 0.12649 0.12982 0.14117 0.14768 0.14898 0.15533 0.16744 0.17043 0.17520 0.18192 0.18675 0.19367 0.20253 0.20663 0.21856 0.22200 0.23028 0.23113 0.24806 0.26385 0.26690 0.27018 0.28919 0.29695 0.30209 0.30865 0.31675 0.32219 0.33617 0.34186 0.35067 0.35886 0.36330 0.37032 0.37773 0.39228 0.39484 0.40374 0.40875 0.41118 0.41335 0.43685 0.44365 0.45442 0.46121 0.46893 0.49471 0.51083 0.51115 0.52832 0.53877 0.57060 0.58229 0.61407 0.64090 0.64971 0.66305 0.67098 0.71375 0.75258 0.76008 0.79478 0.82122 0.84712 0.86568 0.88718 0.89742 0.90276 0.91405 0.92392 0.93132 0.95771 0.96348 0.98195 0.98833 1.02688 1.03236 1.03557 1.05196 1.07284 1.08987 1.09262 1.10349 1.12804 1.14716 1.15437 1.16401 1.18473 1.22593 1.23623 1.25912 1.27036 1.28814 1.32372 1.37504 1.39827 1.48010 1.70795 1.80048 1.93880 22.29887 22.48252 22.51701 22.56557 22.59226 22.62486 22.63854 22.64241 22.66659 22.67746 22.68882 22.77118 41.52187 41.56850 52.99590</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="184">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.13098 0.86133 1.02537 0.91688 1.14792 1.34270 1.42593 0.37661 0.48125 0.50010 1.13235 0.85943 0.94215 0.93637 1.12036 1.27122 1.04593 0.34553 0.47171 0.35134 1.13237 0.85942 0.94531 0.93047 1.03397 1.24270 1.15553 0.27198 0.48089 0.39735 1.17451 0.81384 0.73901 0.54503 0.88854 0.88575 0.71700 0.10792 0.00271 -0.01707 1.17433 0.81408 0.72249 0.66412 0.88284 0.87801 0.89369 0.19108 0.08422 0.19172 1.17455 0.81397 0.74486 0.46580 0.76414 0.81719 0.89360 -0.03245 0.00230 0.03086 1.17439 0.81390 0.75134 0.44684 0.87348 0.79436 0.91832 -0.09209 0.16090 -0.24444 1.17427 0.81422 0.72657 0.70165 0.92509 0.86869 0.91236 0.21786 0.15967 0.21974 1.17427 0.81424 0.72748 0.69252 0.89991 0.90933 0.89527 0.19572 0.21760 0.19274 1.17423 0.81426 0.72567 0.69790 0.90964 0.92972 0.87704 0.20485 0.24669 0.16000 1.17436 0.81404 0.74708 0.54604 0.89223 0.80082 0.92847 0.11829 0.23132 0.15108 1.17439 0.81402 0.75380 0.56516 0.88340 0.77512 0.95111 0.05053 0.18510 0.18868 1.17434 0.81413 0.74843 0.54767 0.89432 0.81331 0.92493 0.11397 0.23258 0.12877 1.17435 0.81412 0.74955 0.55189 0.90636 0.80377 0.92044 0.11930 0.22152 0.10201 1.17454 0.81399 0.78099 0.33137 0.70158 0.80976 0.97145 0.04157 0.16039 -0.10262 0.51352 0.28338 0.51172 0.28628 0.50757 0.23914 0.51079 0.27222 0.51059 0.28886 0.50882 0.25267 0.51120 0.28414 0.50980 0.28754 0.50966 0.26079 0.51070 0.30609 0.50712 0.22658 0.48859 0.16732 0.48694 0.17215 0.51697 0.24555 0.50992 0.19677 0.51010 0.23567 0.50970 0.23708</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.209071 -0.476382 -0.449987 0.142752 -0.496575 0.325178 0.403008 -0.720122 -0.719065 -0.739991 -0.403729 -0.341294 -0.392450 -0.363306 0.316986 0.203095 0.201995 0.253292 0.216993 0.200550 0.238511 0.204662 0.202657 0.229558 0.183211 0.266297 0.344085 0.340908 0.237486 0.293309 0.254225 0.253216</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">1.35115679e+00 1.03298286e+00 9.04249306e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4343 2.6256 2.2984</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8960</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.0393 -92.5731 -85.5467</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2091 1.8120 -2.4154</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.6529 -2.1867 4.8396 3.2091 1.8120 -2.4154</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.4401 13.9129 -2.4599 -0.3365 22.8466 -14.5405 -28.2723 -2.3719 0.3617 -3.7816</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3173.8404 -989.0251 -605.7823 -16.7892 60.2996 43.8285 -5.2130 46.2026 3.1802 -656.9248 -564.0208 -276.9346 -5.8408 3.7930 23.1580</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">-716.8601308</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.957E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.555E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.9724018,-1.6257569,3.5981587,2.3858999,1.3471856,-1.7958004</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17F1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3511568 1.0329829 0.9042493</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="-4.32561194"
                        y3="-1.15063724"
                        z3="0.22109988">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000047092 -0.000036139 0.000009808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000031555 0.000045474 -0.000031806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000076095 -0.000043768 -0.000021732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000090151 0.000001096 0.000078604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000038448 -0.000096564 -0.000025547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000085783 0.000162490 0.000047437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000016666 0.000030490 -0.000006566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007271 -0.000035273 -0.000049247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010156 -0.000023290 -0.000009461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014143 -0.000018853 0.000010989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000024524 0.000013718 -0.000016146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016994 -0.000026629 0.000022054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000044986 -0.000040170 0.000023439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000056817 -0.000028919 -0.000025271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000128273 0.000061469 -0.000003061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007312 0.000019443 -0.000001020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006238 0.000012776 0.000004969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008275 0.000001323 0.000007275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006210 0.000016086 -0.000002734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018131 0.000003691 0.000003490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007387 0.000013924 0.000016983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007127 0.000007060 -0.000013105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005565 0.000005901 -0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004510 0.000006176 0.000000850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009453 -0.000004543 -0.000009603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009094 -0.000005126 0.000000223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000021248 -0.000021721 -0.000002310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000033135 -0.000015463 -0.000002426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002960 -0.000005385 -0.000009272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003778 0.000000218 0.000000953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006483 0.000001624 -0.000012065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009800 -0.000001117 0.000014468</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.14624037"
                        y3="1.60980769"
                        z3="-1.40886402"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.21510962"
                        y3="-1.76114408"
                        z3="-0.36637706"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.87892781"
                        y3="1.30266418"
                        z3="0.01551671"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.0125113"
                        y3="0.42143334"
                        z3="0.63111952"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.40256148"
                        y3="-0.93869992"
                        z3="-0.03304556"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.49855399"
                        y3="0.62030721"
                        z3="0.05508294"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80946343"
                        y3="2.64962282"
                        z3="0.78823671"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.28739899"
                        y3="-1.72875342"
                        z3="0.96514737"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.13108577"
                        y3="-0.77492197"
                        z3="-1.38087545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.05367492"
                        y3="0.21224333"
                        z3="1.2966818"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2555246"
                        y3="0.43162163"
                        z3="-1.12687715"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.33247793"
                        y3="-0.38597303"
                        z3="1.36392562"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.53687588"
                        y3="-0.15875293"
                        z3="-1.08090128"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.04606747"
                        y3="-0.55699966"
                        z3="0.16602812"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.73065183"
                        y3="0.21929796"
                        z3="1.68526286"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.93311774"
                        y3="1.04015187"
                        z3="0.68158217"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.03401072"
                        y3="3.29215775"
                        z3="0.33784725"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.56041204"
                        y3="2.50034665"
                        z3="1.85383569"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.7818309"
                        y3="3.1777679"
                        z3="0.73889366"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.56558616"
                        y3="-2.69927717"
                        z3="0.51960175"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.74200251"
                        y3="-1.92705748"
                        z3="1.9076759"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.21422257"
                        y3="-1.17780117"
                        z3="1.21383502"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.39019363"
                        y3="-1.77230714"
                        z3="-1.77676669"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.0648359"
                        y3="-0.19503744"
                        z3="-1.25785966"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4748399"
                        y3="-0.26958165"
                        z3="-2.10555759"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.00834153"
                        y3="2.09409688"
                        z3="-1.46344319"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.55487341"
                        y3="-1.71118721"
                        z3="0.37219246"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.49939979"
                        y3="0.36385731"
                        z3="2.230454"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.82078417"
                        y3="0.74070044"
                        z3="-2.07918435"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.76942431"
                        y3="-0.70457666"
                        z3="2.31475936"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.1277226"
                        y3="-0.31556877"
                        z3="-1.98812683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.12560319999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17FO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,12,13,14,5,7,15,6,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:32FOOCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s6;s6;s7;s7;s11;s12;s1s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s3;s11;s12;s13;s14;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210402</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17FO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.32561"
                        y3="-1.15064"
                        z3="0.2211"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.14624"
                        y3="1.60981"
                        z3="-1.40886"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.21511"
                        y3="-1.76114"
                        z3="-0.36638"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.87893"
                        y3="1.30266"
                        z3="0.01552"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.01251"
                        y3="0.42143"
                        z3="0.63112"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.40256"
                        y3="-0.9387"
                        z3="-0.03305"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.49855"
                        y3="0.62031"
                        z3="0.05508"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80946"
                        y3="2.64962"
                        z3="0.78824"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.2874"
                        y3="-1.72875"
                        z3="0.96515"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.13109"
                        y3="-0.77492"
                        z3="-1.38088"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.05367"
                        y3="0.21224"
                        z3="1.29668"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.25553"
                        y3="0.43162"
                        z3="-1.12688"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.33248"
                        y3="-0.38597"
                        z3="1.36393"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.53688"
                        y3="-0.15875"
                        z3="-1.0809"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.04607"
                        y3="-0.5570"
                        z3="0.16603"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.73065"
                        y3="0.2193"
                        z3="1.68526"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.93312"
                        y3="1.04015"
                        z3="0.68158"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.03401"
                        y3="3.29216"
                        z3="0.33785"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.56041"
                        y3="2.50035"
                        z3="1.85384"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.78183"
                        y3="3.17777"
                        z3="0.73889"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.56559"
                        y3="-2.69928"
                        z3="0.5196"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.7420"
                        y3="-1.92706"
                        z3="1.90768"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.21422"
                        y3="-1.1778"
                        z3="1.21383"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.39019"
                        y3="-1.77231"
                        z3="-1.77677"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.06484"
                        y3="-0.19504"
                        z3="-1.25786"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.47484"
                        y3="-0.26958"
                        z3="-2.10556"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.00834"
                        y3="2.0941"
                        z3="-1.46344"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.55487"
                        y3="-1.71119"
                        z3="0.37219"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.4994"
                        y3="0.36386"
                        z3="2.23045"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.82078"
                        y3="0.7407"
                        z3="-2.07918"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.76942"
                        y3="-0.70458"
                        z3="2.31476"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.12772"
                        y3="-0.31557"
                        z3="-1.98813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 17 F 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.12560319999994</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/C12H17FO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,12,13,14,5,7,15,6,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:32FOOCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s6;s6;s7;s7;s11;s12;s1s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s3;s11;s12;s13;s14;/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-4880.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=000210402-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210402</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000350 0.000081 0.035368 0.009626</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.612173e-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">1046.7154644030</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-4.325612"
                                 y3="-1.150637"
                                 z3="0.2211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.14624"
                                 y3="1.609808"
                                 z3="-1.408864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.21511"
                                 y3="-1.761144"
                                 z3="-0.366377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.878928"
                                 y3="1.302664"
                                 z3="0.015517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.012511"
                                 y3="0.421433"
                                 z3="0.63112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.402561"
                                 y3="-0.9387"
                                 z3="-0.033046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.498554"
                                 y3="0.620307"
                                 z3="0.055083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.809463"
                                 y3="2.649623"
                                 z3="0.788237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.287399"
                                 y3="-1.728753"
                                 z3="0.965147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.131086"
                                 y3="-0.774922"
                                 z3="-1.380875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.053675"
                                 y3="0.212243"
                                 z3="1.296682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.255525"
                                 y3="0.431622"
                                 z3="-1.126877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.332478"
                                 y3="-0.385973"
                                 z3="1.363926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.536876"
                                 y3="-0.158753"
                                 z3="-1.080901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.046067"
                                 y3="-0.5570"
                                 z3="0.166028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.730652"
                                 y3="0.219298"
                                 z3="1.685263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.933118"
                                 y3="1.040152"
                                 z3="0.681582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.034011"
                                 y3="3.292158"
                                 z3="0.337847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.560412"
                                 y3="2.500347"
                                 z3="1.853836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.781831"
                                 y3="3.177768"
                                 z3="0.738894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.565586"
                                 y3="-2.699277"
                                 z3="0.519602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.742003"
                                 y3="-1.927057"
                                 z3="1.907676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.214223"
                                 y3="-1.177801"
                                 z3="1.213835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.390194"
                                 y3="-1.772307"
                                 z3="-1.776767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.064836"
                                 y3="-0.195037"
                                 z3="-1.25786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.47484"
                                 y3="-0.269582"
                                 z3="-2.105558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.008342"
                                 y3="2.094097"
                                 z3="-1.463443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.554873"
                                 y3="-1.711187"
                                 z3="0.372192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.4994"
                                 y3="0.363857"
                                 z3="2.230454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.820784"
                                 y3="0.7407"
                                 z3="-2.079184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.769424"
                                 y3="-0.704577"
                                 z3="2.314759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.127723"
                                 y3="-0.315569"
                                 z3="-1.988127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.12560319999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17FO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,12,13,14,5,7,15,6,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:32FOOCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s6;s6;s7;s7;s11;s12;s1s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s3;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.341767 0.000000 5.605127 3.529141 0.000000 5.757446 1.481437 3.105766 0.000000 6.543036 2.514795 2.528733 1.562225 0.000000 6.736306 3.156915 1.482418 2.710632 1.563079 0.000000 4.220211 2.414042 2.964048 1.537736 2.583954 3.294653 0.000000 6.413471 2.453953 4.577395 1.554420 2.537093 4.011051 2.523202 0.000000 7.671099 4.622389 2.463410 3.986479 2.521946 1.550326 4.547498 5.034048 0.000000 7.636087 3.102795 2.381765 3.367267 2.594340 1.540849 4.145229 4.671455 2.537331 0.000000 3.704037 3.756700 3.436191 2.562295 3.144556 3.877939 1.419945 3.109762 4.766792 5.065178 0.000000 3.707563 2.690003 3.389782 2.572872 3.710892 4.056580 1.416205 3.584880 5.448114 4.556602 2.441825 0.000000 2.421435 4.875755 4.179764 3.870766 4.479714 4.967659 2.467579 4.406592 5.791813 6.126642 1.413408 2.834147 0.000000 2.424586 4.098867 4.141932 3.873705 4.895360 5.109242 2.460112 4.751698 6.369725 5.709242 2.826734 1.411565 2.463856 0.000000 1.411621 4.975016 4.459938 4.345870 5.173283 5.465608 2.808591 5.053186 6.490330 6.371626 2.416555 2.419714 1.404784 1.404531 0.000000 6.379563 3.442191 2.897785 2.164987 1.109739 2.178304 2.790637 2.749495 2.595560 3.514383 2.811320 4.107367 4.120514 5.099645 5.072254 0.000000 7.596102 2.808452 3.449207 2.175374 1.110350 2.169802 3.513566 2.666774 2.805844 2.754526 4.118046 4.602778 5.497811 5.870652 6.210261 1.768361 0.000000 6.225622 2.668024 5.237059 2.185376 3.498790 4.862895 2.739045 1.103190 6.015612 5.393238 3.404159 3.462800 4.492411 4.531125 4.932790 3.759866 3.687073 0.000000 6.314170 3.432414 4.849565 2.217051 2.815228 4.333691 2.809176 1.104451 5.109943 5.272486 2.855016 4.057327 4.115783 5.027593 5.020235 2.569253 3.022595 1.789493 0.000000 7.503603 2.734107 5.092705 2.203298 2.768070 4.233970 3.494046 1.107642 5.137302 4.683766 4.140720 4.499772 5.478910 5.752848 6.130682 3.106570 2.428610 1.796886 1.787137 0.000000 8.047260 5.304755 2.681378 4.846418 3.487594 2.181210 5.268078 6.023214 1.103547 2.739296 5.515286 5.979677 6.391511 6.801170 6.959046 3.639207 3.795996 6.957180 6.152019 6.145692 0.000000 7.307431 5.104440 2.744129 4.181197 2.770769 2.204194 4.519112 5.092529 1.106861 3.506190 4.399669 5.545458 5.331131 6.318628 6.197753 2.383094 3.216234 6.085868 4.936005 5.324211 1.789235 0.000000 8.597386 4.905286 3.439773 4.325837 2.782920 2.212239 5.175535 5.140301 1.106525 2.840426 5.448838 6.163385 6.596121 7.202889 7.361732 2.888296 2.616073 6.182399 5.223860 5.011295 1.793761 1.791712 0.000000 7.994474 4.075461 2.592357 4.355937 3.536725 2.170457 4.919618 5.726507 2.744186 1.103922 5.756084 5.182892 6.673444 6.182066 6.832048 4.325069 3.763286 6.433068 6.280487 5.780884 2.482609 3.744225 3.158506 0.000000 8.573221 3.434890 3.371702 3.743609 2.856627 2.194621 4.818001 4.782892 2.810419 1.106024 5.735043 5.358740 6.916346 6.604183 7.261089 3.779161 2.562794 5.563664 5.406361 4.535962 3.111244 3.843228 2.664098 1.792258 0.000000 7.241253 2.404718 2.614656 3.085102 2.860185 2.179048 3.781712 4.435007 3.495520 1.100542 4.925222 3.919838 5.929686 5.116591 5.976883 3.893988 3.113450 4.961236 5.197532 4.522764 3.739600 4.350247 3.855993 1.790016 1.803396 0.000000 7.313341 0.990320 4.086032 2.022193 2.680488 3.376285 3.280626 2.610744 4.706189 3.081987 4.531624 3.678305 5.743473 5.087306 5.935532 3.675096 2.562644 2.928819 3.642236 2.464942 5.416079 5.298338 4.768547 4.117859 3.084083 2.493373 0.000000 4.914894 3.814562 0.991914 3.052135 2.596116 2.043258 2.578009 4.388003 2.796176 3.253722 2.672394 3.180626 3.328141 3.752392 3.787007 2.614074 3.649882 5.030501 4.464562 5.053887 3.172136 2.681016 3.792586 3.558203 4.156395 3.450180 4.467921 0.000000 4.579421 4.183917 3.768117 2.772561 2.978402 3.904032 2.190435 3.002972 4.507756 5.245850 1.096420 3.442091 2.161780 3.922946 3.405194 2.300274 3.826037 3.527242 2.414463 3.917507 5.369722 3.982357 5.062456 5.979127 5.771737 5.296069 4.788254 2.978328 0.000000 4.599161 2.252523 3.652095 2.755467 3.933858 4.170973 2.161810 3.811010 5.678320 4.289758 3.424905 1.091521 3.925509 2.179577 3.417146 4.577417 4.669398 3.616995 4.524677 4.544719 6.150396 5.975402 6.314738 4.913145 5.041771 3.447101 3.196056 3.730071 4.338004 0.000000 2.646526 5.878280 4.917452 4.756680 5.193211 5.684754 3.466743 5.137057 6.289316 6.962663 2.195640 3.927811 1.093853 3.447102 2.171487 4.636863 6.183068 5.267003 4.644545 6.186265 6.879954 5.660035 7.085711 7.471380 7.728541 6.872462 6.703315 3.979671 2.510312 5.019239 0.000000 2.648199 4.723281 4.855920 4.763037 5.815981 5.898701 3.458772 5.657031 7.202271 6.304954 3.920489 2.192070 3.445813 1.093961 2.169180 6.114220 6.760112 5.331267 6.024318 6.613907 7.534663 7.226884 8.056065 6.682066 7.230541 5.603982 5.697451 4.591336 5.016585 2.538890 4.335266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H17FO2</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="4.464725"
                                 y3="-1.065415"
                                 z3="0.099708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.118497"
                                 y3="1.72446"
                                 z3="1.223202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.089728"
                                 y3="-1.722316"
                                 z3="0.465744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.776142"
                                 y3="1.304464"
                                 z3="-0.155584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.865537"
                                 y3="0.355184"
                                 z3="-0.749412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.26998"
                                 y3="-0.95154"
                                 z3="0.006971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.610656"
                                 y3="0.645543"
                                 z3="-0.070462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.686245"
                                 y3="2.583372"
                                 z3="-1.034522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.09305"
                                 y3="-1.83747"
                                 z3="-0.963182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.067168"
                                 y3="-0.688887"
                                 z3="1.299148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.232647"
                                 y3="0.145289"
                                 z3="-1.244821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.310014"
                                 y3="0.569349"
                                 z3="1.158655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.521151"
                                 y3="-0.43384"
                                 z3="-1.19913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.599894"
                                 y3="-0.00015"
                                 z3="1.224978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.17615"
                                 y3="-0.491876"
                                 z3="0.042252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.528593"
                                 y3="0.070918"
                                 z3="-1.767834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.790714"
                                 y3="0.951241"
                                 z3="-0.896522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.05698"
                                 y3="3.274752"
                                 z3="-0.602505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.382204"
                                 y3="2.350241"
                                 z3="-2.070389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.666887"
                                 y3="3.096589"
                                 z3="-1.077205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.380088"
                                 y3="-2.772245"
                                 z3="-0.451694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.498559"
                                 y3="-2.103979"
                                 z3="-1.857998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.013605"
                                 y3="-1.325558"
                                 z3="-1.302183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.332306"
                                 y3="-1.654227"
                                 z3="1.764406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.001316"
                                 y3="-0.137799"
                                 z3="1.082454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.454865"
                                 y3="-0.11345"
                                 z3="2.009887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.988692"
                                 y3="2.196358"
                                 z3="1.194791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.394098"
                                 y3="-1.722451"
                                 z3="-0.241357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.723794"
                                 y3="0.208794"
                                 z3="-2.213931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.824049"
                                 y3="0.948993"
                                 z3="2.05928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.009373"
                                 y3="-0.822814"
                                 z3="-2.097379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.146667"
                                 y3="-0.070406"
                                 z3="2.169888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.12560319999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17FO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,12,13,14,5,7,15,6,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:32FOOCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s6;s6;s7;s7;s11;s12;s1s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s3;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9444470 0.3666552 0.3305509</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= 7750 NPrTT= 39147 LenC2= 7258 LenP2D= 24342.</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= 184 RedAO= T EigKep= 6.61D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-716.516857491839</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.582515202497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065657710657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.822422146345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239906943848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.849157598709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026735452364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.858501646098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009344047389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.859953519619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001451873522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860017827036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064307417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860021919762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004092725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860019346670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002573091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860019586300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860019605037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860019820712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860019825863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860019826116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860019826174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.860019826147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-716.860019826</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.132871514236e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.769435313821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.292572678168e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148137128.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122698 IEndB=      122698 NGot=   402653184 MDV=   257681777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257681777 LenY=   257647480</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652676 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=148023818.</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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 7.31D-15 1.01D-09 XBig12= 2.25D+02 6.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 7.31D-15 1.01D-09 XBig12= 5.38D+01 1.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 7.31D-15 1.01D-09 XBig12= 3.99D-01 6.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 7.31D-15 1.01D-09 XBig12= 1.47D-04 1.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 7.31D-15 1.01D-09 XBig12= 1.60D-08 1.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.31D-15 1.01D-09 XBig12= 3.09D-12 1.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.31D-15 1.01D-09 XBig12= 1.14D-15 5.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 441 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 133.48 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">163.053 -16.153 109.477 2.996 3.634 127.902</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">270.389 -51.074 173.022 7.752 14.282 254.820</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">PT1867.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T21:24:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-24.26871 -18.76730 -18.74513 -9.98748 -9.97863 -9.96083 -9.92258 -9.92073 -9.91992 -9.91530 -9.90988 -9.90946 -9.89939 -9.88483 -9.87465 -1.09623 -0.93892 -0.91481 -0.79214 -0.73643 -0.70796 -0.68966 -0.66736 -0.62821 -0.61838 -0.57815 -0.56369 -0.52507 -0.51084 -0.48130 -0.46268 -0.44442 -0.42374 -0.41708 -0.40915 -0.39795 -0.39115 -0.38795 -0.38520 -0.38080 -0.36804 -0.35690 -0.35170 -0.33686 -0.33067 -0.32691 -0.31908 -0.31315 -0.30464 -0.30369 -0.30133 -0.28218 -0.26334 -0.23840 -0.22808 -0.22353 -0.20138</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.05027 -0.03884 0.02392 0.05146 0.05587 0.08035 0.08604 0.08919 0.09798 0.11136 0.11309 0.11899 0.12650 0.12983 0.14117 0.14767 0.14899 0.15534 0.16745 0.17042 0.17520 0.18194 0.18676 0.19367 0.20253 0.20664 0.21857 0.22201 0.23028 0.23114 0.24807 0.26385 0.26691 0.27019 0.28920 0.29698 0.30209 0.30865 0.31678 0.32219 0.33620 0.34186 0.35069 0.35892 0.36333 0.37035 0.37776 0.39229 0.39487 0.40376 0.40876 0.41124 0.41340 0.43688 0.44370 0.45441 0.46124 0.46894 0.49474 0.51084 0.51116 0.52838 0.53883 0.57060 0.58232 0.61408 0.64092 0.64973 0.66306 0.67100 0.71376 0.75262 0.76007 0.79478 0.82122 0.84714 0.86569 0.88718 0.89742 0.90275 0.91404 0.92392 0.93132 0.95771 0.96349 0.98199 0.98835 1.02688 1.03237 1.03557 1.05197 1.07285 1.08988 1.09262 1.10351 1.12804 1.14716 1.15437 1.16401 1.18472 1.22593 1.23623 1.25910 1.27036 1.28815 1.32372 1.37505 1.39830 1.48012 1.70797 1.80048 1.93882 22.29888 22.48252 22.51702 22.56558 22.59226 22.62486 22.63855 22.64241 22.66660 22.67747 22.68883 22.77119 41.52187 41.56850 52.99590</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">F O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.209079 -0.476437 -0.450035 0.142659 -0.496340 0.325513 0.403547 -0.720211 -0.719289 -0.740101 -0.403729 -0.341512 -0.392425 -0.363309 0.316897 0.202993 0.201893 0.253301 0.217001 0.200546 0.238551 0.204671 0.202671 0.229564 0.183220 0.266299 0.344058 0.340885 0.237468 0.293287 0.254224 0.253216</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">F O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.209079 -0.132378 -0.109150 0.142659 -0.091453 0.325513 0.403547 -0.049363 -0.073396 -0.061017 -0.166261 -0.048225 -0.138201 -0.110093 0.316897</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">-1.31800598e+00 9.30312314e-01 -1.05274567e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.63053470e+02 -1.61530561e+01 1.09476580e+02 2.99595213e+00 3.63430873e+00 1.27902414e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-16.3266 -6.5424 0.0006 0.0007 0.0009 2.2792 37.0653 46.9676 54.3650</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">36.9812 46.7640 54.3292 124.9301 156.2968 180.5701 202.3796 214.9679 229.6031 237.8441 249.8914 259.3516 278.5064 295.6595 311.4954 336.8784 364.9630 377.3413 395.1023 411.8186 427.6399 437.1573 470.7014 507.8313 518.1323 588.9422 628.1448 659.6086 727.6711 748.9847 793.3779 815.7047 831.8141 842.1020 874.3810 888.5849 917.5740 936.3423 938.8117 970.3475 979.5040 999.2891 1005.4905 1039.3872 1050.7879 1102.0096 1117.2630 1138.6230 1152.2044 1157.2262 1166.3246 1194.3429 1200.3407 1230.9668 1290.2255 1332.5042 1339.6047 1358.6690 1372.9189 1375.4678 1384.8641 1391.6461 1400.3815 1439.2820 1457.4051 1463.0917 1464.0230 1466.7389 1473.8009 1490.6194 1494.4915 1599.0561 1611.0293 2959.3790 2971.6811 2974.5232 2990.9274 3012.0338 3063.6284 3069.1281 3082.6075 3092.0560 3098.9262 3119.9366 3124.8921 3167.1712 3171.9849 3196.0929 3537.7109 3569.1272</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">3.9373 4.1379 4.6249 3.2656 2.9359 3.3852 1.4180 2.6111 1.1975 1.2244 1.4368 1.9948 1.9729 1.6884 1.9240 3.1295 4.6420 4.1532 2.2031 2.9812 2.5967 3.6809 3.1811 3.4967 2.9009 3.5066 7.2286 4.1233 3.7187 4.2165 6.1581 1.3078 3.2151 1.5314 1.9506 2.7537 1.5305 1.4112 1.7069 1.5918 1.3592 1.4533 2.8123 2.0249 2.0431 1.3621 1.5304 2.1562 1.3052 1.5587 2.7001 2.3749 2.3014 1.8237 1.2785 1.7981 1.6012 1.6378 1.5166 3.3981 1.2381 1.2475 3.5467 1.0776 1.0574 1.0509 1.0646 1.0917 1.0794 1.0558 2.4574 7.7810 6.4979 1.0585 1.0366 1.0382 1.0375 1.0993 1.0990 1.0968 1.0988 1.0988 1.1000 1.0989 1.0892 1.0905 1.0950 1.0951 1.0662 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0032 0.0053 0.0080 0.0300 0.0423 0.0650 0.0342 0.0711 0.0372 0.0408 0.0529 0.0791 0.0902 0.0870 0.1100 0.2092 0.3643 0.3484 0.2026 0.2979 0.2798 0.4145 0.4153 0.5313 0.4588 0.7166 1.6804 1.0570 1.1601 1.3936 2.2838 0.5127 1.3107 0.6398 0.8787 1.2810 0.7592 0.7289 0.8864 0.8830 0.7683 0.8550 1.6752 1.2888 1.3291 0.9746 1.1256 1.6470 1.0209 1.2299 2.1640 1.9959 1.9537 1.6282 1.2539 1.8810 1.6930 1.7813 1.6843 3.7878 1.3990 1.4234 4.0979 1.3152 1.3233 1.3254 1.3445 1.3838 1.3814 1.3822 3.2338 11.7224 9.9365 5.4618 5.3933 5.4119 5.4683 5.8763 6.0774 6.0868 6.1518 6.1897 6.2241 6.3026 6.2667 6.4451 6.4914 6.5906 7.8617 7.9991</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.6596 1.3288 0.2286 0.2590 6.1053 3.7701 26.3212 2.8136 12.0911 59.2503 31.9316 8.7666 28.6370 173.2611 66.3474 2.8079 13.9961 5.8665 1.3985 0.3230 4.6703 2.0563 0.3908 28.0497 16.9250 16.1919 0.1657 6.6272 3.7390 10.3016 12.2085 19.1064 22.1002 67.3379 2.3186 20.3263 2.9434 4.6777 21.4923 3.9093 0.9122 0.3209 14.4192 14.0107 32.9266 20.4133 69.7760 36.1684 28.6833 31.6132 4.4401 32.2733 44.2141 33.1613 3.4920 42.7162 1.1528 23.2781 20.4552 29.3668 5.2566 26.5736 5.7371 2.9421 2.9518 2.9726 12.8310 2.0687 7.1622 20.6892 109.9958 8.0587 12.1429 12.8630 25.5436 40.3161 29.8157 26.0698 37.0891 45.7539 17.7141 42.7807 16.6980 10.4118 14.8157 2.9483 3.5907 1.7780 11.9838 5.7218</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
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                            dictRef="cc:rotconst"
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               </property>
               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">-716.597504</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-716.581263</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-716.580319</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-716.640301</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">63.060</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">126.243</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.960</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.307</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">173.145</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">57.098</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">51.976</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.415</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.950</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.023</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.594</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.323</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.111</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.001</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.882</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.783</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.819</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.763</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.731</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.666</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.713</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.682</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.354</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.227</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.544</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.101</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.518</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.050</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.762</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.481</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.981</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.445</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.920</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.866</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.389</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.836</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.828</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.315</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.736</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.863</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.233</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.639</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.210</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.614</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.055</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.469</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.484205e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.685030</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">45.326456</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.155441e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.191566</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">11.954023</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.121432e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.084332</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.614861</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.256526e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.409132</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.757572</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000210402</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3500 2.3646 -2.6758</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8963</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.9070 -92.1210 -85.8830</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0029 1.3163 2.8149</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2700 -1.4840 4.7540 -3.0029 1.3163 2.8149</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-66.4220 7.2030 4.1256 -10.4626 20.5710 7.4111 19.3777 -3.4335 -2.8926 0.3948</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3202.4974 -987.7698 -602.7691 4.7950 -12.2011 -60.0088 15.3611 -0.2754 13.0633 -652.7557 -559.1704 -279.3065 17.2112 -14.5820 -23.6784</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-716.8600198</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.34E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.052E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2625153</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2787565</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17F1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3511546 1.0332003 0.9043077</array>
                  <array dataType="xsd:double"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000042855 -0.000013937 -0.000030498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000104306 -0.000022012 0.000045077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000084398 0.000007156 0.000007353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000057345 0.000010725 -0.000042484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000002272 0.000013173 -0.000006492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000013919 0.000005429 0.000010898</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.14624"
                        y3="1.609808"
                        z3="-1.408864"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.21511"
                        y3="-1.761144"
                        z3="-0.366377"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.878928"
                        y3="1.302664"
                        z3="0.015517"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.012511"
                        y3="0.421433"
                        z3="0.63112"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.402561"
                        y3="-0.9387"
                        z3="-0.033046"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.498554"
                        y3="0.620307"
                        z3="0.055083"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.809463"
                        y3="2.649623"
                        z3="0.788237"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.287399"
                        y3="-1.728753"
                        z3="0.965147"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.131086"
                        y3="-0.774922"
                        z3="-1.380875"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.053675"
                        y3="0.212243"
                        z3="1.296682"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.255525"
                        y3="0.431622"
                        z3="-1.126877"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.332478"
                        y3="-0.385973"
                        z3="1.363926"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.536876"
                        y3="-0.158753"
                        z3="-1.080901"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.046067"
                        y3="-0.5570"
                        z3="0.166028"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.730652"
                        y3="0.219298"
                        z3="1.685263"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.933118"
                        y3="1.040152"
                        z3="0.681582"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.034011"
                        y3="3.292158"
                        z3="0.337847"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.560412"
                        y3="2.500347"
                        z3="1.853836"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.781831"
                        y3="3.177768"
                        z3="0.738894"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.565586"
                        y3="-2.699277"
                        z3="0.519602"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.742003"
                        y3="-1.927057"
                        z3="1.907676"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.214223"
                        y3="-1.177801"
                        z3="1.213835"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.390194"
                        y3="-1.772307"
                        z3="-1.776767"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.064836"
                        y3="-0.195037"
                        z3="-1.25786"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.47484"
                        y3="-0.269582"
                        z3="-2.105558"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.008342"
                        y3="2.094097"
                        z3="-1.463443"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.554873"
                        y3="-1.711187"
                        z3="0.372192"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.4994"
                        y3="0.363857"
                        z3="2.230454"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.820784"
                        y3="0.7407"
                        z3="-2.079184"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.769424"
                        y3="-0.704577"
                        z3="2.314759"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.127723"
                        y3="-0.315569"
                        z3="-1.988127"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.12560319999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17FO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,11,12,13,14,5,7,15,6,4,1,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:32FOOCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s6;s6;s7;s7;s11;s12;s1s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s3;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
