<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287248</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-0.28185"
                        y3="3.3001"
                        z3="0.3521"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.43459"
                        y3="2.36822"
                        z3="-1.1625"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.10336"
                        y3="2.35338"
                        z3="0.84271"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.13223"
                        y3="1.37044"
                        z3="-1.54877"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.04743"
                        y3="0.00573"
                        z3="0.01189"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.29792"
                        y3="-0.18076"
                        z3="-0.78644"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.98462"
                        y3="-0.92375"
                        z3="1.17286"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.12979"
                        y3="-1.2200"
                        z3="-0.01863"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.18622"
                        y3="-1.87313"
                        z3="1.00895"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.01408"
                        y3="0.78042"
                        z3="-0.48796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.25165"
                        y3="0.88585"
                        z3="0.38314"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.15048"
                        y3="-0.30695"
                        z3="0.1479"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.99987"
                        y3="2.19613"
                        z3="0.0885"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.76374"
                        y3="-0.9340"
                        z3="1.24278"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.37509"
                        y3="-0.7862"
                        z3="-1.15092"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.59389"
                        y3="-2.03899"
                        z3="1.03558"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.20606"
                        y3="-1.89171"
                        z3="-1.34975"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.81476"
                        y3="-2.52044"
                        z3="-0.25881"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.8189"
                        y3="0.79606"
                        z3="-0.88144"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.04623"
                        y3="-0.51576"
                        z3="-1.81612"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.02442"
                        y3="-1.48204"
                        z3="1.18581"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.05771"
                        y3="-0.33953"
                        z3="2.11531"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.98367"
                        y3="-0.73675"
                        z3="0.49001"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.5592"
                        y3="-1.9724"
                        z3="-0.70181"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.85235"
                        y3="-2.86456"
                        z3="0.65244"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.69758"
                        y3="-2.04196"
                        z3="1.9714"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.05544"
                        y3="0.91975"
                        z3="1.46703"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.61081"
                        y3="-0.55708"
                        z3="2.25251"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.9072"
                        y3="-0.29384"
                        z3="-2.00805"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.07417"
                        y3="-2.5222"
                        z3="1.88547"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.38222"
                        y3="-2.26025"
                        z3="-2.36012"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.46386"
                        y3="-3.38021"
                        z3="-0.41748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C13H14F3NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.14040959999988</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/C13H14F3NO/c14-13(15,16)11(10-6-2-1-3-7-10)12(18)17-8-4-5-9-17/h1-3,6-7,11H,4-5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,8,9,14,15,6,7,12,11,10,13,1,2,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(14,15,16)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,18.1/rA:32FFFO1NCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s10;s11;s1s2s3s11;s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s14;s15;s16;s17;s18;/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-347.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=000287248.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 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">000287248</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 19 19 16 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 1 1 0 2 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</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="33">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 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">13 13 13 10 6 7 10 8 19 20 9 21 22 9 23 24 25 26 11 12 13 27 14 15 16 28 17 29 18 30 18 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.343 1.3355 1.3458 1.2196 1.4953 1.4885 1.3848 1.5367 1.1111 1.1117 1.5401 1.1108 1.1112 1.5404 1.1051 1.1033 1.1052 1.1029 1.5401 1.512 1.5374 1.1271 1.4029 1.4025 1.3975 1.0886 1.3972 1.0936 1.3986 1.0893 1.3986 1.0898 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 5 10 10 10 12 12 13 11 11 14 1 1 1 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 10 10 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 5 11 11 12 13 27 13 27 27 14 15 15 2 3 11 3 11 11 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">111.9518 120.0723 126.8219 105.6816 109.1544 110.0451 112.5458 112.4302 106.9714 105.6039 111.0644 109.2941 111.4588 111.2854 108.1324 106.7652 110.6395 111.2532 110.5892 111.2432 106.4086 106.7104 110.5857 111.2991 110.5004 111.2868 106.514 120.8164 122.5791 116.5761 110.2767 110.4828 108.7884 110.6856 109.5927 106.9347 119.411 120.5881 120.0008 104.5931 103.4341 113.7509 104.0631 116.6008 113.0311 119.8265 120.5141 119.6524 119.8277 120.2283 119.943 120.2121 119.8015 119.9855 120.2349 119.711 120.0535 119.8973 120.0531 120.0488</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 5 5 5 10 10 13 13 27 27 10 10 10 12 12 12 27 27 27 11 11 15 15 11 11 14 14 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">8 19 20 8 19 20 9 21 22 9 21 22 4 11 4 11 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 12 13 27 12 13 27 14 15 14 15 14 15 1 2 3 1 2 3 1 2 3 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-4.5477 -125.8195 117.0731 -173.0885 65.6397 -51.4677 -6.965 -127.9355 112.8435 160.6327 39.6622 -79.5588 -3.5562 178.3307 -170.248 11.6389 14.2433 -106.1503 135.7902 133.2919 12.8983 -105.1612 -105.8252 133.7812 15.7217 15.6583 -104.5638 137.2507 136.3718 16.1497 -102.0358 -102.8301 136.9478 18.7623 -18.6385 101.6384 -140.2388 101.7873 -137.9358 -19.813 -140.1918 -19.9149 98.2079 98.5362 -24.1472 -141.2457 -83.3869 153.9297 36.8311 137.2363 -42.8603 -100.1993 79.7041 17.5036 -162.593 -61.2037 60.6809 -178.7763 176.352 -61.7634 58.7795 57.0342 178.9188 -60.5384 -179.8607 1.1074 0.2353 -178.7966 179.842 -0.5392 -0.2551 179.3636 -0.0137 -179.6672 179.0266 -0.6269 0.0534 179.7743 -179.5664 0.1545 -0.1878 -179.8616 179.4651 -0.2088 0.1679 179.8417 -179.5521 0.1218</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</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= 9316 NPrTT= 48006 LenC2= 8510 LenP2D= 28088.</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= 208 RedAO= T EigKep= 8.85D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 9 out of a maximum of 191</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">0.00194 0.00265 0.00327 0.00371 0.00604 0.00813 0.01475 0.01897 0.02061 0.02087 0.02093 0.02106 0.02108 0.02112 0.02115 0.02118 0.02420 0.02879 0.03479 0.04514 0.04665 0.04867 0.05117 0.05416 0.05485 0.05826 0.06004 0.06100 0.06187 0.06783 0.06816 0.07795 0.08093 0.08271 0.08634 0.08712 0.09730 0.11203 0.15974 0.15999 0.16000 0.16000 0.16003 0.17569 0.19004 0.20819 0.21739 0.21995 0.22002 0.23511 0.24125 0.24750 0.24996 0.25016 0.25285 0.25633 0.27041 0.27351 0.27983 0.28335 0.28642 0.30908 0.31711 0.31885 0.32347 0.32458 0.32484 0.32640 0.32765 0.33116 0.33196 0.33348 0.33657 0.34393 0.34592 0.34846 0.34920 0.34990 0.34993 0.41632 0.41702 0.45330 0.45715 0.45904 0.46648 0.47340 0.52826 0.56474 0.58014 0.91117</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.81242460D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00206472 0.00000273 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000240 0.00000156 0.00000156</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">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 R33 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 A57 A58 A59 A60 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 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">2.67828 2.64457 2.69583 2.40111 2.81716 2.81478 2.59765 2.91949 2.08380 2.09240 2.92621 2.08688 2.09616 2.93042 2.08935 2.08331 2.08900 2.08366 2.93353 2.89764 2.90174 2.08707 2.67691 2.67979 2.67031 2.07343 2.66745 2.06979 2.67125 2.07027 2.67363 2.07029 2.07054 1.95851 2.09274 2.23112 1.80441 1.91834 1.91546 1.99126 1.95880 1.87471 1.80284 1.94071 1.93102 1.95675 1.93532 1.89657 1.80501 1.92271 1.95703 1.92422 1.96868 1.88585 1.80641 1.91641 1.95589 1.92050 1.97593 1.88782 2.13423 2.12720 2.02116 1.93868 1.93292 1.91733 1.95701 1.89955 1.81401 2.09257 2.10422 2.08640 1.87350 1.84422 1.94757 1.85459 2.01872 1.91509 2.10105 2.09143 2.09053 2.09360 2.08437 2.10521 2.09400 2.09211 2.09707 2.10155 2.08787 2.09376 2.08977 2.09632 2.09708 -0.21177 -2.34407 1.88105 2.96981 0.83750 -1.22056 -0.20006 -2.30198 1.87191 2.89765 0.79573 -1.31357 0.01910 3.12434 -3.07562 0.02961 0.53520 -1.52112 2.66112 2.61798 0.56166 -1.53930 -1.52768 2.69919 0.59824 0.52831 -1.52154 2.66324 2.61925 0.56940 -1.52901 -1.54067 2.69266 0.59426 -0.66485 1.38214 -2.78638 1.39041 -2.84579 -0.73112 -2.78293 -0.73594 1.37873 1.49714 -0.68957 -2.68348 -1.60826 2.48822 0.49431 2.29898 -0.84081 -1.81106 1.33234 0.18592 -2.95387 -0.92358 1.22456 -2.96157 -3.09992 -0.95178 1.14528 1.13448 -3.00057 -0.90351 -3.13890 0.02296 0.00090 -3.12042 3.14054 -0.00387 0.00075 3.13952 -0.00084 -3.13652 3.12050 -0.01518 -0.00248 3.13571 -3.14122 -0.00303 -0.00088 -3.13854 3.13478 -0.00288 0.00255 3.14020 -3.13563 0.00202</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00025 0.00018 0.00007 0.00003 -0.00006 0.00009 0.00012 0.00004 -0.00001 -0.00001 0.00004 0.00004 -0.00005 0.00007 -0.00008 0.00005 -0.00008 0.00006 0.00001 -0.00005 -0.00011 -0.00003 -0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00007 0.00008 -0.00003 -0.00003 0.00000 -0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00006 -0.00013 0.00019 0.00002 -0.00006 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00012 -0.00008 0.00006 -0.00006 0.00005 0.00014 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00004 0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00006 0.00003 0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00000 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00002 0.00004 -0.00004 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">-0.00009 0.00010 0.00009 0.00004 -0.00004 -0.00020 0.00008 0.00021 0.00005 -0.00008 0.00000 -0.00013 0.00009 0.00022 0.00002 -0.00006 0.00006 -0.00005 -0.00006 0.00008 0.00006 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 0.00030 -0.00048 0.00017 0.00048 -0.00017 -0.00011 -0.00057 0.00058 -0.00020 0.00027 -0.00013 0.00002 -0.00003 -0.00019 0.00006 0.00080 0.00001 -0.00040 -0.00006 -0.00030 -0.00003 0.00046 -0.00010 -0.00017 0.00004 -0.00029 0.00007 -0.00014 -0.00011 0.00026 0.00021 -0.00021 0.00004 -0.00018 0.00009 0.00005 0.00000 0.00001 0.00000 -0.00021 0.00004 0.00005 0.00011 -0.00015 0.00017 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00325 0.00372 0.00414 0.00340 0.00387 0.00429 -0.00140 -0.00145 -0.00146 -0.00158 -0.00163 -0.00164 -0.00027 0.00035 -0.00009 0.00053 -0.00373 -0.00410 -0.00381 -0.00392 -0.00429 -0.00400 -0.00417 -0.00454 -0.00424 -0.00107 -0.00131 -0.00122 -0.00108 -0.00133 -0.00123 -0.00116 -0.00140 -0.00131 0.00302 0.00317 0.00308 0.00344 0.00358 0.00350 0.00315 0.00330 0.00322 0.00202 0.00226 0.00229 0.00140 0.00164 0.00167 0.00135 0.00123 0.00110 0.00097 0.00111 0.00099 -0.00005 -0.00040 -0.00024 -0.00003 -0.00038 -0.00022 -0.00007 -0.00043 -0.00026 -0.00014 -0.00008 -0.00002 0.00005 0.00008 0.00010 -0.00004 -0.00002 0.00005 0.00007 -0.00001 0.00001 0.00007 0.00007 0.00005 0.00006 -0.00002 -0.00003 -0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">0.00050 0.00024 0.00004 0.00001 -0.00024 0.00025 0.00013 -0.00001 -0.00005 0.00005 0.00017 0.00025 -0.00023 0.00012 -0.00023 0.00018 -0.00027 0.00020 0.00012 -0.00017 -0.00031 -0.00009 -0.00007 0.00004 -0.00005 0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00004 -0.00002 0.00000 -0.00015 0.00027 -0.00005 0.00020 -0.00002 -0.00006 0.00050 -0.00088 0.00025 0.00025 0.00015 0.00004 -0.00043 0.00022 -0.00020 -0.00020 0.00010 0.00022 0.00015 -0.00020 -0.00007 0.00028 0.00011 -0.00010 0.00006 0.00000 -0.00032 -0.00009 -0.00019 0.00028 -0.00003 -0.00005 0.00012 0.00021 0.00010 -0.00036 0.00005 -0.00005 0.00000 -0.00042 -0.00019 -0.00002 -0.00007 0.00022 0.00042 0.00001 -0.00004 0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00003 -0.00217 -0.00287 -0.00312 -0.00422 -0.00492 -0.00517 0.00246 0.00274 0.00287 0.00472 0.00500 0.00513 0.00161 0.00152 -0.00079 -0.00088 0.00092 0.00080 0.00068 0.00129 0.00117 0.00104 0.00131 0.00119 0.00106 -0.00171 -0.00198 -0.00158 -0.00159 -0.00187 -0.00147 -0.00199 -0.00227 -0.00187 0.00057 0.00088 0.00051 0.00065 0.00096 0.00059 0.00053 0.00084 0.00047 -0.00078 -0.00099 -0.00060 -0.00069 -0.00090 -0.00051 -0.00005 -0.00020 0.00002 -0.00013 -0.00024 -0.00039 0.00058 0.00017 0.00056 0.00050 0.00010 0.00048 0.00049 0.00009 0.00047 -0.00017 -0.00022 -0.00002 -0.00008 0.00012 0.00027 -0.00003 0.00012 0.00004 -0.00001 0.00009 0.00004 0.00006 0.00006 -0.00009 -0.00009 -0.00001 0.00001 0.00005 0.00006 -0.00004 -0.00006 -0.00004 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00041 0.00034 0.00013 0.00006 -0.00028 0.00004 0.00021 0.00020 0.00000 -0.00003 0.00017 0.00012 -0.00014 0.00033 -0.00021 0.00012 -0.00021 0.00015 0.00006 -0.00010 -0.00026 -0.00012 -0.00004 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00016 -0.00021 0.00012 0.00069 -0.00019 -0.00017 -0.00007 -0.00031 0.00005 0.00052 0.00001 0.00005 -0.00046 0.00003 -0.00013 0.00062 0.00011 -0.00018 0.00009 -0.00050 -0.00010 0.00075 0.00000 -0.00027 0.00010 -0.00029 -0.00025 -0.00023 -0.00030 0.00055 0.00018 -0.00026 0.00015 0.00003 0.00018 -0.00030 0.00005 -0.00004 0.00000 -0.00063 -0.00015 0.00004 0.00004 0.00007 0.00059 0.00001 -0.00005 0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00108 0.00086 0.00102 -0.00082 -0.00104 -0.00088 0.00106 0.00129 0.00141 0.00314 0.00337 0.00349 0.00134 0.00187 -0.00088 -0.00036 -0.00281 -0.00329 -0.00313 -0.00263 -0.00312 -0.00295 -0.00286 -0.00335 -0.00318 -0.00278 -0.00329 -0.00280 -0.00268 -0.00319 -0.00270 -0.00315 -0.00367 -0.00318 0.00359 0.00404 0.00359 0.00409 0.00454 0.00409 0.00369 0.00414 0.00369 0.00124 0.00127 0.00169 0.00072 0.00074 0.00116 0.00130 0.00102 0.00111 0.00084 0.00087 0.00060 0.00053 -0.00023 0.00032 0.00047 -0.00029 0.00026 0.00042 -0.00034 0.00021 -0.00031 -0.00030 -0.00004 -0.00003 0.00021 0.00037 -0.00007 0.00010 0.00009 0.00006 0.00008 0.00005 0.00013 0.00013 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00008 -0.00009 -0.00009 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">2.67870 2.64491 2.69596 2.40116 2.81688 2.81482 2.59786 2.91969 2.08380 2.09237 2.92638 2.08700 2.09602 2.93076 2.08914 2.08343 2.08879 2.08381 2.93360 2.89755 2.90149 2.08695 2.67687 2.67983 2.67028 2.07344 2.66745 2.06978 2.67124 2.07027 2.67362 2.07029 2.07054 1.95867 2.09254 2.23124 1.80510 1.91815 1.91529 1.99120 1.95849 1.87475 1.80337 1.94072 1.93108 1.95629 1.93535 1.89643 1.80563 1.92281 1.95685 1.92431 1.96817 1.88575 1.80716 1.91642 1.95562 1.92060 1.97564 1.88757 2.13400 2.12690 2.02171 1.93886 1.93267 1.91749 1.95703 1.89973 1.81371 2.09262 2.10418 2.08639 1.87288 1.84407 1.94761 1.85463 2.01879 1.91568 2.10106 2.09138 2.09057 2.09359 2.08438 2.10521 2.09401 2.09209 2.09707 2.10155 2.08785 2.09378 2.08977 2.09629 2.09712 -0.21069 -2.34321 1.88207 2.96898 0.83646 -1.22145 -0.19900 -2.30069 1.87332 2.90078 0.79910 -1.31008 0.02045 3.12621 -3.07650 0.02926 0.53239 -1.52441 2.65799 2.61534 0.55854 -1.54225 -1.53054 2.69584 0.59506 0.52553 -1.52483 2.66044 2.61657 0.56620 -1.53171 -1.54382 2.68900 0.59108 -0.66126 1.38618 -2.78278 1.39450 -2.84125 -0.72702 -2.77925 -0.73180 1.38242 1.49838 -0.68831 -2.68179 -1.60754 2.48896 0.49547 2.30027 -0.83978 -1.80994 1.33319 0.18679 -2.95327 -0.92305 1.22433 -2.96125 -3.09945 -0.95207 1.14554 1.13490 -3.00091 -0.90330 -3.13921 0.02266 0.00086 -3.12045 3.14074 -0.00350 0.00068 3.13962 -0.00075 -3.13646 3.12058 -0.01513 -0.00235 3.13585 -3.14126 -0.00306 -0.00091 -3.13856 3.13478 -0.00287 0.00246 3.14011 -3.13572 0.00193</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">0.000246 0.000044 0.009176 0.002064</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">-1.567281e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">13 13 13 10 6 7 10 8 19 20 9 21 22 9 23 24 25 26 11 12 13 27 14 15 16 28 17 29 18 30 18 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4173 1.3994 1.4266 1.2706 1.4908 1.4895 1.3746 1.5449 1.1027 1.1073 1.5485 1.1043 1.1092 1.5507 1.1056 1.1024 1.1055 1.1026 1.5524 1.5334 1.5355 1.1044 1.4166 1.4181 1.4131 1.0972 1.4116 1.0953 1.4136 1.0955 1.4148 1.0955 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 5 10 10 10 12 12 13 11 11 14 1 1 1 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 10 10 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 5 11 11 12 13 27 13 27 27 14 15 15 2 3 11 3 11 11 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">112.2143 119.9052 127.834 103.3851 109.9129 109.7477 114.0908 112.231 107.4128 103.2953 111.1943 110.6394 112.1134 110.8857 108.6652 103.4194 110.1629 112.1295 110.2499 112.7969 108.0511 103.4997 109.8024 112.0643 110.0363 113.2127 108.1644 122.2825 121.8796 115.804 111.0783 110.7484 109.855 112.1282 108.836 103.9351 119.8954 120.5627 119.5418 107.3438 105.666 111.5874 106.2601 115.6641 109.7265 120.3813 119.8299 119.7786 119.9547 119.4254 120.6198 119.9772 119.8689 120.153 120.4098 119.6263 119.9636 119.7351 120.1105 120.154</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 5 5 5 10 10 13 13 27 27 10 10 10 12 12 12 27 27 27 11 11 15 15 11 11 14 14 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">8 19 20 8 19 20 9 21 22 9 21 22 4 11 4 11 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 12 13 27 12 13 27 14 15 14 15 14 15 1 2 3 1 2 3 1 2 3 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-12.1334 -134.3054 107.7761 170.1574 47.9854 -69.9331 -11.4627 -131.8937 107.2524 166.0229 45.5919 -75.262 1.0945 179.0113 -176.22 1.6968 30.6647 -87.1537 152.4707 149.9989 32.1805 -88.1951 -87.5295 154.6521 34.2765 30.2698 -87.1779 152.5924 150.0717 32.624 -87.6057 -88.2742 154.2782 34.0484 -38.0932 79.1907 -159.6475 79.6644 -163.0516 -41.8899 -159.4503 -42.1663 78.9954 85.7796 -39.5096 -153.7521 -92.1465 142.5644 28.3219 131.7216 -48.1747 -103.7659 76.3377 10.6523 -169.244 -52.9172 70.1621 -169.6853 -177.6123 -54.533 65.6195 65.0009 -171.9198 -51.7673 -179.8456 1.3155 0.0518 -178.7871 179.9396 -0.2218 0.0429 179.8815 -0.0479 -179.7092 178.7916 -0.8696 -0.1421 179.6631 -179.9787 -0.1736 -0.0506 -179.8251 179.6097 -0.1648 0.1459 179.9203 -179.6586</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-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 =    0.0001|-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|-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="-0.281847"
                                 y3="3.300095"
                                 z3="0.352095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.434591"
                                 y3="2.368224"
                                 z3="-1.162498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.103357"
                                 y3="2.353375"
                                 z3="0.84271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.132231"
                                 y3="1.370444"
                                 z3="-1.548767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.04743"
                                 y3="0.005733"
                                 z3="0.01189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.297923"
                                 y3="-0.180757"
                                 z3="-0.786442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.984616"
                                 y3="-0.923745"
                                 z3="1.172859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.129795"
                                 y3="-1.219997"
                                 z3="-0.018627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.186218"
                                 y3="-1.873131"
                                 z3="1.00895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.014075"
                                 y3="0.780418"
                                 z3="-0.48796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.25165"
                                 y3="0.885854"
                                 z3="0.383137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.15048"
                                 y3="-0.306954"
                                 z3="0.147897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.999868"
                                 y3="2.196133"
                                 z3="0.088499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.763739"
                                 y3="-0.933997"
                                 z3="1.242775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.375088"
                                 y3="-0.7862"
                                 z3="-1.150918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.593892"
                                 y3="-2.038994"
                                 z3="1.035582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.206063"
                                 y3="-1.891708"
                                 z3="-1.349747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.814756"
                                 y3="-2.520443"
                                 z3="-0.258808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.818899"
                                 y3="0.796063"
                                 z3="-0.881436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.046225"
                                 y3="-0.51576"
                                 z3="-1.816122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.024424"
                                 y3="-1.482041"
                                 z3="1.185809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.057711"
                                 y3="-0.339529"
                                 z3="2.115311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.983666"
                                 y3="-0.736745"
                                 z3="0.490007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.559204"
                                 y3="-1.972404"
                                 z3="-0.701806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.852348"
                                 y3="-2.864558"
                                 z3="0.652444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.697583"
                                 y3="-2.041956"
                                 z3="1.9714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.055438"
                                 y3="0.919754"
                                 z3="1.467034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.610806"
                                 y3="-0.557078"
                                 z3="2.252511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.907197"
                                 y3="-0.293837"
                                 z3="-2.008048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.074172"
                                 y3="-2.522204"
                                 z3="1.88547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.382217"
                                 y3="-2.260247"
                                 z3="-2.360124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.463861"
                                 y3="-3.380209"
                                 z3="-0.41748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H14F3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.14040959999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F3NO/c14-13(15,16)11(10-6-2-1-3-7-10)12(18)17-8-4-5-9-17/h1-3,6-7,11H,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,8,9,14,15,6,7,12,11,10,13,1,2,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(14,15,16)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,18.1/rA:32FFFO1NCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s10;s11;s1s2s3s11;s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.119244 0.000000 2.110659 2.113842 0.000000 3.055560 2.780889 4.141780 0.000000 4.048962 4.368641 4.840529 2.266203 0.000000 5.121265 5.388452 6.184641 2.770846 1.495274 0.000000 4.863264 5.289795 5.249765 3.660206 1.488531 2.472987 0.000000 6.327025 6.719089 7.236233 4.247011 2.416524 1.536740 2.471679 0.000000 6.262683 6.637481 6.772783 4.613194 2.412695 2.469826 1.540145 1.540401 0.000000 2.955314 2.995345 3.736744 1.219591 1.384850 2.495779 2.569911 3.732244 3.741693 0.000000 2.414629 2.446581 2.406999 2.425326 2.489620 3.886521 2.983152 4.877815 4.452255 1.540125 0.000000 3.715780 2.992396 2.909998 3.301985 3.216038 4.547219 3.355563 5.361220 4.690551 2.504394 1.511960 0.000000 1.343045 1.335512 1.345826 2.812161 3.753631 4.988601 4.451586 6.163997 5.910115 2.528343 1.537359 2.508317 0.000000 4.573494 4.098578 3.328995 4.635709 4.113779 5.505044 3.749021 6.033794 5.043681 3.694714 2.517389 1.402864 3.422509 0.000000 4.489101 3.155006 3.789704 3.331073 3.700393 4.726144 4.087355 5.636843 5.162554 2.932900 2.532035 1.402514 3.251347 2.429539 0.000000 5.858206 5.059556 4.423882 5.673369 5.174043 6.440986 4.714378 6.854931 5.782551 4.825732 3.803488 2.423094 4.623222 1.397534 2.799242 0.000000 5.792555 4.333273 4.778927 4.671772 4.852478 5.791246 4.986209 6.508930 5.885617 4.272262 3.812803 2.422527 4.498211 2.798934 1.397212 2.421136 0.000000 6.377107 5.159513 5.047131 5.690492 5.485954 6.566382 5.256718 7.069345 6.167488 5.060449 4.310970 2.799064 5.065622 2.424087 2.424067 1.398578 1.398557 0.000000 4.960634 5.490887 6.361683 2.827265 2.135592 1.111133 3.246916 2.214857 3.331432 2.832332 4.263400 5.193352 5.110918 6.218619 5.436329 7.268865 6.613894 7.442597 0.000000 5.507992 5.368640 6.466801 2.700485 2.147364 1.111674 3.198042 2.213834 3.137369 2.752040 4.204431 4.638244 5.229992 5.715551 4.479246 6.501029 5.449520 6.387103 1.786489 0.000000 5.026952 5.136715 4.960962 3.952999 2.153625 3.279011 1.110779 3.341057 2.203993 2.814308 2.807058 2.681100 4.339448 2.842086 3.420840 3.664011 4.127096 4.231371 4.156002 3.746060 0.000000 4.672186 5.502012 5.117200 4.148010 2.131594 3.159668 1.111246 3.102007 2.202158 3.020013 3.136102 3.763545 4.459410 3.964617 4.759399 5.068669 5.709260 5.842411 3.656753 4.057633 1.799164 0.000000 6.636319 7.318854 7.739453 4.840495 3.066162 2.186361 3.081486 1.105141 2.188948 4.360717 5.482042 6.158694 6.675752 6.792131 6.567255 7.707976 7.510715 8.034780 2.363692 3.020057 4.088423 3.370550 0.000000 7.235035 7.414774 8.092442 4.861699 3.275881 2.192713 3.352992 1.103287 2.195821 4.493517 5.700093 6.008012 6.993180 6.696215 6.068328 7.361368 6.796703 7.407556 2.871363 2.377523 4.037105 4.106080 1.768457 0.000000 6.922163 7.003847 7.198753 5.073399 3.049061 3.077616 2.188732 2.187873 1.105212 4.238587 4.875748 4.776875 6.384998 5.038235 5.044096 5.521764 5.526548 5.750205 4.084991 3.412955 2.353112 3.024434 3.016039 2.354419 0.000000 6.855328 7.457226 7.365038 5.533270 3.279591 3.351042 2.195978 2.196049 1.102863 4.606025 5.166342 5.462519 6.600967 5.620009 6.087510 6.360693 6.775369 6.900242 4.025884 4.135077 2.841907 2.368153 2.356292 2.809494 1.769390 0.000000 2.650070 3.351521 2.665604 3.233831 2.630762 4.099145 2.684540 4.835919 4.220406 2.181834 1.127069 2.167758 2.154802 2.606931 3.436620 3.994908 4.577440 4.801198 4.437820 4.667400 2.605118 2.452581 5.290180 5.775150 4.775697 4.721370 0.000000 4.500611 4.500081 3.271220 5.068462 4.326642 5.785540 3.771890 6.209028 5.127366 4.023565 2.724687 2.168839 3.554766 1.088588 3.419267 2.154866 3.887394 3.407495 6.413604 6.184126 2.989623 3.677522 6.828306 6.985711 5.272990 5.519319 2.361012 0.000000 4.344846 2.842476 4.070055 2.672085 3.591617 4.380427 4.344829 5.494257 5.324706 2.675066 2.745756 2.169668 3.256386 3.422180 1.093625 3.892839 2.161852 3.414146 4.979269 3.964295 3.917105 5.078864 6.413947 5.865611 5.274562 6.332134 3.804690 4.326283 0.000000 6.636828 5.991212 5.079478 6.681356 6.010955 7.295552 5.352964 7.564289 6.354689 5.766649 4.673167 3.409851 5.458438 2.157010 3.888476 1.089252 3.408485 2.159914 8.135176 7.428786 4.286018 5.581498 8.370420 8.078657 6.063101 6.789307 4.670827 2.477474 4.982056 0.000000 6.533383 4.873915 5.623292 5.117769 5.512068 6.250180 5.773858 6.997930 6.519815 4.928026 4.686443 3.409208 5.269342 3.888745 2.156224 3.409484 1.089822 2.161093 7.069752 5.727753 4.978398 6.590268 8.043664 7.142562 6.069714 7.468180 5.540912 4.977174 2.483226 4.309581 0.000000 7.439349 6.141455 6.026030 6.706160 6.482537 7.489616 6.184601 7.905012 6.966314 6.112912 5.399869 3.887966 6.117423 3.410398 3.410247 2.160346 2.160281 1.088904 8.408038 7.248620 5.130134 6.793270 8.897873 8.150603 6.426907 7.667069 5.867413 4.304966 4.311859 2.488294 2.489605 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4968350 0.3561435 0.2536812</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-10.14059 -10.00536 -9.95138 -9.94715 -9.93744 -9.93223 -9.91683 -9.91605 -9.91515 -9.91434 -9.91353 -9.91259 -9.91209 -1.23054 -1.12302 -1.12177 -0.97928 -0.86727 -0.80538 -0.75653 -0.72818 -0.69165 -0.68317 -0.67559 -0.61656 -0.59064 -0.56463 -0.55494 -0.54794 -0.52741 -0.52372 -0.51573 -0.49214 -0.47445 -0.46040 -0.45100 -0.42594 -0.40484 -0.40210 -0.39739 -0.39445 -0.39074 -0.38964 -0.38403 -0.37867 -0.37274 -0.35690 -0.35242 -0.34560 -0.33719 -0.33225 -0.33124 -0.32945 -0.32780 -0.32388 -0.31225 -0.31180 -0.29322 -0.24092 -0.24037 -0.20948 -0.20706</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.05352 -0.04853 -0.02151 0.05316 0.05639 0.06950 0.07935 0.08337 0.08824 0.09885 0.10141 0.10570 0.11025 0.12142 0.12225 0.12748 0.13200 0.14163 0.15004 0.16092 0.16236 0.16593 0.18486 0.19835 0.20082 0.20924 0.22099 0.22118 0.23351 0.23874 0.24012 0.24661 0.25818 0.26626 0.26753 0.27016 0.27773 0.28020 0.28969 0.30368 0.30830 0.30908 0.31666 0.32139 0.33113 0.35083 0.35274 0.35815 0.36531 0.37319 0.38635 0.39215 0.39375 0.39851 0.40737 0.41552 0.42807 0.43297 0.44066 0.44826 0.47198 0.47519 0.48361 0.49980 0.50441 0.52561 0.53566 0.54570 0.57109 0.57702 0.60438 0.62422 0.63999 0.64763 0.66768 0.68802 0.70324 0.72902 0.75077 0.76783 0.78372 0.79151 0.80958 0.83691 0.86267 0.87318 0.89288 0.90250 0.90685 0.92987 0.93999 0.94995 0.96343 0.97568 0.98244 1.00551 1.01251 1.01429 1.03079 1.03892 1.06201 1.07883 1.10303 1.10824 1.11635 1.13602 1.16123 1.18386 1.19143 1.20218 1.21275 1.22901 1.24358 1.29092 1.37521 1.40130 1.47634 1.49700 1.55172 1.75502 1.88568 1.93639 2.19439 22.27062 22.36623 22.47167 22.51066 22.54490 22.55321 22.56552 22.60786 22.63709 22.66557 22.67674 22.68825 22.78634 31.53240 41.58836 52.96056 52.98316 53.06949</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="208">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="208">1.13094 0.86128 1.02856 0.89188 1.34755 1.19816 1.40373 0.43918 0.34316 0.48709 1.13095 0.86128 1.02939 0.89329 1.38001 1.40702 1.16180 0.46177 0.48224 0.30577 1.13094 0.86128 1.02846 0.89017 1.21099 1.40989 1.32890 0.35173 0.48658 0.43543 1.13242 0.85924 0.96762 0.84794 1.27143 1.08672 1.05881 0.41776 0.34421 0.23140 1.15926 0.83096 0.82572 0.69859 0.97828 1.07637 1.00686 0.14188 0.28470 0.17342 1.17435 0.81427 0.73605 0.61620 0.78933 0.93256 0.90256 0.08136 0.16439 0.12276 1.17433 0.81424 0.73334 0.64064 0.93823 0.85411 0.83874 0.13672 0.12576 0.10946 1.17426 0.81426 0.72397 0.62729 0.90232 0.88835 0.88245 0.15328 0.15428 0.14596 1.17427 0.81423 0.72458 0.62761 0.85693 0.90505 0.90768 0.09768 0.17309 0.18782 1.17442 0.81401 0.78259 0.24741 0.86612 0.80762 0.85435 0.08503 0.11547 0.06262 1.17419 0.81392 0.71562 0.72704 0.88678 0.86181 0.93123 0.10257 0.07061 0.22024 1.17434 0.81392 0.75214 0.37715 0.82581 0.84832 0.93520 0.06398 0.00972 -0.26302 1.17466 0.81379 0.82313 0.21898 0.76869 0.87378 0.72391 0.09034 0.09322 0.07831 1.17436 0.81402 0.75334 0.53426 0.82607 0.86944 0.93423 0.17640 0.13704 0.20435 1.17435 0.81398 0.75334 0.55130 0.82844 0.86717 0.93567 0.16689 0.11046 0.16226 1.17438 0.81411 0.75579 0.51566 0.82183 0.86484 0.93552 0.17381 0.11606 0.05817 1.17438 0.81409 0.75584 0.52173 0.81658 0.86225 0.94292 0.13913 0.08655 0.11406 1.17439 0.81413 0.75627 0.52882 0.82538 0.87607 0.91748 0.20033 0.17680 -0.02689 0.51120 0.24013 0.51030 0.25003 0.51264 0.22962 0.51475 0.26235 0.51541 0.25176 0.51440 0.25005 0.51499 0.24878 0.51485 0.25026 0.50052 0.23185 0.51969 0.23592 0.51307 0.20721 0.51879 0.24719 0.51808 0.24687 0.51858 0.24510</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5617 -5.9373 2.9485</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1068</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.5091 -110.8418 -100.9293</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0175 2.9554 4.4802</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.5843 -8.7484 1.1641 3.0175 2.9554 4.4802</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.5462 -20.9014 11.8049 -13.7668 -30.6010 2.6148 -15.5203 -11.8379 3.5024 3.5648</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2995.5574 -1944.3865 -639.1285 90.7852 -17.6737 108.1214 74.7507 0.3008 89.6530 -768.9120 -602.9770 -428.4232 19.2421 6.9281 29.8792</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="0.119889"
                                 y3="3.155051"
                                 z3="0.367841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.478325"
                                 y3="2.378202"
                                 z3="-1.043508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.826728"
                                 y3="2.336195"
                                 z3="1.189963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.054161"
                                 y3="1.059263"
                                 z3="-1.75789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.069713"
                                 y3="-0.136833"
                                 z3="-0.052685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.301972"
                                 y3="-0.359375"
                                 z3="-0.861653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.136482"
                                 y3="-0.81304"
                                 z3="1.272812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.294151"
                                 y3="-0.963594"
                                 z3="0.156829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.375504"
                                 y3="-1.732493"
                                 z3="1.141508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.024145"
                                 y3="0.582823"
                                 z3="-0.580369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.220486"
                                 y3="0.736163"
                                 z3="0.334618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.237413"
                                 y3="-0.381549"
                                 z3="0.074246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.842002"
                                 y3="2.131564"
                                 z3="0.17826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.793432"
                                 y3="-1.097798"
                                 z3="1.162582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.626705"
                                 y3="-0.708175"
                                 z3="-1.24966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.72895"
                                 y3="-2.131933"
                                 z3="0.934252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.562923"
                                 y3="-1.740335"
                                 z3="-1.474666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.115443"
                                 y3="-2.455824"
                                 z3="-0.386311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.636789"
                                 y3="0.592818"
                                 z3="-1.305689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.081935"
                                 y3="-1.054371"
                                 z3="-1.695063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.213988"
                                 y3="-1.38507"
                                 z3="1.476112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.279539"
                                 y3="-0.070112"
                                 z3="2.083985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.833986"
                                 y3="-0.157555"
                                 z3="0.687212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.0412"
                                 y3="-1.614175"
                                 z3="-0.326939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.077374"
                                 y3="-2.702273"
                                 z3="0.702567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.851182"
                                 y3="-1.928329"
                                 z3="2.116784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.086525"
                                 y3="0.699028"
                                 z3="1.394868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.510723"
                                 y3="-0.835756"
                                 z3="2.18985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.197067"
                                 y3="-0.151837"
                                 z3="-2.089632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.157281"
                                 y3="-2.677236"
                                 z3="1.782416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.864031"
                                 y3="-1.984486"
                                 z3="-2.499338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.842822"
                                 y3="-3.255358"
                                 z3="-0.565707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H14F3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.14040959999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F3NO/c14-13(15,16)11(10-6-2-1-3-7-10)12(18)17-8-4-5-9-17/h1-3,6-7,11H,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,8,9,14,15,6,7,12,11,10,13,1,2,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(14,15,16)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,18.1/rA:32FFFO1NCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s10;s11;s1s2s3s11;s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.269293 0.000000 2.266215 2.260872 0.000000 3.127927 2.943370 4.315080 0.000000 3.849046 4.460460 4.779361 2.317264 0.000000 4.897806 5.511682 6.146445 2.805072 1.490778 0.000000 4.542177 5.349411 5.062764 3.723183 1.489516 2.473888 0.000000 5.867898 6.777159 7.030017 4.272661 2.382343 1.544928 2.433849 0.000000 5.923317 6.725456 6.604528 4.646401 2.382712 2.429715 1.548486 1.550713 0.000000 2.886718 3.114521 3.786273 1.270610 1.374615 2.480999 2.572938 3.691586 3.722155 0.000000 2.442945 2.485494 2.423165 2.471378 2.481357 3.878012 2.972463 4.827290 4.435817 1.552360 0.000000 3.799475 2.987246 2.996372 3.268634 3.318596 4.634913 3.606371 5.562715 4.923728 2.544244 1.533367 0.000000 1.417287 1.399448 1.426570 2.914436 3.698248 4.945575 4.328984 5.996710 5.800529 2.540988 1.535537 2.546155 0.000000 4.730660 4.129007 3.434263 4.614201 4.162237 5.532264 3.941759 6.171566 5.207800 3.714984 2.554035 1.416561 3.507547 0.000000 4.537777 3.096811 3.906399 3.251027 3.927173 4.956215 4.531605 6.090976 5.638174 3.023513 2.563884 1.418083 3.273962 2.449187 0.000000 6.032322 5.081034 4.565474 5.634118 5.289767 6.537527 5.052379 7.161938 6.121018 4.873366 3.857192 2.455226 4.723293 1.413069 2.830459 0.000000 5.878530 4.280724 4.925477 4.582713 5.104367 6.056388 5.522040 7.091161 6.489171 4.366221 3.859218 2.449980 4.548113 2.821355 1.411554 2.446180 0.000000 6.520587 5.145860 5.206618 5.623403 5.689892 6.767886 5.747535 7.577852 6.707446 5.138796 4.369131 2.835794 5.150865 2.447656 2.452752 1.413566 1.414822 0.000000 4.662009 5.424087 6.254411 2.663085 2.134980 1.102698 3.297882 2.234614 3.385870 2.711475 4.194011 5.158629 4.962802 6.199826 5.422185 7.277653 6.626355 7.465395 0.000000 5.545135 5.744828 6.626785 2.929720 2.136323 1.107253 3.124165 2.215223 2.931240 2.856124 4.269848 4.715921 5.390435 5.651303 4.742312 6.468448 5.690654 6.487249 1.781209 0.000000 4.799794 5.268705 4.814109 4.056979 2.151182 3.298011 1.104330 3.377212 2.214682 2.852676 2.803632 2.996940 4.275305 3.037335 3.994691 4.049466 4.806075 4.833126 4.185741 3.695260 0.000000 4.243928 5.467815 4.842626 4.187725 2.147984 3.131425 1.109238 2.927610 2.202933 3.016807 3.156024 4.062634 4.268862 4.300491 5.174849 5.536963 6.237233 6.395297 3.710996 3.986704 1.798339 0.000000 5.770448 7.019311 7.129983 4.663287 2.861657 2.187871 2.837096 1.105634 2.194079 4.082868 5.144972 6.106373 6.141330 6.710641 6.767214 7.820307 7.867221 8.344335 2.442948 3.090178 3.903017 2.912700 0.000000 6.888218 7.678330 8.066898 5.009129 3.329789 2.210284 3.411511 1.102438 2.223708 4.585603 5.800611 6.411029 6.992700 7.014094 6.792143 7.888847 7.691286 8.200166 2.793053 2.454357 4.236866 3.977870 1.786947 0.000000 6.570160 7.043748 7.047973 4.929136 2.857843 2.826022 2.186242 2.191206 1.105451 4.080873 4.778504 4.939426 6.245188 5.148855 5.469549 5.838867 6.121978 6.292644 3.899187 2.909335 2.409482 3.077844 3.092169 2.469909 0.000000 6.543860 7.545681 7.161273 5.635790 3.330118 3.410914 2.212770 2.228982 1.102626 4.644637 5.182095 5.697218 6.501275 5.784631 6.544384 6.688645 7.353543 7.421429 4.256227 3.985690 2.767740 2.433949 2.478955 2.736168 1.788233 0.000000 2.662320 3.348739 2.526428 3.317524 2.593666 4.068317 2.550211 4.690541 4.098032 2.189565 1.104429 2.159746 2.096295 2.610897 3.450928 4.019130 4.604812 4.835111 4.461912 4.646995 2.370916 2.423999 4.875746 5.732742 4.581845 4.647237 0.000000 4.680294 4.559076 3.340794 5.074876 4.282169 5.718448 3.760795 6.151917 5.077240 4.013979 2.752730 2.181004 3.646734 1.097210 3.443829 2.177310 3.918426 3.440400 6.384081 6.019372 2.869707 3.868269 6.555395 7.061717 5.171704 5.472575 2.353457 0.000000 4.325397 2.752195 4.164435 2.577759 3.849835 4.668229 4.780771 5.988239 5.817830 2.784130 2.760298 2.176410 3.237796 3.439097 1.095287 3.925725 2.183362 3.448163 4.953306 4.390912 4.477564 5.432545 6.639616 6.645412 5.707183 6.806958 3.809635 4.345122 0.000000 6.837868 6.030107 5.220714 6.650671 6.094482 7.354287 5.635499 7.816837 6.631786 5.804744 4.729923 3.445855 5.573005 2.176902 3.925984 1.095539 3.440876 2.180401 8.147947 7.324914 4.568534 6.037140 8.450362 8.531973 6.327529 7.056289 4.698046 2.503638 5.021238 0.000000 6.598435 4.803402 5.775398 5.016610 5.808766 6.583509 6.372326 7.703052 7.228489 5.038991 4.735142 3.440731 5.310367 3.916894 2.172934 3.439408 1.095550 2.179507 7.094220 6.071777 5.726582 7.150384 8.529434 8.206651 6.787319 8.148977 5.574215 5.013931 2.511022 4.347334 0.000000 7.593941 6.128306 6.197779 6.634583 6.704211 7.715075 6.715441 8.484372 7.572181 6.198323 5.464809 3.931472 6.211065 3.441227 3.444866 2.180062 2.181660 1.095680 8.443968 7.353369 5.765269 7.392561 9.298020 9.037496 7.057161 8.255571 5.909381 4.345831 4.353643 2.513538 2.512384 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4976858 0.3314545 0.2496997</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= 204 204 205 205 205 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="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= 9316 NPrTT= 48006 LenC2= 8465 LenP2D= 27837.</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= 208 RedAO= T EigKep= 9.62D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 202 203 203 203 203 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">-931.845479665870</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-931.800416506389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045063159480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.075487005071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275070498681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.006412916460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.069074088610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.161629024746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155216108286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.185996592268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024367567521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.186527443124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000530850856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.186689399545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161956421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.186697872349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008472804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.186657342191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040530158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.186657543645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.186657658660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.186657762587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.186657808035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.186657808958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.186657809038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.186657809090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-932.186657809</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.288293631883e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.996091568666e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.730469891505e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 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">1.00784416e+00 -2.33590731e+00 1.16002352e+00</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 9 9 8 7 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052105570 0.047592246 0.017983415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017485112 -0.007755137 -0.067791184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055257427 -0.008926282 0.047959692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004494485 0.034613003 -0.063274488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001325421 -0.013066212 0.002925446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005222992 0.008899310 -0.007080344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006792438 0.006435975 0.004935764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010239335 0.001307692 -0.000113867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725247 -0.009711185 0.003913608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009737365 -0.024566309 0.052095581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005656646 0.000890392 0.013027912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002534449 0.003397474 0.005249474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021783022 -0.027345334 0.004491398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000624566 0.000189416 0.003889484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003635849 0.003846756 -0.009328940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005049277 -0.004870717 0.008888637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001487922 -0.002996194 -0.009700501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006478089 -0.008446172 -0.001509638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002070807 -0.003498483 -0.001237157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000821268 0.001872162 0.003230808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002887429 0.002739427 0.000259510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000203471 -0.002097248 0.000105037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001152627 0.001011446 0.000086648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088469 0.000469030 -0.000436872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001374117 0.001292061 -0.000698488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000560914 -0.000258942 0.000686381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006250318 0.002245273 -0.011990410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001626092 0.002557912 0.004473382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000939131 0.001360880 -0.000328156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001942331 -0.002096487 0.003371687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000666909 -0.001383544 -0.003539760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002710495 -0.003702212 -0.000544060</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067791184</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016865024</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-932.212975572214</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213178887321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203315108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213179134119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213217594762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038460644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213216466882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001127880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213218170715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001703833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213218193711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213218230675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213218232666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213218232926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213218232932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213218232935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-932.213218233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.278177573084e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.953686355949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.709955845609e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="208">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">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 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 V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.278177573084D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2437.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T14:52:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F F F O N C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.131531 -0.113512 -0.134376 -0.217536 -0.176041 -0.333824 -0.365568 -0.466409 -0.468941 0.190368 -0.504006 0.462448 0.341191 -0.423513 -0.363858 -0.230182 -0.227548 -0.242779 0.248672 0.239670 0.257739 0.222907 0.232835 0.235545 0.236229 0.234886 0.267628 0.244398 0.279721 0.234016 0.235055 0.236315</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                                rows="208">1.13103 0.86123 1.03143 0.90919 1.26528 1.24284 1.40144 0.42122 0.39727 0.49743 1.13103 0.86122 1.03255 0.90923 1.34020 1.40485 1.16601 0.45215 0.48441 0.35384 1.13103 0.86124 1.03089 0.90885 1.25534 1.40726 1.24646 0.41480 0.49174 0.41772 1.13252 0.85917 0.97115 0.87031 1.26672 1.07986 1.02973 0.44179 0.37572 0.23584 1.15924 0.83100 0.82651 0.68345 0.99088 1.10366 0.97471 0.13376 0.31244 0.12041 1.17434 0.81426 0.73663 0.61807 0.77925 0.95644 0.89288 0.06550 0.21637 0.09306 1.17433 0.81425 0.73366 0.64649 0.93445 0.89008 0.80514 0.14384 0.16049 0.08504 1.17428 0.81426 0.72363 0.63822 0.89617 0.90206 0.86597 0.13974 0.17458 0.12445 1.17429 0.81424 0.72447 0.63722 0.84975 0.89921 0.91174 0.09082 0.15380 0.19622 1.17448 0.81407 0.78130 0.27350 0.85575 0.78738 0.85407 0.08443 0.12892 0.03725 1.17421 0.81391 0.71766 0.73243 0.88809 0.84703 0.93868 0.10596 0.06598 0.21465 1.17438 0.81395 0.75183 0.39537 0.82206 0.83448 0.92868 0.03383 0.03685 -0.26369 1.17493 0.81372 0.81912 0.29932 0.71819 0.86297 0.68266 0.08187 0.08845 0.07738 1.17440 0.81405 0.75316 0.54844 0.83220 0.85139 0.92717 0.18234 0.14471 0.19329 1.17439 0.81400 0.75436 0.56537 0.82901 0.85128 0.93202 0.14609 0.13541 0.15238 1.17441 0.81414 0.75539 0.52611 0.82646 0.84900 0.92940 0.15147 0.14717 0.05530 1.17442 0.81412 0.75590 0.53017 0.82403 0.84196 0.93783 0.13570 0.09484 0.11620 1.17443 0.81416 0.75651 0.53734 0.83311 0.85600 0.91053 0.19857 0.18051 -0.02354 0.51153 0.22677 0.51233 0.25130 0.51569 0.22678 0.51394 0.25622 0.51369 0.25987 0.51322 0.25146 0.51343 0.25704 0.51336 0.25317 0.51109 0.21071 0.51607 0.24979 0.51005 0.20476 0.51575 0.25435 0.51529 0.25352 0.51549 0.25236</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 F F O N C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.158350 -0.135510 -0.165329 -0.262817 -0.136064 -0.346806 -0.387773 -0.453359 -0.451742 0.208835 -0.498616 0.472272 0.381395 -0.421154 -0.354298 -0.228873 -0.225178 -0.237612 0.261704 0.236373 0.257535 0.229842 0.226446 0.235312 0.229533 0.233467 0.278200 0.234132 0.285196 0.229900 0.231192 0.232149</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">1.13024152e+00 -2.20495748e+00 1.22817055e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8728 -5.6044 3.1217</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0291</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.7069 -110.6174 -102.3671</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3175 5.0346 2.4488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8569 -9.0536 -0.8033 3.3175 5.0346 2.4488</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.8643 -3.2533 15.4877 -14.4844 -30.6643 -1.5176 -16.2381 -9.5230 2.9594 3.0124</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3226.1896 -1810.8918 -725.0262 36.4175 -62.0525 33.9808 34.1381 -37.3445 56.8411 -776.1407 -649.3990 -418.2309 17.5392 -16.1795 14.3809</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">-932.2132182</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.702E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.047E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.3283874,-6.7311529,-0.5972344,2.4664812,3.7430659,1.8206211</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14F3N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1302415 -2.2049575 1.2281706</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="0.11988917"
                        y3="3.15505148"
                        z3="0.36784108">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000131829 0.000222240 -0.000048436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000031900 0.000105082 -0.000181055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000047624 0.000097868 0.000019672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011768 0.000042153 -0.000018457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000072308 -0.000096212 -0.000176495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000061289 0.000138983 0.000077478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035890 0.000083262 0.000040577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000102248 0.000050704 -0.000046186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000035160 -0.000057428 0.000013227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000067866 0.000004339 0.000062062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000068810 0.000063019 -0.000072795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000032714 0.000011384 0.000042336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024286 -0.000525089 0.000210837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020890 -0.000007781 -0.000024621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013588 0.000003726 -0.000026715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008636 0.000018567 -0.000007927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001178 -0.000008437 0.000017496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012636 0.000005575 0.000005418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000030578 0.000006070 0.000015164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000022539 -0.000038079 0.000032819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013193 -0.000054671 0.000002670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000032107 -0.000041663 -0.000021407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009909 -0.000066006 -0.000041479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006144 -0.000055681 -0.000014185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000031564 0.000052590 0.000076504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000018470 0.000015974 0.000062868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000028659 0.000046278 -0.000029436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006669 0.000010984 0.000000661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006487 -0.000020970 0.000001640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000536 0.000008766 0.000007191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000008078 -0.000011856 0.000005660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000302 -0.000003690 0.000014914</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.4783248"
                        y3="2.37820185"
                        z3="-1.04350772"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.82672827"
                        y3="2.33619465"
                        z3="1.18996296"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.05416088"
                        y3="1.05926272"
                        z3="-1.75788953"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.06971264"
                        y3="-0.13683271"
                        z3="-0.05268457"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.30197227"
                        y3="-0.35937484"
                        z3="-0.86165286"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.13648227"
                        y3="-0.81304034"
                        z3="1.27281242"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.29415112"
                        y3="-0.96359369"
                        z3="0.15682873"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.37550381"
                        y3="-1.73249312"
                        z3="1.1415078"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.02414484"
                        y3="0.58282264"
                        z3="-0.58036888"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.22048588"
                        y3="0.73616304"
                        z3="0.33461848"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.23741302"
                        y3="-0.38154915"
                        z3="0.07424613"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.84200181"
                        y3="2.13156367"
                        z3="0.17825984"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7934323"
                        y3="-1.09779798"
                        z3="1.16258206"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.62670503"
                        y3="-0.70817507"
                        z3="-1.24965996"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.72895022"
                        y3="-2.1319327"
                        z3="0.93425161"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.56292299"
                        y3="-1.74033487"
                        z3="-1.47466577"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.11544344"
                        y3="-2.45582446"
                        z3="-0.38631071"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.63678883"
                        y3="0.59281815"
                        z3="-1.30568908"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.08193457"
                        y3="-1.05437061"
                        z3="-1.69506332"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.21398765"
                        y3="-1.3850705"
                        z3="1.47611242"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.27953929"
                        y3="-0.07011233"
                        z3="2.08398519"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83398596"
                        y3="-0.15755539"
                        z3="0.68721221"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.0411999"
                        y3="-1.61417522"
                        z3="-0.32693856"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.07737363"
                        y3="-2.70227258"
                        z3="0.70256683"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.85118199"
                        y3="-1.92832947"
                        z3="2.11678371"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.08652497"
                        y3="0.69902834"
                        z3="1.39486789"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.51072299"
                        y3="-0.83575585"
                        z3="2.18984963"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.19706715"
                        y3="-0.15183702"
                        z3="-2.08963157"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.15728132"
                        y3="-2.67723587"
                        z3="1.78241565"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.86403098"
                        y3="-1.98448607"
                        z3="-2.499338"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.84282163"
                        y3="-3.25535768"
                        z3="-0.56570711"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.14040959999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14F3NO/c14-13(15,16)11(10-6-2-1-3-7-10)12(18)17-8-4-5-9-17/h1-3,6-7,11H,4-5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,8,9,14,15,6,7,12,11,10,13,1,2,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(14,15,16)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,18.1/rA:32FFFO1NCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s10;s11;s1s2s3s11;s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s14;s15;s16;s17;s18;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287248</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14F3NO)]</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="0.11989"
                        y3="3.15505"
                        z3="0.36784"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.47833"
                        y3="2.3782"
                        z3="-1.04351"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.82673"
                        y3="2.3362"
                        z3="1.18996"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.05416"
                        y3="1.05926"
                        z3="-1.75789"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.06971"
                        y3="-0.13683"
                        z3="-0.05269"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.30197"
                        y3="-0.35938"
                        z3="-0.86165"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.13648"
                        y3="-0.81304"
                        z3="1.27281"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.29415"
                        y3="-0.96359"
                        z3="0.15683"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3755"
                        y3="-1.73249"
                        z3="1.14151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.02415"
                        y3="0.58282"
                        z3="-0.58037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.22049"
                        y3="0.73616"
                        z3="0.33462"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.23741"
                        y3="-0.38155"
                        z3="0.07425"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.8420"
                        y3="2.13156"
                        z3="0.17826"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.79343"
                        y3="-1.0978"
                        z3="1.16258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.62671"
                        y3="-0.70818"
                        z3="-1.24966"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.72895"
                        y3="-2.13193"
                        z3="0.93425"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.56292"
                        y3="-1.74034"
                        z3="-1.47467"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.11544"
                        y3="-2.45582"
                        z3="-0.38631"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.63679"
                        y3="0.59282"
                        z3="-1.30569"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.08194"
                        y3="-1.05437"
                        z3="-1.69506"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.21399"
                        y3="-1.38507"
                        z3="1.47611"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.27954"
                        y3="-0.07011"
                        z3="2.08399"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83399"
                        y3="-0.15756"
                        z3="0.68721"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.0412"
                        y3="-1.61418"
                        z3="-0.32694"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.07737"
                        y3="-2.70227"
                        z3="0.70257"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.85118"
                        y3="-1.92833"
                        z3="2.11678"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.08653"
                        y3="0.69903"
                        z3="1.39487"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.51072"
                        y3="-0.83576"
                        z3="2.18985"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.19707"
                        y3="-0.15184"
                        z3="-2.08963"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.15728"
                        y3="-2.67724"
                        z3="1.78242"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.86403"
                        y3="-1.98449"
                        z3="-2.49934"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.84282"
                        y3="-3.25536"
                        z3="-0.56571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C13H14F3NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.14040959999988</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/C13H14F3NO/c14-13(15,16)11(10-6-2-1-3-7-10)12(18)17-8-4-5-9-17/h1-3,6-7,11H,4-5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,8,9,14,15,6,7,12,11,10,13,1,2,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(14,15,16)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,18.1/rA:32FFFO1NCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s10;s11;s1s2s3s11;s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s14;s15;s16;s17;s18;/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-978.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=000287248-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">000287248</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 19 19 16 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 1 1 0 2 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</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">0.000479 0.000105 0.090596 0.030296</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.503549e-05</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">1383.6995242679</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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="0.119889"
                                 y3="3.155051"
                                 z3="0.367841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.478325"
                                 y3="2.378202"
                                 z3="-1.043508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.826728"
                                 y3="2.336195"
                                 z3="1.189963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.054161"
                                 y3="1.059263"
                                 z3="-1.75789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.069713"
                                 y3="-0.136833"
                                 z3="-0.052685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.301972"
                                 y3="-0.359375"
                                 z3="-0.861653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.136482"
                                 y3="-0.81304"
                                 z3="1.272812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.294151"
                                 y3="-0.963594"
                                 z3="0.156829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.375504"
                                 y3="-1.732493"
                                 z3="1.141508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.024145"
                                 y3="0.582823"
                                 z3="-0.580369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.220486"
                                 y3="0.736163"
                                 z3="0.334618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.237413"
                                 y3="-0.381549"
                                 z3="0.074246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.842002"
                                 y3="2.131564"
                                 z3="0.17826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.793432"
                                 y3="-1.097798"
                                 z3="1.162582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.626705"
                                 y3="-0.708175"
                                 z3="-1.24966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.72895"
                                 y3="-2.131933"
                                 z3="0.934252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.562923"
                                 y3="-1.740335"
                                 z3="-1.474666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.115443"
                                 y3="-2.455824"
                                 z3="-0.386311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.636789"
                                 y3="0.592818"
                                 z3="-1.305689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.081935"
                                 y3="-1.054371"
                                 z3="-1.695063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.213988"
                                 y3="-1.38507"
                                 z3="1.476112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.279539"
                                 y3="-0.070112"
                                 z3="2.083985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.833986"
                                 y3="-0.157555"
                                 z3="0.687212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.0412"
                                 y3="-1.614175"
                                 z3="-0.326939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.077374"
                                 y3="-2.702273"
                                 z3="0.702567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.851182"
                                 y3="-1.928329"
                                 z3="2.116784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.086525"
                                 y3="0.699028"
                                 z3="1.394868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.510723"
                                 y3="-0.835756"
                                 z3="2.18985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.197067"
                                 y3="-0.151837"
                                 z3="-2.089632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.157281"
                                 y3="-2.677236"
                                 z3="1.782416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.864031"
                                 y3="-1.984486"
                                 z3="-2.499338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.842822"
                                 y3="-3.255358"
                                 z3="-0.565707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H14F3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.14040959999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F3NO/c14-13(15,16)11(10-6-2-1-3-7-10)12(18)17-8-4-5-9-17/h1-3,6-7,11H,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,8,9,14,15,6,7,12,11,10,13,1,2,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(14,15,16)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,18.1/rA:32FFFO1NCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s10;s11;s1s2s3s11;s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.269292 0.000000 2.266214 2.260872 0.000000 3.127926 2.943370 4.315080 0.000000 3.849046 4.460460 4.779361 2.317265 0.000000 4.897805 5.511682 6.146445 2.805072 1.490777 0.000000 4.542176 5.349411 5.062764 3.723183 1.489515 2.473888 0.000000 5.867898 6.777159 7.030017 4.272661 2.382342 1.544929 2.433849 0.000000 5.923316 6.725456 6.604528 4.646401 2.382712 2.429715 1.548486 1.550713 0.000000 2.886718 3.114521 3.786273 1.270611 1.374615 2.480999 2.572937 3.691586 3.722155 0.000000 2.442945 2.485494 2.423165 2.471378 2.481358 3.878012 2.972463 4.827290 4.435818 1.552360 0.000000 3.799474 2.987246 2.996373 3.268635 3.318596 4.634913 3.606371 5.562715 4.923728 2.544244 1.533367 0.000000 1.417286 1.399448 1.426570 2.914437 3.698249 4.945575 4.328984 5.996710 5.800529 2.540988 1.535537 2.546155 0.000000 4.730659 4.129007 3.434264 4.614201 4.162237 5.532263 3.941759 6.171565 5.207800 3.714984 2.554035 1.416561 3.507547 0.000000 4.537776 3.096811 3.906400 3.251027 3.927173 4.956215 4.531604 6.090976 5.638174 3.023513 2.563884 1.418083 3.273963 2.449187 0.000000 6.032322 5.081035 4.565475 5.634118 5.289767 6.537527 5.052379 7.161938 6.121018 4.873366 3.857192 2.455226 4.723294 1.413069 2.830460 0.000000 5.878530 4.280724 4.925477 4.582713 5.104367 6.056387 5.522039 7.091161 6.489171 4.366221 3.859218 2.449981 4.548113 2.821356 1.411555 2.446181 0.000000 6.520586 5.145860 5.206618 5.623403 5.689892 6.767885 5.747534 7.577852 6.707446 5.138796 4.369130 2.835794 5.150864 2.447655 2.452751 1.413566 1.414821 0.000000 4.662009 5.424088 6.254411 2.663085 2.134979 1.102698 3.297882 2.234615 3.385870 2.711475 4.194011 5.158629 4.962803 6.199826 5.422185 7.277653 6.626355 7.465394 0.000000 5.545135 5.744828 6.626785 2.929721 2.136323 1.107252 3.124165 2.215223 2.931240 2.856124 4.269848 4.715921 5.390436 5.651303 4.742312 6.468448 5.690654 6.487249 1.781209 0.000000 4.799793 5.268705 4.814109 4.056979 2.151181 3.298010 1.104330 3.377211 2.214681 2.852675 2.803632 2.996940 4.275305 3.037335 3.994691 4.049466 4.806075 4.833126 4.185740 3.695259 0.000000 4.243927 5.467815 4.842625 4.187725 2.147984 3.131425 1.109238 2.927610 2.202933 3.016806 3.156024 4.062634 4.268862 4.300490 5.174848 5.536963 6.237233 6.395296 3.710996 3.986704 1.798339 0.000000 5.770448 7.019311 7.129983 4.663287 2.861657 2.187871 2.837096 1.105634 2.194079 4.082868 5.144972 6.106373 6.141330 6.710641 6.767214 7.820307 7.867221 8.344334 2.442948 3.090177 3.903017 2.912700 0.000000 6.888217 7.678330 8.066898 5.009129 3.329788 2.210284 3.411511 1.102438 2.223708 4.585603 5.800611 6.411029 6.992700 7.014094 6.792143 7.888847 7.691286 8.200166 2.793052 2.454356 4.236866 3.977871 1.786948 0.000000 6.570160 7.043749 7.047974 4.929137 2.857843 2.826022 2.186243 2.191205 1.105452 4.080874 4.778505 4.939426 6.245189 5.148855 5.469550 5.838867 6.121978 6.292645 3.899187 2.909335 2.409482 3.077845 3.092169 2.469909 0.000000 6.543860 7.545681 7.161273 5.635790 3.330118 3.410914 2.212771 2.228982 1.102626 4.644637 5.182095 5.697218 6.501275 5.784631 6.544384 6.688645 7.353543 7.421428 4.256227 3.985690 2.767740 2.433949 2.478955 2.736168 1.788233 0.000000 2.662320 3.348740 2.526428 3.317525 2.593667 4.068317 2.550210 4.690540 4.098032 2.189565 1.104430 2.159746 2.096296 2.610896 3.450928 4.019130 4.604812 4.835110 4.461912 4.646995 2.370915 2.423999 4.875746 5.732742 4.581845 4.647237 0.000000 4.680294 4.559077 3.340794 5.074877 4.282170 5.718448 3.760795 6.151917 5.077241 4.013980 2.752731 2.181005 3.646734 1.097210 3.443829 2.177310 3.918426 3.440400 6.384081 6.019373 2.869707 3.868269 6.555395 7.061718 5.171705 5.472575 2.353457 0.000000 4.325397 2.752195 4.164435 2.577759 3.849835 4.668228 4.780771 5.988239 5.817830 2.784131 2.760298 2.176411 3.237796 3.439097 1.095287 3.925725 2.183362 3.448163 4.953306 4.390912 4.477564 5.432545 6.639616 6.645412 5.707184 6.806958 3.809635 4.345123 0.000000 6.837868 6.030107 5.220715 6.650672 6.094482 7.354286 5.635499 7.816837 6.631786 5.804745 4.729924 3.445855 5.573006 2.176902 3.925984 1.095539 3.440876 2.180401 8.147947 7.324914 4.568535 6.037139 8.450362 8.531973 6.327529 7.056289 4.698045 2.503638 5.021238 0.000000 6.598434 4.803402 5.775398 5.016611 5.808766 6.583509 6.372325 7.703052 7.228489 5.038991 4.735142 3.440731 5.310367 3.916894 2.172934 3.439408 1.095549 2.179507 7.094220 6.071778 5.726582 7.150384 8.529434 8.206651 6.787320 8.148977 5.574215 5.013931 2.511022 4.347334 0.000000 7.593941 6.128306 6.197780 6.634583 6.704212 7.715075 6.715441 8.484372 7.572181 6.198324 5.464810 3.931472 6.211066 3.441228 3.444867 2.180062 2.181661 1.095681 8.443969 7.353370 5.765269 7.392561 9.298021 9.037496 7.057162 8.255572 5.909382 4.345832 4.353643 2.513538 2.512385 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14F3NO</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="0.097482"
                                 y3="3.06462"
                                 z3="-0.563226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.717433"
                                 y3="2.279548"
                                 z3="0.81848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.953833"
                                 y3="2.088713"
                                 z3="-1.421886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.845888"
                                 y3="1.152388"
                                 z3="1.725299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.007438"
                                 y3="-0.079487"
                                 z3="0.143212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.209206"
                                 y3="-0.183494"
                                 z3="1.019199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.175717"
                                 y3="-0.82606"
                                 z3="-1.134665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.281494"
                                 y3="-0.787195"
                                 z3="0.085095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.455511"
                                 y3="-1.66336"
                                 z3="-0.892042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.899463"
                                 y3="0.607868"
                                 z3="0.57853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.305679"
                                 y3="0.636072"
                                 z3="-0.399559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.271141"
                                 y3="-0.521582"
                                 z3="-0.118606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.009786"
                                 y3="1.999969"
                                 z3="-0.356052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.733319"
                                 y3="-1.330324"
                                 z3="-1.185833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.705906"
                                 y3="-0.793204"
                                 z3="1.203574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.620623"
                                 y3="-2.40183"
                                 z3="-0.938182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.593855"
                                 y3="-1.862974"
                                 z3="1.44776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.052584"
                                 y3="-2.670758"
                                 z3="0.380627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.469191"
                                 y3="0.810466"
                                 z3="1.419691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.987359"
                                 y3="-0.840788"
                                 z3="1.882192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.297035"
                                 y3="-1.461153"
                                 z3="-1.344709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.317075"
                                 y3="-0.124154"
                                 z3="-1.981869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.80142"
                                 y3="0.016712"
                                 z3="-0.46793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.038709"
                                 y3="-1.364579"
                                 z3="0.640633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.190085"
                                 y3="-2.621787"
                                 z3="-0.409352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.988153"
                                 y3="-1.887357"
                                 z3="-1.831138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.054171"
                                 y3="0.555609"
                                 z3="-1.440615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.415746"
                                 y3="-1.112108"
                                 z3="-2.213159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.34889"
                                 y3="-0.165463"
                                 z3="2.027064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.976542"
                                 y3="-3.01897"
                                 z3="-1.770446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.930633"
                                 y3="-2.064571"
                                 z3="2.470583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.742814"
                                 y3="-3.499255"
                                 z3="0.574768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H14F3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.14040959999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F3NO/c14-13(15,16)11(10-6-2-1-3-7-10)12(18)17-8-4-5-9-17/h1-3,6-7,11H,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,8,9,14,15,6,7,12,11,10,13,1,2,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(14,15,16)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,18.1/rA:32FFFO1NCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s10;s11;s1s2s3s11;s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4976858 0.3314545 0.2496997</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= 9316 NPrTT= 48006 LenC2= 8465 LenP2D= 27837.</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= 208 RedAO= T EigKep= 9.62D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 203 203 203 204 204 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">-931.861404888778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-931.689388270609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.172016618169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.077792870652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.388404600043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.035864110276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041928760376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.162451893905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126587783629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.211835991189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049384097284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.212734283735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000898292546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.212991696602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257412868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213010409209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018712607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213209478552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199069343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213207860968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001617584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213210149640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002288672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213210071644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000077996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213210205479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213210208657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213210208774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213210208757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.213210208787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-932.213210209</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.278177641876e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.953686495125e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.709955996460e+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=240953522.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151246 IEndB=      151246 NGot=   402653184 MDV=   166264223</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264223 LenY=   166220518</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=  21736 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= 402652652 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=240811803.</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= 21736 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= 9.54D-15 1.01D-09 XBig12= 2.24D+02 6.65D+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= 9.54D-15 1.01D-09 XBig12= 5.26D+01 2.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 3.03D-01 5.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 1.78D-04 1.48D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 2.72D-08 1.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 3.42D-12 2.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 1.75D-15 6.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 461 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 143.23 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">156.174 -21.568 134.756 5.708 8.865 138.751</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">230.741 -47.769 237.495 19.445 31.310 293.941</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">PT2127.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T15:01:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-24.29666 -24.29533 -24.29346 -18.73671 -14.04243 -10.14625 -10.00923 -9.95604 -9.95490 -9.94074 -9.93551 -9.92157 -9.91999 -9.91749 -9.91730 -9.91657 -9.91477 -9.91197 -1.18167 -1.10667 -1.10110 -0.95423 -0.87285 -0.79654 -0.75467 -0.73172 -0.68740 -0.68502 -0.67398 -0.61738 -0.58959 -0.55969 -0.55496 -0.54516 -0.51935 -0.51302 -0.50913 -0.48791 -0.47082 -0.46048 -0.44839 -0.42452 -0.40583 -0.40241 -0.40007 -0.39113 -0.38183 -0.38097 -0.37946 -0.37668 -0.37632 -0.35474 -0.35144 -0.34686 -0.33723 -0.33422 -0.33151 -0.32757 -0.32587 -0.32333 -0.31144 -0.30924 -0.30508 -0.23817 -0.23557 -0.21327 -0.20674</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.05643 -0.04852 -0.03018 0.03303 0.04326 0.05314 0.06094 0.07285 0.07631 0.08211 0.09125 0.09542 0.10481 0.11334 0.11516 0.12529 0.12669 0.13322 0.14440 0.15011 0.16054 0.16648 0.17170 0.17926 0.19034 0.19708 0.19892 0.20699 0.21641 0.22470 0.23361 0.23940 0.24549 0.26042 0.26434 0.27018 0.27128 0.27606 0.28770 0.30154 0.30500 0.30889 0.32077 0.32360 0.33596 0.34608 0.34767 0.35690 0.36255 0.36943 0.38569 0.38755 0.38888 0.40133 0.40533 0.41073 0.41885 0.43364 0.43561 0.44430 0.45981 0.46262 0.47274 0.48490 0.49066 0.50862 0.52299 0.52533 0.55859 0.56920 0.59396 0.60884 0.62332 0.63944 0.66478 0.67878 0.68762 0.73191 0.74912 0.76372 0.78818 0.79918 0.81864 0.83742 0.86605 0.87471 0.89134 0.90325 0.90726 0.91859 0.93275 0.94306 0.96645 0.96875 0.97824 0.99706 1.00542 1.01561 1.03458 1.04999 1.07420 1.08611 1.10044 1.10138 1.10971 1.13008 1.15168 1.17473 1.18141 1.20366 1.21181 1.22888 1.23547 1.29139 1.36393 1.37763 1.41591 1.48712 1.53982 1.73952 1.86486 1.89210 2.16633 22.25736 22.36301 22.47435 22.49841 22.54344 22.54901 22.55921 22.60024 22.63314 22.64278 22.66405 22.67998 22.77111 31.51214 41.57980 52.93794 52.95252 53.05608</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 F F O N C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.158344 -0.135504 -0.165354 -0.262749 -0.136156 -0.346709 -0.387703 -0.453201 -0.451835 0.208747 -0.498270 0.472122 0.381308 -0.421128 -0.354337 -0.228916 -0.225127 -0.237610 0.261682 0.236325 0.257542 0.229843 0.226390 0.235266 0.229543 0.233471 0.278097 0.234132 0.285217 0.229929 0.231168 0.232161</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">F F F O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.158344 -0.135504 -0.165354 -0.262749 -0.136156 0.151297 0.099682 0.008455 0.011179 0.208747 -0.220173 0.472122 0.381308 -0.186996 -0.069119 0.001013 0.006042 -0.005449</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">-1.30806590e+00 -2.20341941e+00 -1.04046722e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.56173892e+02 -2.15675138e+01 1.34756037e+02 5.70766103e+00 8.86521322e+00 1.38750999e+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">-13.0859 -7.2088 -4.4627 -0.0006 -0.0005 -0.0003 15.8293 41.3471 56.1715</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">13.9565 41.1425 56.0395 59.7007 75.2399 85.5614 109.1116 148.8028 185.0156 226.1537 239.0795 251.0447 274.3866 277.9706 295.1345 316.9412 404.4830 455.3336 468.6901 485.5147 503.4236 560.0088 568.9652 614.4343 626.7171 687.0067 702.4378 710.7984 753.5069 805.9549 829.1016 853.2942 857.9052 858.7455 865.5736 914.1696 919.1840 929.5831 961.9523 982.0448 989.8952 995.0081 1000.1844 1003.3837 1028.3325 1031.1448 1062.6706 1084.9831 1113.7254 1150.8965 1162.2602 1173.9985 1175.3240 1184.3816 1193.6473 1201.7781 1220.9079 1241.2598 1246.6765 1303.2066 1314.2399 1320.4449 1328.0501 1336.9480 1341.0111 1385.2869 1389.0994 1443.5916 1469.0645 1472.6122 1482.1175 1485.7453 1494.1191 1592.2008 1599.9261 1611.6684 2963.2486 2994.2263 3011.7447 3012.9010 3038.5551 3046.9810 3071.4824 3083.3560 3095.8139 3118.0383 3130.8449 3143.1953 3154.5613 3167.2868</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">4.7414 4.0324 3.5752 8.8013 3.3594 5.1722 5.8099 6.8607 5.9955 4.0624 1.8954 3.1230 5.7063 7.2327 11.8751 8.2404 2.8394 13.2634 15.2967 3.9655 5.4505 6.9699 1.9402 6.4556 7.2751 7.5079 2.5053 2.3410 2.0078 2.8351 4.4997 2.6969 1.9016 1.6912 1.9261 2.4849 1.4677 1.4414 2.1526 1.4480 4.5273 2.7863 2.3719 2.0950 2.5752 4.2865 1.8712 1.6236 1.5739 2.5052 1.4565 1.1554 1.5926 2.0943 1.1518 4.9123 1.3310 1.6533 1.4538 1.3429 1.2258 1.5039 1.4344 1.5198 1.3189 7.6833 5.0361 2.1649 1.0883 1.0933 2.0834 1.1190 1.0961 6.9891 7.2806 6.0420 1.0645 1.0661 1.0677 1.0611 1.0843 1.0962 1.0977 1.1007 1.1053 1.0878 1.0869 1.0919 1.0961 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0005 0.0040 0.0066 0.0185 0.0112 0.0223 0.0408 0.0895 0.1209 0.1224 0.0638 0.1160 0.2531 0.3293 0.6094 0.4877 0.2737 1.6202 1.9798 0.5507 0.8139 1.2879 0.3701 1.4359 1.6836 2.0878 0.7283 0.6969 0.6717 1.0850 1.8224 1.1569 0.8246 0.7348 0.8503 1.2235 0.7306 0.7338 1.1736 0.8227 2.6138 1.6253 1.3980 1.2427 1.6045 2.6853 1.2450 1.1261 1.1502 1.9551 1.1592 0.9383 1.2962 1.7309 0.9669 4.1801 1.1689 1.5008 1.3312 1.3438 1.2474 1.5450 1.4906 1.6006 1.3974 8.6872 5.7254 2.6581 1.3838 1.3969 2.6964 1.4554 1.4417 10.4393 10.9803 9.2465 5.5070 5.6316 5.7061 5.6749 5.8982 5.9962 6.1016 6.1652 6.2413 6.2313 6.2774 6.3558 6.4264 6.5103</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">1.5348 0.0054 0.2636 0.0652 1.2013 0.0345 0.1415 3.2640 0.2375 5.6092 0.7707 2.3747 5.2586 0.1247 0.7658 9.3051 0.0158 1.4513 0.9307 4.8610 3.7060 29.0156 1.4398 0.1484 32.9105 5.5420 13.8031 53.2032 56.1260 8.5984 14.9079 3.5287 11.0533 4.1968 5.2929 6.4688 0.5997 1.6985 13.5906 3.6877 2.2890 16.1795 75.0950 62.0003 10.8101 176.3113 6.4355 18.7375 1.9218 21.1179 4.5112 8.9836 25.4853 40.3018 4.5575 127.2213 22.1173 28.5627 2.3852 2.9525 1.6471 24.2367 7.4838 10.2102 24.6346 15.0372 180.7392 12.1945 9.6664 17.1117 16.6633 3.5470 5.5928 100.2909 192.8231 5.4704 40.3143 20.9880 26.5645 23.0907 11.9304 16.4455 14.3967 24.5563 50.4256 7.9259 1.9193 20.0886 13.2340 21.3867</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">9 9 9 8 7 6 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</array>
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-931.965719</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-931.949179</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-931.948235</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-932.012259</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">62.260</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">134.750</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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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">42.533</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.323</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">163.904</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">56.298</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">58.895</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.349</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.203</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</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:cv.vib">1.974</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.011</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.759</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.285</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.687</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.277</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.909</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.781</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.810</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                        </list>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.546</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.444</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.326</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.460</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.946</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.349</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.780</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.320</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.741</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.282</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.695</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.242</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.650</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.118</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.524</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.098</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.506</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.001</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.425</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.370874e-92</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-92.430774</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-212.829721</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.255325e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.407093</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">49.291652</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.368474e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.566407</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.119711</scalar>
                     </list>
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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>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.162037e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.209615</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.903338</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.427632e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.631070</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.268603</scalar>
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                  </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">-3.3248 -5.6005 -2.6446</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0295</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.0859 -109.7253 -102.4934</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3308 4.4968 -1.8274</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3489 -8.2904 -1.0585 -4.3308 4.4968 -1.8274</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.1603 14.9746 -12.2780 11.4291 -21.2150 7.9614 7.7299 -4.3794 -3.5086 3.0107</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3244.8352 -1811.1339 -713.3103 8.6457 -1.0249 -9.1932 1.6922 18.3693 -22.2108 -774.2819 -645.3688 -418.2751 -8.8188 0.7066 -2.9950</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-932.2132102</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.797E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.053E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2474913</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2640309</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14F3N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1301682 -2.2051347 1.2283184</array>
                  <array dataType="xsd:double"
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                        <array dataType="xsd:double" id="a1.59" size="3">0.000022305 -0.000013038 -0.000000737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000018082 -0.000049269 -0.000027310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000006884 0.000000249 0.000009064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000011580 -0.000009947 0.000014293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000004074 -0.000003492 0.000023714</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.478325"
                        y3="2.378202"
                        z3="-1.043508"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.826728"
                        y3="2.336195"
                        z3="1.189963"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.054161"
                        y3="1.059263"
                        z3="-1.75789"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.069713"
                        y3="-0.136833"
                        z3="-0.052685"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.301972"
                        y3="-0.359375"
                        z3="-0.861653"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.136482"
                        y3="-0.81304"
                        z3="1.272812"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.294151"
                        y3="-0.963594"
                        z3="0.156829"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.375504"
                        y3="-1.732493"
                        z3="1.141508"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.024145"
                        y3="0.582823"
                        z3="-0.580369"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.220486"
                        y3="0.736163"
                        z3="0.334618"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.237413"
                        y3="-0.381549"
                        z3="0.074246"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.842002"
                        y3="2.131564"
                        z3="0.17826"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.793432"
                        y3="-1.097798"
                        z3="1.162582"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.626705"
                        y3="-0.708175"
                        z3="-1.24966"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.72895"
                        y3="-2.131933"
                        z3="0.934252"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.562923"
                        y3="-1.740335"
                        z3="-1.474666"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.115443"
                        y3="-2.455824"
                        z3="-0.386311"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.636789"
                        y3="0.592818"
                        z3="-1.305689"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.081935"
                        y3="-1.054371"
                        z3="-1.695063"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.213988"
                        y3="-1.38507"
                        z3="1.476112"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.279539"
                        y3="-0.070112"
                        z3="2.083985"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.833986"
                        y3="-0.157555"
                        z3="0.687212"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.0412"
                        y3="-1.614175"
                        z3="-0.326939"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.077374"
                        y3="-2.702273"
                        z3="0.702567"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.851182"
                        y3="-1.928329"
                        z3="2.116784"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.086525"
                        y3="0.699028"
                        z3="1.394868"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.510723"
                        y3="-0.835756"
                        z3="2.18985"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.197067"
                        y3="-0.151837"
                        z3="-2.089632"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.157281"
                        y3="-2.677236"
                        z3="1.782416"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.864031"
                        y3="-1.984486"
                        z3="-2.499338"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.842822"
                        y3="-3.255358"
                        z3="-0.565707"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.14040959999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14F3NO/c14-13(15,16)11(10-6-2-1-3-7-10)12(18)17-8-4-5-9-17/h1-3,6-7,11H,4-5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,8,9,14,15,6,7,12,11,10,13,1,2,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(14,15,16)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,18.1/rA:32FFFO1NCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s10;s11;s1s2s3s11;s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
