<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000094523</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-2.2635"
                        y3="2.5010"
                        z3="-0.2680"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.8715"
                        y3="1.3987"
                        z3="-1.2437"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.8703"
                        y3="1.6340"
                        z3="0.9234"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.7886"
                        y3="-2.2142"
                        z3="0.2382"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.7664"
                        y3="-3.3552"
                        z3="0.3632"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.4045"
                        y3="0.1352"
                        z3="-0.0211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.9950"
                        y3="0.1576"
                        z3="-0.0215"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.1193"
                        y3="-1.1175"
                        z3="0.1267"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.1589"
                        y3="1.3661"
                        z3="-0.1544"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8248"
                        y3="0.2143"
                        z3="-0.0236"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1176"
                        y3="-0.9821"
                        z3="0.1041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2777"
                        y3="-1.0270"
                        z3="0.1070"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.3155"
                        y3="1.3677"
                        z3="-0.1506"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0838"
                        y3="1.3968"
                        z3="-0.1518"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2932"
                        y3="0.1681"
                        z3="-0.0163"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.3551"
                        y3="-1.7477"
                        z3="-1.2324"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.4134"
                        y3="1.9732"
                        z3="1.2120"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.9046"
                        y3="-1.0179"
                        z3="0.1124"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.0825"
                        y3="1.4372"
                        z3="-0.1520"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.1727"
                        y3="-2.2886"
                        z3="0.2484"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.6534"
                        y3="-1.8146"
                        z3="0.8305"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.1035"
                        y3="-0.9180"
                        z3="0.5716"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.7185"
                        y3="2.0857"
                        z3="-0.8517"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.1366"
                        y3="1.1386"
                        z3="-0.6002"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.7398"
                        y3="-2.0035"
                        z3="0.1942"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.8139"
                        y3="2.3272"
                        z3="-0.2356"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.4510"
                        y3="2.4028"
                        z3="-0.2539"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.4145"
                        y3="-2.0010"
                        z3="-1.7314"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.9378"
                        y3="-2.6683"
                        z3="-1.1260"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.9099"
                        y3="-1.0730"
                        z3="-1.8932"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.4806"
                        y3="2.2514"
                        z3="1.7123"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.9451"
                        y3="1.2741"
                        z3="1.8662"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.0257"
                        y3="2.8756"
                        z3="1.1161"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.9885"
                        y3="-1.0834"
                        z3="0.1210"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 F 3 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.15050959999985</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/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,8,9,13,14,12,18,7,10,15,11,20,19,1,2,3,6,5,4/E:(1,2)(3,4)(15,16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:34FFFOO1NC3CCC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;;s4s10;s7s11;s7;s10s13;s10;s8;s9;s15;s1s2s3s15;s4s5s18;s8;s8;s9;s9;s12;s13;s14;s16;s16;s16;s17;s17;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-928.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=000094523.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000094523</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">19 19 19 16 16 14 12 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="34">18.9984033 18.9984033 18.9984033 15.9949146 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 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="34">1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="35">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 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 15 15 16 16 16 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">19 19 19 11 20 20 7 8 9 12 13 16 21 22 17 23 24 11 14 15 12 25 14 26 27 18 19 28 29 30 31 32 33 20 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3475 1.3475 1.3475 1.4094 1.3861 1.2261 1.4097 1.4498 1.4498 1.3908 1.3938 1.5165 1.0947 1.0984 1.5167 1.0945 1.0984 1.3956 1.4014 1.4691 1.396 1.0838 1.3996 1.0846 1.0758 1.3405 1.5007 1.0945 1.0947 1.0953 1.0944 1.0952 1.0947 1.4727 1.0859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">11 7 7 8 6 6 12 6 6 6 16 16 21 6 6 6 17 17 23 11 11 14 4 4 10 7 7 11 7 7 14 10 10 13 10 10 18 8 8 8 28 28 29 9 9 9 31 31 32 15 15 20 1 1 1 2 2 3 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">20 8 9 9 12 13 13 16 21 22 21 22 22 17 23 24 23 24 24 14 15 15 10 12 12 11 25 25 14 26 26 13 27 27 18 19 19 28 29 30 29 30 30 31 32 33 32 33 33 20 34 34 2 3 15 3 15 15 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">121.5355 120.4453 120.4479 119.1037 120.1405 120.0841 119.7754 110.1418 113.9491 109.0343 112.1929 107.4072 103.6865 110.1399 114.0404 108.944 112.2282 107.4095 103.6366 117.6319 118.6235 123.7446 121.1231 116.586 122.291 119.2023 123.7063 117.083 120.3669 123.4569 116.1665 120.7327 128.118 111.1484 118.9576 119.9109 121.1314 111.7859 110.1891 111.3124 107.887 107.6266 107.8814 111.75 111.3522 110.1747 107.637 107.8916 107.8773 123.0643 120.6223 116.3134 107.9795 107.9823 110.8383 107.9633 110.9197 111.0286 122.0658 116.696 121.2382</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">20 20 11 11 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 13 13 6 6 12 12 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 14 14 15 15 11 11 15 15 11 11 14 14 4 4 10 10 7 7 26 26 10 10 19 19 10 10 10 18 18 18 15 15 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">11 11 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">10 12 5 18 12 13 12 13 16 21 22 16 21 22 17 23 24 17 23 24 11 25 11 25 14 26 14 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 12 4 12 13 27 13 27 18 19 18 19 7 25 7 25 10 27 10 27 20 34 20 34 1 2 3 1 2 3 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">0.0185 179.9893 179.9283 -0.0032 -0.6387 179.3541 -179.9893 0.0036 89.1031 -37.9922 -153.2763 -91.5377 141.367 26.0829 89.0931 -38.1212 -153.3382 -90.2661 142.5196 27.3026 -179.9973 -1.0883 0.0099 178.9189 179.9969 -1.1863 -0.0102 178.8065 -62.8353 177.2052 57.5606 65.2319 -54.7276 -174.3722 178.5418 58.5824 -61.0622 -62.8962 57.5159 177.1716 65.3194 -174.2685 -54.6128 178.5891 -60.9988 58.6569 179.9687 -0.0003 -0.0176 -179.9867 0.0001 -179.6237 179.9857 0.3619 0.0015 -179.9868 -179.984 0.0277 -179.9751 1.0443 -0.0047 -178.9853 0.0052 179.6878 -178.8949 0.7877 0.014 -179.9896 -179.9978 -0.0015 -0.0037 119.9359 -120.0188 -179.9917 -60.0521 59.9932 -0.0134 -179.9455 179.9901 0.058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 9547 LenP2D= 30936.</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= 228 RedAO= T EigKep= 2.40D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 8 out of a maximum of 186</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="96">0.00539 0.00546 0.00737 0.01033 0.01047 0.01175 0.01354 0.01539 0.01675 0.01825 0.01952 0.02027 0.02046 0.02082 0.02098 0.02124 0.02152 0.02178 0.02209 0.02437 0.04185 0.04459 0.05045 0.05487 0.05508 0.05628 0.05646 0.05711 0.05725 0.09683 0.09712 0.09917 0.11051 0.12148 0.13009 0.13130 0.14963 0.15995 0.15999 0.16000 0.16000 0.16000 0.16024 0.16080 0.16228 0.16432 0.21936 0.22465 0.22591 0.23321 0.23702 0.24622 0.24940 0.24989 0.25000 0.25000 0.25001 0.25058 0.25152 0.27031 0.30049 0.30693 0.30820 0.31130 0.32947 0.33865 0.33937 0.34207 0.34220 0.34274 0.34281 0.34287 0.34303 0.34372 0.34816 0.35182 0.35362 0.35494 0.35718 0.36345 0.38261 0.38297 0.40609 0.41670 0.42735 0.42989 0.45253 0.46030 0.46830 0.47999 0.50608 0.55320 0.55552 0.56055 0.66036 0.90334</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.43073148D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00258694 0.00000268 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000168 0.00000040 0.00000040</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">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 R34 R35 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 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="176">2.66478 2.68584 2.68588 2.64729 2.74967 2.35480 2.62277 2.79980 2.79917 2.69653 2.72606 2.92089 2.08802 2.08922 2.92076 2.08747 2.08937 2.71846 2.70805 2.73366 2.64391 2.06252 2.63335 2.06445 2.05988 2.62517 2.86663 2.08527 2.08864 2.08782 2.08560 2.08773 2.08892 2.74397 2.06405 2.13159 2.12141 2.12928 2.03249 2.12012 2.12008 2.04298 1.97871 1.90938 1.87573 1.92830 1.91318 1.85366 1.97831 1.91261 1.87500 1.92904 1.91282 1.85098 2.01617 2.03444 2.23258 2.12664 2.00616 2.15035 2.10316 2.13862 2.04130 2.12378 2.09773 2.06158 2.12989 2.08967 2.06359 2.12087 2.17470 1.98762 1.94338 1.92471 1.93535 1.88858 1.88345 1.88655 1.94182 1.93531 1.92639 1.88188 1.89082 1.88579 2.14478 2.12018 2.01822 1.84457 1.84453 2.02752 1.84334 1.94528 1.94577 2.04481 2.00805 2.23032 -0.00348 -3.13682 -3.14138 0.00151 -0.07315 3.06564 3.07083 -0.07356 1.50386 -0.65692 -2.66233 -1.64000 2.48241 0.47700 1.51521 -0.64868 -2.65219 -1.62411 2.49518 0.49168 3.13460 -0.02243 -0.00431 3.12184 3.14150 -0.01522 -0.00278 3.12369 -1.06339 3.12304 1.03403 1.08701 -1.00974 -3.09875 3.12395 1.02720 -1.06181 -1.06111 1.03326 3.12239 1.09380 -3.09501 -1.00589 3.12769 -1.06112 1.02801 -3.13864 -0.00599 0.00318 3.13583 -0.00131 -3.13384 3.14002 0.00749 -0.00112 -3.14117 3.14074 0.00069 -3.14103 0.01517 0.00894 -3.11805 0.00564 3.13831 -3.12113 0.01153 -0.00071 -3.14125 3.13949 -0.00105 0.00167 2.11558 -2.11259 -3.13848 -1.02457 1.03045 0.00056 -3.13958 3.14116 0.00103</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">0.00000 -0.00002 -0.00001 0.00010 -0.00007 0.00006 0.00043 -0.00021 -0.00020 0.00021 0.00005 0.00008 0.00003 0.00004 0.00008 0.00003 0.00004 0.00010 -0.00016 0.00008 0.00004 -0.00006 0.00011 -0.00006 0.00002 -0.00008 0.00042 0.00003 0.00001 0.00003 0.00003 0.00003 0.00001 0.00003 0.00005 -0.00004 0.00011 0.00010 -0.00021 0.00005 0.00014 -0.00019 0.00006 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00010 -0.00012 0.00021 0.00008 -0.00013 0.00005 0.00006 0.00004 -0.00010 0.00007 0.00005 -0.00012 0.00011 0.00004 -0.00014 0.00001 0.00039 -0.00040 -0.00005 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00010 0.00007 -0.00017 -0.00003 -0.00002 0.00021 0.00004 -0.00009 -0.00011 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00005 -0.00005 -0.00006 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00006 -0.00002 0.00001 0.00006 -0.00002 0.00003 -0.00004 0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="176">0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00003 0.00000 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00009 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00004 0.00003 -0.00005 -0.00001 0.00007 -0.00001 -0.00003 0.00003 -0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00008 -0.00006 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00005 0.00001 0.00001 0.00004 0.00001 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00005 0.00011 0.00021 -0.00015 0.00048 0.00041 0.00049 0.00042 0.00033 0.00025 0.00029 0.00033 0.00025 0.00028 0.00027 0.00019 0.00022 0.00027 0.00020 0.00023 -0.00005 0.00001 0.00002 0.00007 0.00002 0.00005 -0.00005 -0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00007 0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00007 -0.00008 -0.00003 -0.00004 -0.00004 -0.00009 0.00003 -0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 0.00005 0.00007 0.00003 0.00004 0.00006 0.00002 0.00015 -0.00025 0.00014 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">-0.00008 -0.00020 -0.00018 0.00020 0.00010 -0.00002 0.00100 -0.00063 -0.00060 0.00044 0.00009 0.00028 0.00014 0.00016 0.00029 0.00013 0.00015 0.00009 -0.00060 0.00000 0.00016 -0.00015 0.00034 -0.00014 0.00019 -0.00021 0.00135 0.00010 0.00004 0.00011 0.00010 0.00010 0.00004 0.00016 0.00020 -0.00016 0.00035 0.00029 -0.00065 0.00011 0.00043 -0.00053 0.00042 0.00020 -0.00003 0.00001 -0.00012 -0.00054 0.00046 0.00013 -0.00005 0.00005 -0.00019 -0.00047 -0.00011 -0.00029 0.00041 0.00035 -0.00034 -0.00001 0.00025 0.00032 -0.00057 0.00017 0.00051 -0.00069 0.00023 0.00050 -0.00073 0.00000 0.00091 -0.00091 -0.00028 0.00008 0.00012 0.00006 0.00000 0.00003 -0.00022 0.00013 0.00001 0.00000 0.00003 0.00005 0.00036 0.00059 -0.00095 0.00025 0.00029 0.00026 0.00022 -0.00043 -0.00052 0.00021 -0.00026 0.00006 -0.00006 -0.00016 0.00059 -0.00027 -0.00269 -0.00245 -0.00293 -0.00269 -0.00044 -0.00090 -0.00035 -0.00021 -0.00067 -0.00013 -0.00044 -0.00094 -0.00044 -0.00067 -0.00117 -0.00067 0.00023 -0.00037 0.00000 -0.00060 -0.00003 -0.00069 0.00020 -0.00046 -0.00046 -0.00040 -0.00056 0.00012 0.00017 0.00001 -0.00061 -0.00055 -0.00071 -0.00071 -0.00077 -0.00061 -0.00016 -0.00022 -0.00006 -0.00081 -0.00087 -0.00071 0.00005 0.00016 0.00025 0.00036 0.00006 0.00020 -0.00017 -0.00003 -0.00010 -0.00057 0.00013 -0.00034 -0.00008 0.00048 -0.00018 0.00038 -0.00024 -0.00037 0.00040 0.00026 -0.00025 -0.00009 0.00017 0.00033 0.00279 0.00298 0.00264 0.00236 0.00254 0.00220 0.00042 -0.00054 0.00028 -0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">-0.00008 -0.00021 -0.00018 0.00022 0.00006 -0.00001 0.00101 -0.00065 -0.00062 0.00045 0.00009 0.00032 0.00017 0.00017 0.00032 0.00016 0.00015 0.00010 -0.00061 0.00005 0.00017 -0.00015 0.00037 -0.00014 0.00020 -0.00021 0.00144 0.00011 0.00004 0.00012 0.00011 0.00011 0.00005 0.00018 0.00022 -0.00017 0.00033 0.00027 -0.00060 0.00010 0.00044 -0.00053 0.00049 0.00019 -0.00007 0.00004 -0.00017 -0.00055 0.00052 0.00013 -0.00008 0.00008 -0.00024 -0.00047 -0.00012 -0.00032 0.00044 0.00038 -0.00038 0.00000 0.00024 0.00033 -0.00058 0.00017 0.00052 -0.00070 0.00024 0.00053 -0.00077 -0.00001 0.00099 -0.00098 -0.00027 0.00010 0.00011 0.00005 -0.00001 0.00003 -0.00021 0.00013 0.00003 -0.00001 0.00002 0.00004 0.00040 0.00061 -0.00101 0.00026 0.00030 0.00030 0.00023 -0.00046 -0.00056 0.00023 -0.00027 0.00004 -0.00001 -0.00005 0.00079 -0.00042 -0.00221 -0.00204 -0.00245 -0.00228 -0.00011 -0.00065 -0.00007 0.00012 -0.00043 0.00016 -0.00018 -0.00075 -0.00021 -0.00040 -0.00098 -0.00044 0.00018 -0.00036 0.00002 -0.00052 -0.00001 -0.00063 0.00015 -0.00047 -0.00047 -0.00043 -0.00059 0.00016 0.00021 0.00004 -0.00059 -0.00054 -0.00071 -0.00073 -0.00081 -0.00065 -0.00012 -0.00019 -0.00003 -0.00080 -0.00087 -0.00071 0.00008 0.00012 0.00031 0.00036 0.00005 0.00024 -0.00021 -0.00003 -0.00017 -0.00064 0.00010 -0.00037 -0.00012 0.00039 -0.00016 0.00035 -0.00019 -0.00036 0.00041 0.00024 -0.00029 -0.00012 0.00014 0.00031 0.00284 0.00305 0.00267 0.00240 0.00260 0.00222 0.00058 -0.00079 0.00041 -0.00096</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">2.66470 2.68563 2.68569 2.64751 2.74973 2.35479 2.62378 2.79915 2.79855 2.69698 2.72615 2.92121 2.08818 2.08939 2.92108 2.08762 2.08952 2.71857 2.70744 2.73371 2.64408 2.06236 2.63372 2.06431 2.06007 2.62496 2.86807 2.08537 2.08869 2.08794 2.08570 2.08784 2.08897 2.74415 2.06427 2.13142 2.12174 2.12955 2.03189 2.12022 2.12051 2.04245 1.97920 1.90957 1.87566 1.92834 1.91300 1.85311 1.97883 1.91273 1.87491 1.92912 1.91257 1.85051 2.01605 2.03412 2.23302 2.12701 2.00578 2.15036 2.10340 2.13895 2.04073 2.12395 2.09825 2.06088 2.13013 2.09020 2.06282 2.12085 2.17570 1.98664 1.94311 1.92481 1.93546 1.88863 1.88344 1.88658 1.94161 1.93544 1.92642 1.88187 1.89085 1.88583 2.14518 2.12079 2.01721 1.84483 1.84483 2.02782 1.84357 1.94482 1.94522 2.04504 2.00778 2.23037 -0.00349 -3.13687 -3.14058 0.00109 -0.07536 3.06360 3.06839 -0.07584 1.50375 -0.65757 -2.66239 -1.63988 2.48198 0.47716 1.51503 -0.64944 -2.65240 -1.62451 2.49421 0.49124 3.13478 -0.02280 -0.00429 3.12132 3.14149 -0.01585 -0.00262 3.12322 -1.06387 3.12261 1.03343 1.08717 -1.00954 -3.09871 3.12337 1.02666 -1.06252 -1.06185 1.03246 3.12174 1.09367 -3.09521 -1.00592 3.12689 -1.06199 1.02730 -3.13856 -0.00587 0.00350 3.13619 -0.00125 -3.13361 3.13981 0.00746 -0.00129 3.14137 3.14084 0.00032 -3.14114 0.01556 0.00878 -3.11770 0.00545 3.13794 -3.12072 0.01177 -0.00100 -3.14137 3.13963 -0.00074 0.00452 2.11862 -2.10992 -3.13608 -1.02197 1.03267 0.00113 -3.14037 3.14157 0.00007</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">0.000432 0.000088 0.009293 0.002588</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">-2.575151e-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="35">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 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 15 15 16 16 16 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">19 19 19 11 20 20 7 8 9 12 13 16 21 22 17 23 24 11 14 15 12 25 14 26 27 18 19 28 29 30 31 32 33 20 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4101 1.4213 1.4213 1.4009 1.4551 1.2461 1.3879 1.4816 1.4813 1.4269 1.4426 1.5457 1.1049 1.1056 1.5456 1.1046 1.1056 1.4385 1.433 1.4466 1.3991 1.0914 1.3935 1.0925 1.09 1.3892 1.517 1.1035 1.1053 1.1048 1.1036 1.1048 1.1054 1.452 1.0922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-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 =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">11 7 7 8 6 6 12 6 6 6 16 16 21 6 6 6 17 17 23 11 11 14 4 4 10 7 7 11 7 7 14 10 10 13 10 10 18 8 8 8 28 28 29 9 9 9 31 31 32 15 15 20 1 1 1 2 2 3 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">20 8 9 9 12 13 13 16 21 22 21 22 22 17 23 24 23 24 24 14 15 15 10 12 12 11 25 25 14 26 26 13 27 27 18 19 19 28 29 30 29 30 30 31 32 33 32 33 33 20 34 34 2 3 15 3 15 15 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">122.131 121.5478 121.999 116.4531 121.474 121.4714 117.0544 113.3718 109.3993 107.4716 110.4836 109.6169 106.207 113.3487 109.5842 107.4294 110.5259 109.5964 106.0534 115.518 116.5647 127.9174 121.8474 114.9447 123.2061 120.5022 122.5342 116.9581 121.6836 120.1909 118.1201 122.0337 119.7291 118.2353 121.5166 124.6013 113.882 111.3473 110.2776 110.8873 108.2075 107.9137 108.0914 111.2583 110.8849 110.3741 107.8239 108.3362 108.0477 122.8871 121.4774 115.6355 105.6859 105.684 116.1685 105.6158 111.4563 111.4846 117.1588 115.053 127.7882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-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 =   -0.0002|-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 =    0.0|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">20 20 11 11 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 13 13 6 6 12 12 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 14 14 15 15 11 11 15 15 11 11 14 14 4 4 10 10 7 7 26 26 10 10 19 19 10 10 10 18 18 18 15 15 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">11 11 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">10 12 5 18 12 13 12 13 16 21 22 16 21 22 17 23 24 17 23 24 11 25 11 25 14 26 14 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 12 4 12 13 27 13 27 18 19 18 19 7 25 7 25 10 27 10 27 20 34 20 34 1 2 3 1 2 3 4 5 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-0.1992 -179.7265 -179.9877 0.0865 -4.1912 175.6482 175.9458 -4.2148 86.1647 -37.6387 -152.54 -93.9651 142.2316 27.3302 86.8152 -37.1669 -151.9592 -93.0544 142.9635 28.1712 179.5994 -1.2854 -0.2469 178.8683 179.9946 -0.8718 -0.1591 178.9745 -60.9279 178.9369 59.2454 62.2812 -57.854 -177.5455 178.9894 58.8542 -60.8372 -60.7972 59.2017 178.8997 62.6699 -177.3312 -57.6332 179.2036 -60.7975 58.9006 -179.831 -0.3432 0.1822 179.67 -0.075 -179.556 179.91 0.429 -0.0642 180.0243 179.9509 0.0395 -179.9677 0.8692 0.5122 -178.651 0.3232 179.8117 -178.8277 0.6608 -0.0407 -179.9806 179.8796 -0.0603 0.0959 121.2136 -121.0422 -179.8215 -58.7038 59.0404 0.032 -179.8844 179.9752</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-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 =   -0.0001|-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|-DE/DX =    0.0|-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 =    0.0001|-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="-2.2635"
                                 y3="2.5010"
                                 z3="-0.2680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.8715"
                                 y3="1.3987"
                                 z3="-1.2437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.8703"
                                 y3="1.6340"
                                 z3="0.9234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.7886"
                                 y3="-2.2142"
                                 z3="0.2382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.7664"
                                 y3="-3.3552"
                                 z3="0.3632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.4045"
                                 y3="0.1352"
                                 z3="-0.0211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.9950"
                                 y3="0.1576"
                                 z3="-0.0215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.1193"
                                 y3="-1.1175"
                                 z3="0.1267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.1589"
                                 y3="1.3661"
                                 z3="-0.1544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.8248"
                                 y3="0.2143"
                                 z3="-0.0236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1176"
                                 y3="-0.9821"
                                 z3="0.1041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2777"
                                 y3="-1.0270"
                                 z3="0.1070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.3155"
                                 y3="1.3677"
                                 z3="-0.1506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.0838"
                                 y3="1.3968"
                                 z3="-0.1518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.2932"
                                 y3="0.1681"
                                 z3="-0.0163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.3551"
                                 y3="-1.7477"
                                 z3="-1.2324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.4134"
                                 y3="1.9732"
                                 z3="1.2120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.9046"
                                 y3="-1.0179"
                                 z3="0.1124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.0825"
                                 y3="1.4372"
                                 z3="-0.1520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.1727"
                                 y3="-2.2886"
                                 z3="0.2484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.6534"
                                 y3="-1.8146"
                                 z3="0.8305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.1035"
                                 y3="-0.9180"
                                 z3="0.5716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.7185"
                                 y3="2.0857"
                                 z3="-0.8517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.1366"
                                 y3="1.1386"
                                 z3="-0.6002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.7398"
                                 y3="-2.0035"
                                 z3="0.1942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.8139"
                                 y3="2.3272"
                                 z3="-0.2356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.4510"
                                 y3="2.4028"
                                 z3="-0.2539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.4145"
                                 y3="-2.0010"
                                 z3="-1.7314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.9378"
                                 y3="-2.6683"
                                 z3="-1.1260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.9099"
                                 y3="-1.0730"
                                 z3="-1.8932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.4806"
                                 y3="2.2514"
                                 z3="1.7123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.9451"
                                 y3="1.2741"
                                 z3="1.8662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.0257"
                                 y3="2.8756"
                                 z3="1.1161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.9885"
                                 y3="-1.0834"
                                 z3="0.1210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.15050959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,8,9,13,14,12,18,7,10,15,11,20,19,1,2,3,6,5,4/E:(1,2)(3,4)(15,16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:34FFFOO1NC3CCC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;;s4s10;s7s11;s7;s10s13;s10;s8;s9;s15;s1s2s3s15;s4s5s18;s8;s8;s9;s9;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.180073 0.000000 2.180121 2.179837 0.000000 4.966355 4.975274 4.977451 0.000000 5.911548 5.138379 5.140480 2.286744 0.000000 6.146885 7.485410 7.487403 4.813419 7.100041 0.000000 4.866940 6.119634 6.121629 3.666239 5.929476 1.409678 0.000000 7.347752 8.488942 8.487590 5.030175 7.244039 1.449842 2.482034 0.000000 6.522892 8.104009 8.105645 6.119676 8.397521 1.449829 2.482055 2.499771 0.000000 2.712671 3.489101 3.491050 2.442839 4.081759 4.230040 2.820371 5.122539 5.116739 0.000000 4.107959 4.645055 4.647364 1.409360 3.565793 3.697191 2.403699 4.239123 4.885624 1.395640 0.000000 5.012734 5.850015 5.852293 2.386682 4.673425 2.427014 1.390794 2.843109 3.754540 2.445074 1.396025 0.000000 3.755981 5.301019 5.302538 4.172339 6.263520 2.428940 1.393818 3.756915 2.843403 2.434614 2.764093 2.408812 0.000000 2.446191 3.941944 3.943336 3.699752 5.481156 3.711732 2.423634 4.905641 4.242812 1.401365 2.392863 2.792036 1.399603 0.000000 2.346627 2.347747 2.349286 2.829124 3.575134 5.697797 4.288216 6.541664 6.563830 1.469145 2.463877 3.767598 3.805232 2.531701 0.000000 7.923849 8.807775 9.150988 5.370096 7.473002 2.432324 3.265964 1.516544 3.300959 5.669392 4.730478 3.432753 4.484995 5.546117 7.024890 0.000000 6.859298 8.660259 8.295663 6.748586 8.981193 2.432418 3.265974 3.288890 1.516704 5.662082 5.521884 4.478263 3.438065 4.734659 7.053055 4.452369 0.000000 3.596995 2.934938 2.936473 2.434012 2.354776 6.414998 5.040418 7.024621 7.459737 2.421235 2.787242 4.182313 4.854843 3.722565 1.340511 7.419187 7.981787 0.000000 1.347549 1.347521 1.347533 4.329775 4.830367 6.617666 5.237882 7.646574 7.241749 2.570833 3.835262 5.015048 4.398549 2.998972 1.500674 8.162643 7.637821 2.475696 0.000000 4.818214 4.325328 4.327154 1.386136 1.226089 6.087084 4.840089 6.401215 7.321765 2.855753 2.439508 3.676532 5.069050 4.255095 2.473856 6.715468 7.903681 1.472702 3.856117 0.000000 7.405458 8.441074 8.276928 4.499096 6.618584 2.142170 2.713995 1.094690 3.367850 4.990010 3.929523 2.605325 4.068829 5.024407 6.325363 2.180003 3.882083 6.645131 7.543995 5.874262 0.000000 8.164997 9.445265 9.336249 6.042196 8.241280 2.084976 3.342373 1.098356 2.576132 6.064743 5.242380 3.855448 4.482738 5.726228 7.499094 2.122009 3.040623 8.021877 8.548752 7.411214 1.724445 0.000000 6.024741 7.631103 7.806721 6.323842 8.551801 2.143115 2.716110 3.373188 1.094534 4.982917 5.004060 4.070075 2.604126 3.927076 6.365188 3.904504 2.180459 7.377484 6.867586 7.419633 4.248103 3.600864 0.000000 7.531797 9.034800 9.148280 6.859459 9.142198 2.083828 3.341692 2.579393 1.098358 6.060123 5.709643 4.481190 3.854275 5.245980 7.515633 3.056329 2.122179 8.355788 8.236726 8.117370 3.601135 2.367238 1.723734 0.000000 6.044052 6.717828 6.725798 2.537545 4.707599 2.718753 2.186780 2.539995 4.162664 3.397535 2.121629 1.083832 3.415246 3.873922 4.585329 2.990053 4.898795 4.748531 5.934041 3.923248 2.025445 3.554605 4.661622 4.694903 0.000000 4.081231 5.848261 5.842426 5.255645 7.323072 2.716778 2.187647 4.160780 2.535613 3.387038 3.846759 3.414022 1.084559 2.115167 4.645221 4.904704 2.996375 5.794397 4.977331 6.118239 4.655624 4.690881 2.016284 3.547681 4.352606 0.000000 1.815213 3.699695 3.697121 4.655408 6.236702 4.478960 3.328340 5.781437 4.726079 2.232106 3.420068 3.857743 2.050031 1.075777 2.905863 6.425162 5.098608 4.225579 2.804917 5.022528 5.984019 6.523928 4.224056 5.739286 4.941243 2.266235 0.000000 7.392512 8.054912 8.563265 4.646593 6.665188 2.736526 3.098111 2.174822 3.791889 5.078957 4.108886 2.982332 4.272338 5.126235 6.342271 1.094482 5.045361 6.655607 7.518426 5.934570 2.579758 3.054410 4.191349 3.755307 2.551972 4.851047 6.043058 0.000000 8.905984 9.703510 10.014612 5.904143 7.876817 3.381039 4.226784 2.155036 4.222212 6.536989 5.469322 4.196485 5.510150 6.533802 7.846270 1.094698 5.223482 8.109297 9.062506 7.252059 2.491261 2.443942 4.915531 3.848178 3.523080 5.958740 7.450891 1.769814 0.000000 8.177556 9.145717 9.610047 6.190162 8.320178 2.689003 3.676177 2.169568 3.088144 6.167603 5.410474 4.146781 4.681173 5.836902 7.546372 1.095299 4.378140 8.067954 8.556363 7.498490 3.089871 2.477245 3.532923 2.571851 3.908018 4.888171 6.596040 1.767367 1.770411 0.000000 6.081001 7.969844 7.418846 6.351427 8.501708 2.736562 3.097914 3.777771 2.174492 5.069477 5.097928 4.263527 2.989813 4.112196 6.376909 5.042699 1.094446 7.349747 6.871158 7.396919 4.164107 3.738997 2.580339 3.054229 4.841403 2.564751 4.398448 5.472325 5.863687 5.108245 0.000000 7.617349 9.349836 8.872975 6.906080 9.119027 2.689320 3.676013 3.070433 2.170115 6.163300 5.816044 4.673293 4.153341 5.420075 7.560425 4.368146 1.095182 8.363424 8.279015 8.122388 3.504459 2.550761 3.090343 2.477531 4.879774 3.915482 5.906495 5.100171 4.949326 4.432066 1.767360 0.000000 7.428896 9.322556 8.984293 7.777073 10.005326 3.381021 4.226914 4.212520 2.155018 6.527617 6.508420 5.504187 4.200461 5.468218 7.885378 5.228772 1.094730 8.891367 8.331865 8.901619 4.895176 3.833267 2.490974 2.444413 5.954213 3.527534 5.665217 5.872431 5.980766 4.965958 1.769863 1.770296 0.000000 3.996857 2.834945 2.835856 3.395851 2.590997 7.494106 6.112500 8.107874 8.512110 3.422562 3.872262 5.266521 5.849280 4.633842 2.111669 8.478717 9.006942 1.085911 2.692358 2.183087 7.709519 9.104662 8.389707 9.419388 5.802186 6.739970 4.980768 7.686207 9.151270 9.123521 8.333102 9.402805 9.895439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5530929 0.1946824 0.1532724</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-14.03627 -10.16597 -10.03485 -9.99067 -9.96577 -9.95931 -9.94821 -9.94683 -9.93810 -9.93107 -9.91745 -9.91485 -9.91175 -9.89924 -9.89741 -1.24765 -1.15586 -1.14962 -1.03747 -0.95951 -0.89608 -0.81678 -0.78467 -0.73027 -0.71857 -0.70611 -0.67765 -0.66820 -0.61703 -0.60834 -0.60459 -0.58769 -0.56038 -0.55273 -0.54922 -0.52101 -0.50483 -0.49256 -0.47667 -0.47596 -0.44215 -0.43062 -0.42557 -0.41830 -0.41794 -0.41009 -0.40680 -0.40194 -0.39610 -0.38597 -0.38444 -0.36938 -0.36600 -0.36359 -0.36144 -0.35954 -0.35641 -0.35027 -0.34259 -0.33603 -0.32210 -0.31987 -0.31687 -0.30702 -0.30353 -0.25228 -0.22976 -0.22805 -0.18480</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.10325 -0.05339 -0.03212 0.02584 0.04292 0.06520 0.07018 0.07960 0.08152 0.08570 0.09343 0.09465 0.10197 0.10995 0.11819 0.12515 0.12582 0.13646 0.14455 0.14724 0.15113 0.16024 0.16225 0.17290 0.17735 0.17751 0.18281 0.19053 0.20062 0.21595 0.21945 0.22293 0.23260 0.23778 0.24061 0.24921 0.24977 0.25559 0.26687 0.27156 0.27457 0.27928 0.29215 0.29878 0.30468 0.30626 0.31034 0.32008 0.32260 0.34466 0.35235 0.35458 0.36235 0.37004 0.37638 0.38683 0.38903 0.39259 0.40144 0.41371 0.42488 0.43834 0.44081 0.44600 0.46050 0.46677 0.47456 0.48286 0.49693 0.50479 0.52484 0.53589 0.54050 0.55883 0.58954 0.59456 0.61914 0.63404 0.64087 0.67019 0.71087 0.72251 0.73199 0.73734 0.75968 0.76267 0.77133 0.79736 0.82902 0.83208 0.83935 0.85809 0.86913 0.87421 0.88510 0.89215 0.91758 0.93573 0.94789 0.95786 0.96533 0.96989 0.98606 1.00721 1.01662 1.02669 1.05865 1.06358 1.07584 1.09259 1.09919 1.10394 1.11094 1.11503 1.11682 1.13262 1.14018 1.16421 1.18234 1.18485 1.19990 1.22605 1.26683 1.30106 1.34410 1.40248 1.45611 1.49141 1.53971 1.68503 1.74839 1.80415 1.89084 2.22757 22.22146 22.38524 22.46118 22.50025 22.51180 22.52167 22.57165 22.59810 22.61877 22.64146 22.68073 22.72800 22.75972 22.81049 31.54840 41.51278 41.55962 52.90796 52.93923 53.07309</array>
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                            size="228">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="228">1.13095 0.86126 1.02709 0.90179 1.31512 1.23021 1.40501 0.41788 0.36424 0.49978 1.13097 0.86126 1.02954 0.89977 1.30709 1.41949 1.21370 0.41541 0.49091 0.35720 1.13097 0.86126 1.02954 0.89982 1.30734 1.41094 1.22198 0.41564 0.48624 0.36167 1.13230 0.85933 0.94862 0.88541 1.07267 1.14492 1.23689 0.18712 0.30640 0.45111 1.13250 0.85916 0.97707 0.84825 1.23410 1.13939 1.01559 0.36969 0.25460 0.36156 1.15907 0.83116 0.80918 0.71316 0.94348 0.95453 1.20765 0.04288 0.05838 0.42653 1.17437 0.81397 0.77139 0.27360 0.84260 0.96392 0.78917 -0.12195 -0.27823 0.17943 1.17424 0.81427 0.73437 0.62556 0.91533 0.83395 0.91944 0.17855 0.10821 0.12041 1.17424 0.81427 0.73440 0.62276 0.90948 0.83988 0.91872 0.17236 0.11293 0.11993 1.17416 0.81383 0.74174 0.46091 0.89816 0.92583 0.85205 -0.09904 -0.14053 0.23138 1.17438 0.81368 0.76862 0.34751 0.93380 0.79685 0.82514 -0.02509 -0.01461 0.19158 1.17417 0.81400 0.73820 0.56044 0.90993 0.94337 0.83938 0.14770 0.17312 0.26249 1.17425 0.81396 0.74275 0.55234 0.93325 0.92536 0.80578 0.14281 0.11931 0.26654 1.17432 0.81387 0.75005 0.59095 0.93664 0.95876 0.74162 -0.03392 0.12913 0.23359 1.17429 0.81384 0.75872 0.36981 0.92055 0.91559 0.79672 -0.16107 -0.05572 0.23019 1.17421 0.81434 0.72767 0.66695 0.93358 0.91867 0.87850 0.23759 0.19524 0.12244 1.17421 0.81434 0.72780 0.66629 0.93258 0.91910 0.87871 0.23706 0.19892 0.12192 1.17427 0.81398 0.74926 0.57091 0.96222 0.90463 0.78893 0.23117 0.02717 0.22330 1.17462 0.81376 0.81856 0.26157 0.78168 0.87483 0.72668 0.09020 0.11700 0.06965 1.17448 0.81397 0.79970 0.20432 0.79769 0.92476 0.77632 0.14099 0.09161 0.15934 0.51960 0.24244 0.51935 0.24885 0.52003 0.24630 0.51929 0.24715 0.51433 0.20812 0.52078 0.23633 0.51906 0.20664 0.51423 0.23843 0.51361 0.26487 0.51390 0.26601 0.51432 0.24139 0.51385 0.26352 0.51378 0.26645 0.51040 0.21353</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.5762 3.5247 -0.3747</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.3644</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.0913 -128.7501 -118.3140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7181 0.6189 1.0764</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.6271 -12.0316 -1.5955 -5.7181 0.6189 1.0764</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.9771 74.3163 1.2303 47.9977 12.4319 -1.3162 -21.1336 -3.3692 -9.1238 -8.4807</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5776.1310 -2191.6662 -372.9204 -32.1679 2.8282 -193.0223 -1.0955 -0.2169 -25.4163 -1432.2968 -1108.5343 -394.1514 -6.7180 19.6813 -3.0622</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="-2.633155"
                                 y3="2.66763"
                                 z3="-0.158125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.099204"
                                 y3="1.316238"
                                 z3="-1.214875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.09876"
                                 y3="1.445112"
                                 z3="1.0459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.783812"
                                 y3="-2.173771"
                                 z3="0.110906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.719165"
                                 y3="-3.428949"
                                 z3="0.175659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.440518"
                                 y3="0.135386"
                                 z3="-0.011158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.053398"
                                 y3="0.181892"
                                 z3="-0.01659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.172667"
                                 y3="-1.142436"
                                 z3="0.150801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.267372"
                                 y3="1.354942"
                                 z3="-0.163223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.855398"
                                 y3="0.30326"
                                 z3="-0.022552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.129469"
                                 y3="-0.936762"
                                 z3="0.046717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.267825"
                                 y3="-1.007748"
                                 z3="0.045031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.342115"
                                 y3="1.435244"
                                 z3="-0.081341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.050418"
                                 y3="1.487081"
                                 z3="-0.087164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.298903"
                                 y3="0.208933"
                                 z3="-0.018501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.392683"
                                 y3="-1.896065"
                                 z3="-1.180639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.544263"
                                 y3="2.078012"
                                 z3="1.174452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.946256"
                                 y3="-1.018416"
                                 z3="0.04762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.239976"
                                 y3="1.396802"
                                 z3="-0.085588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.234805"
                                 y3="-2.282386"
                                 z3="0.115866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.636756"
                                 y3="-1.783372"
                                 z3="0.873902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.150367"
                                 y3="-0.908778"
                                 z3="0.610998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.785794"
                                 y3="2.041524"
                                 z3="-0.882191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.224603"
                                 y3="1.050567"
                                 z3="-0.625302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.712689"
                                 y3="-2.003853"
                                 z3="0.078308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.892614"
                                 y3="2.378324"
                                 z3="-0.11326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.529875"
                                 y3="2.464877"
                                 z3="-0.134344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.432571"
                                 y3="-2.159706"
                                 z3="-1.656388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.958158"
                                 y3="-2.829102"
                                 z3="-1.003757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.9665"
                                 y3="-1.277024"
                                 z3="-1.893495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.60586"
                                 y3="2.40696"
                                 z3="1.653237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.068873"
                                 y3="1.410742"
                                 z3="1.88161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.179494"
                                 y3="2.96705"
                                 z3="1.007064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.036224"
                                 y3="-1.08891"
                                 z3="0.050323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.15050959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,8,9,13,14,12,18,7,10,15,11,20,19,1,2,3,6,5,4/E:(1,2)(3,4)(15,16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:34FFFOO1NC3CCC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;;s4s10;s7s11;s7;s10s13;s10;s8;s9;s15;s1s2s3s15;s4s5s18;s8;s8;s9;s9;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.256609 0.000000 2.256596 2.264445 0.000000 5.189568 4.992964 4.995940 0.000000 6.106315 5.133702 5.139754 2.307651 0.000000 6.582048 7.725979 7.724860 4.815814 7.119064 0.000000 5.306854 6.370019 6.369745 3.689872 5.987694 1.387910 0.000000 7.805847 8.736933 8.712813 5.062798 7.261274 1.481588 2.504629 0.000000 7.024275 8.432501 8.453536 6.167772 8.474205 1.481259 2.509827 2.518825 0.000000 2.961258 3.601394 3.600669 2.481656 4.176397 4.299209 2.911332 5.234646 5.231500 0.000000 4.393409 4.735654 4.735711 1.400884 3.596407 3.727956 2.453630 4.308307 4.962680 1.438549 0.000000 5.363517 5.982748 5.984855 2.360754 4.666407 2.455710 1.426943 2.909886 3.823998 2.496274 1.399097 0.000000 4.162624 5.559408 5.556428 4.193032 6.341957 2.469383 1.442570 3.835408 2.927505 2.472632 2.794346 2.447387 0.000000 2.840644 4.206375 4.204125 3.738841 5.599878 3.744261 2.476800 4.980505 4.320481 1.433039 2.428824 2.824785 1.393510 0.000000 2.485239 2.428687 2.429110 2.826575 3.667220 5.739897 4.352385 6.613326 6.667102 1.446589 2.454244 3.769071 3.842499 2.587288 0.000000 8.440098 9.079219 9.392846 5.342407 7.400517 2.530040 3.338439 1.545670 3.408795 5.806940 4.782941 3.472192 4.648876 5.690564 7.110479 0.000000 7.323847 8.999928 8.667118 6.899070 9.169601 2.529371 3.349367 3.399593 1.545598 5.808519 5.674893 4.640318 3.499131 4.801246 7.193435 4.621982 0.000000 3.705037 2.893751 2.897206 2.452553 2.424589 6.490423 5.142120 7.120750 7.596954 2.474558 2.817970 4.214095 4.942388 3.831652 1.389181 7.492591 8.183244 0.000000 1.410142 1.421286 1.421305 4.338242 4.860798 6.798949 5.431443 7.839061 7.507866 2.624123 3.890794 5.110694 4.582254 3.190836 1.516955 8.384486 7.914930 2.436656 0.000000 4.973571 4.265788 4.270074 1.455061 1.246109 6.170174 4.947614 6.508179 7.455625 2.933851 2.499585 3.728020 5.162753 4.361381 2.495763 6.764153 8.129540 1.452046 3.819342 0.000000 7.758110 8.591604 8.383967 4.502887 6.602514 2.122139 2.676240 1.104932 3.364865 5.033598 3.947839 2.626871 4.066615 5.021430 6.324374 2.192091 3.977962 6.678618 7.636987 5.941284 0.000000 8.600317 9.687058 9.553863 6.088085 8.274679 2.097842 3.342850 1.105566 2.550201 6.159516 5.309978 3.924825 4.525103 5.768513 7.558914 2.181464 3.099315 8.116940 8.729192 7.528129 1.767782 0.000000 6.489929 7.925270 8.138761 6.295732 8.565022 2.123976 2.684901 3.369621 1.104639 5.030030 5.006230 4.061770 2.642064 3.956766 6.413102 3.995247 2.192347 7.453071 7.100119 7.479299 4.211402 3.577144 0.000000 8.036013 9.346205 9.480173 6.858528 9.154837 2.097066 3.343900 2.553071 1.105645 6.155338 5.750406 4.510222 3.939236 5.320337 7.594715 3.111774 2.181196 8.455557 8.488832 8.203698 3.577720 2.317969 1.765831 0.000000 6.384748 6.817142 6.826751 2.502488 4.656361 2.751316 2.214174 2.607448 4.226848 3.453695 2.129138 1.091438 3.462687 3.914402 4.582430 2.962927 5.087333 4.762120 6.010009 3.957486 2.093709 3.646996 4.646009 4.707238 0.000000 4.535228 6.184131 6.173419 5.285364 7.421347 2.727123 2.204430 4.202871 2.586365 3.444661 3.886413 3.446869 1.092460 2.137842 4.720599 5.065575 2.963044 5.914253 5.225671 6.229791 4.619116 4.684287 2.070946 3.623158 4.390051 0.000000 2.113163 3.902182 3.894847 4.652062 6.294940 4.604967 3.449520 5.933626 4.924061 2.188847 3.429905 3.914464 2.137124 1.090041 2.869174 6.659139 5.254473 4.243269 2.913384 5.050335 6.035312 6.648476 4.400398 5.946035 5.004384 2.424127 0.000000 7.895631 8.306910 8.775991 4.571805 6.543029 2.823879 3.173978 2.201933 3.908860 5.207907 4.133314 2.984621 4.446847 5.281357 6.414274 1.103476 5.216106 6.700419 7.722632 5.939283 2.566259 3.107521 4.286547 3.818425 2.447745 5.034524 6.277289 0.000000 9.410483 9.963143 10.222415 5.885758 7.790515 3.475151 4.298629 2.189712 4.323182 6.676218 5.528869 4.246863 5.666681 6.674984 7.928765 1.105263 5.384762 8.177025 9.268802 7.300080 2.522946 2.516351 5.011209 3.907180 3.519229 6.108014 7.674672 1.789255 0.000000 8.736507 9.453704 9.911055 6.155311 8.245097 2.804767 3.759970 2.197141 3.226432 6.316029 5.463433 4.184566 4.876112 6.006045 7.649167 1.104827 4.565835 8.151473 8.818397 7.543678 3.111767 2.538090 3.664637 2.663196 3.873445 5.097017 6.877977 1.785577 1.789036 0.000000 6.501868 8.293597 7.788144 6.529250 8.731953 2.820922 3.185811 3.895742 2.200879 5.209285 5.264415 4.439929 3.012895 4.152535 6.518609 5.212099 1.103650 7.565807 7.135083 7.646361 4.262300 3.803404 2.567940 3.106746 5.051710 2.461005 4.505897 5.642525 6.025336 5.291729 0.000000 8.066072 9.677334 9.205710 7.087880 9.326650 2.803684 3.769129 3.212103 2.197012 6.320549 5.991692 4.865191 4.212185 5.485348 7.703174 4.557365 1.104780 8.573600 8.538562 8.372619 3.642636 2.645991 3.111716 2.537436 5.116183 3.873544 6.043282 5.286115 5.129705 4.635298 1.784661 0.000000 7.904733 9.682791 9.402330 7.924150 10.197492 3.475505 4.310157 4.316800 2.190989 6.676512 6.659362 5.659124 4.272767 5.544333 8.036505 5.390270 1.105408 9.101224 8.634063 9.128123 4.996426 3.896120 2.523546 2.517848 6.131166 3.522117 5.843962 6.035673 6.139036 5.144975 1.790968 1.788620 0.000000 4.015426 2.718351 2.723298 3.429108 2.688148 7.576566 6.221166 8.209680 8.658390 3.472910 3.909719 5.304673 5.942661 4.747766 2.169658 8.556474 9.215086 1.092249 2.613665 2.161896 7.748238 9.205448 8.476624 9.528733 5.821332 6.870196 4.995796 7.735785 9.221620 9.212104 8.555226 9.617935 10.114130 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5418382 0.1835212 0.1449494</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= 219 219 219 220 221 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 9440 LenP2D= 30506.</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= 228 RedAO= T EigKep= 2.90D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 219 219 219 219 220 MxSgAt= 34 MxSgA2= 34.</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">-1044.95247284558</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.07377150724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121298661661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.09738820909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023616701853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.68612263935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.411265569749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.33571186829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.649589228940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.35872885191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023016983628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36291392548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004185073567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36313922482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225299341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36316294206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023717233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36317147531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008533258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36313242085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039054463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36313218123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000239619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36313281165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000630419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36313300875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36313305134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36313305359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36313305370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36313305372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36313305372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1045.36313305</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.042081049755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.639300763223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.957893040517e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 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">2.98070365e+00 1.38674120e+00 -1.47418523e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">9 9 9 8 8 7 6 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">0.003375338 0.053420647 -0.005763038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035372771 0.001544299 -0.045301501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035178496 0.011092444 0.043952159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024645635 -0.004160721 0.000252120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006091513 -0.038354438 0.004195978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034121824 -0.000425722 0.000101024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053479879 -0.002112825 0.000008579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016675531 0.001997238 -0.000675842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016642528 -0.002630371 0.000698294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040113078 0.019473769 -0.002163063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010959286 -0.016394696 0.002432387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021625149 -0.022895993 0.001404751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025548711 0.016763428 -0.000813395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045339230 0.012238723 -0.001573699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043048108 0.012657897 -0.001227798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001165438 -0.012681129 -0.007009331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001594285 0.012767965 0.006844138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015986627 -0.021393343 0.002380906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029240055 -0.046175853 0.004866679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025673350 0.034531560 -0.003863317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008098147 -0.001164216 0.002288009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005028408 0.004603040 0.003924363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007947235 0.001281965 -0.002142595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004917134 -0.004777438 -0.003944800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002473984 -0.003685999 0.000267435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005640713 0.001689161 -0.000117823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007274706 -0.001768199 0.000243447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005515109 -0.001358896 -0.002707997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004154908 -0.006934830 -0.001246872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003104587 0.004311473 -0.002841178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005608483 0.001398004 0.002767385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917013 -0.004438682 0.002817203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004566677 0.006807080 0.001379726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004813538 -0.005225341 0.000567667</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053479879</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017578493</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">-1045.40268761761</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40279480721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107189600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277492909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019878118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40279623666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021307571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277207203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024164634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277231307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277232822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277249306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277256396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277256455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277256489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277256494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277256495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1045.40277256</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.040579542109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.567771776760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.923159532435e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 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="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">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 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 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">1.040579542109D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2469.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T07:08:35.000+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="34">F F F O O N C 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="34">-0.153328 -0.125343 -0.125395 -0.224769 -0.191893 -0.146009 0.591715 -0.424336 -0.418953 0.141514 0.188154 -0.562781 -0.476357 -0.295009 0.237073 -0.669188 -0.670917 -0.445850 0.271436 0.116812 0.237959 0.231806 0.233669 0.233561 0.277552 0.242897 0.274297 0.247341 0.221511 0.220082 0.244286 0.222634 0.219762 0.276067</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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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13102 0.86123 1.02999 0.91284 1.36283 1.14523 1.40603 0.46713 0.34581 0.50328 1.13104 0.86123 1.03163 0.91373 1.28740 1.41484 1.20337 0.42651 0.50058 0.38337 1.13104 0.86123 1.03163 0.91375 1.28749 1.41393 1.20417 0.42660 0.50053 0.38335 1.13239 0.85925 0.95257 0.90276 1.06427 1.12906 1.22857 0.23075 0.29612 0.45778 1.13255 0.85911 0.98024 0.85660 1.25167 1.09451 1.02294 0.39323 0.23736 0.36843 1.15913 0.83112 0.81202 0.72726 0.94529 0.94942 1.18803 0.03599 0.08359 0.42107 1.17442 0.81405 0.76815 0.32674 0.84213 0.94841 0.77441 -0.10811 -0.23280 0.18970 1.17432 0.81427 0.73408 0.64118 0.90874 0.81341 0.91133 0.17601 0.09637 0.12660 1.17432 0.81428 0.73396 0.63914 0.89422 0.82861 0.91058 0.16683 0.10778 0.12543 1.17421 0.81386 0.74069 0.48193 0.89159 0.91019 0.84473 -0.11941 -0.19227 0.23515 1.17444 0.81368 0.77005 0.37587 0.92836 0.79916 0.80352 -0.03790 -0.00777 0.19429 1.17421 0.81403 0.73709 0.57364 0.90126 0.92987 0.83911 0.15091 0.14852 0.27374 1.17430 0.81404 0.74403 0.55028 0.92361 0.91028 0.80594 0.09471 0.10627 0.27307 1.17437 0.81393 0.74959 0.59655 0.92976 0.94119 0.74407 0.06098 0.12789 0.23249 1.17434 0.81392 0.75718 0.40432 0.91569 0.89303 0.79807 -0.19991 -0.06185 0.23710 1.17424 0.81438 0.72596 0.68406 0.93002 0.90697 0.87235 0.23165 0.18604 0.13232 1.17425 0.81438 0.72616 0.68276 0.92761 0.90833 0.87267 0.22835 0.19118 0.13223 1.17429 0.81404 0.74833 0.56643 0.95731 0.88744 0.79655 0.21593 0.01288 0.23776 1.17490 0.81364 0.81094 0.39911 0.77878 0.80637 0.69078 0.09485 0.10969 0.07151 1.17459 0.81394 0.80019 0.22924 0.76925 0.91905 0.76889 0.14897 0.08007 0.16856 0.51546 0.24892 0.51599 0.25561 0.51614 0.25426 0.51572 0.25386 0.51118 0.21618 0.51690 0.24717 0.51335 0.21713 0.51019 0.24376 0.50826 0.26757 0.50980 0.27231 0.51031 0.24938 0.50965 0.26915 0.50838 0.26910 0.50598 0.21767</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">F F F O O N C 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="34">-0.165406 -0.153694 -0.153716 -0.253523 -0.196640 -0.152922 0.502901 -0.396298 -0.395151 0.219319 0.186289 -0.542369 -0.396523 -0.370811 0.268106 -0.657996 -0.657918 -0.410959 0.249418 0.127266 0.235613 0.228398 0.229601 0.230417 0.272643 0.235934 0.269519 0.246054 0.224174 0.217896 0.240308 0.221203 0.222519 0.276347</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">3.58640884e+00 1.31734497e+00 -6.67458088e-02</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">9.1157 3.3484 -0.1697</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.7127</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5605 0.1447 0.8376</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.8386 -12.9967 -1.8419 -3.5605 0.1447 0.8376</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">100.8607 71.9769 2.7870 58.5928 2.4704 0.7778 -15.6883 -4.7807 -3.6506 -3.4047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6090.3094 -2278.6318 -358.5839 32.8176 -9.1587 -170.4792 -46.4278 -8.5614 -61.9825 -1491.0783 -1164.8974 -401.5860 -15.8590 5.9412 3.0713</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">-1045.4027726</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.227E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.196E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.0321174,-9.6627353,-1.3693821,-2.6471669,0.1076018,0.6227695</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14F3N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.5864088 1.317345 -0.0667458</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="-2.63315456"
                        y3="2.66763023"
                        z3="-0.15812525">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000087828 0.000030869 -0.000017316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008045 -0.000045726 0.000018244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000025138 -0.000041243 0.000014313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000028216 -0.000124911 0.000029361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000038749 -0.000048152 0.000056559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000466662 -0.000060335 -0.000001562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000101560 0.000192886 0.000018201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000117443 0.000328640 -0.000077090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000134610 -0.000293811 0.000055362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020085 0.000294021 0.000004758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000041386 0.000048762 -0.000004640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000075507 -0.000162204 0.000010162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000072058 0.000010650 -0.000011821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000154865 -0.000295775 0.000020122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000379920 -0.000367373 0.000001484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000067002 -0.000077870 -0.000037793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000066485 0.000069461 0.000044193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000038952 0.000327893 0.000015422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000322835 0.000276776 -0.000020474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000035611 -0.000045366 -0.000134630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000034665 -0.000019837 0.000049485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000034924 -0.000011703 0.000038874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000024665 0.000013163 -0.000047522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000033315 0.000015930 -0.000025284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000080135 0.000027595 -0.000027574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000100637 -0.000006185 0.000024469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000067617 0.000057742 0.000002814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000038746 0.000012416 0.000005871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010200 0.000001764 0.000004681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000011890 0.000018358 -0.000026721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000037864 -0.000000054 -0.000001228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003237 -0.000009846 0.000026774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005895 0.000006351 -0.000008247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000045984 -0.000122885 0.000000758</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.09920423"
                        y3="1.31623809"
                        z3="-1.21487517"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.09876001"
                        y3="1.44511213"
                        z3="1.04589989"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.78381151"
                        y3="-2.17377096"
                        z3="0.11090557"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.71916457"
                        y3="-3.42894859"
                        z3="0.17565935"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.44051776"
                        y3="0.13538645"
                        z3="-0.01115826"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.05339763"
                        y3="0.18189155"
                        z3="-0.01658987"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.17266668"
                        y3="-1.14243646"
                        z3="0.15080056"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.2673721"
                        y3="1.35494174"
                        z3="-0.16322302"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8553978"
                        y3="0.30325969"
                        z3="-0.02255217"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.12946888"
                        y3="-0.93676162"
                        z3="0.04671652"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.26782473"
                        y3="-1.00774828"
                        z3="0.0450315"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.34211478"
                        y3="1.43524444"
                        z3="-0.08134067"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.05041814"
                        y3="1.48708084"
                        z3="-0.08716439"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.29890299"
                        y3="0.20893299"
                        z3="-0.01850127"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.39268338"
                        y3="-1.89606535"
                        z3="-1.18063911"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.54426282"
                        y3="2.07801164"
                        z3="1.17445172"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.94625568"
                        y3="-1.01841622"
                        z3="0.04762008"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.23997613"
                        y3="1.39680157"
                        z3="-0.0855878"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.23480468"
                        y3="-2.28238551"
                        z3="0.11586624"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.636756"
                        y3="-1.78337169"
                        z3="0.87390182"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.1503674"
                        y3="-0.90877757"
                        z3="0.61099805"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.78579358"
                        y3="2.04152435"
                        z3="-0.88219087"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.22460287"
                        y3="1.05056741"
                        z3="-0.62530158"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.71268876"
                        y3="-2.00385293"
                        z3="0.07830842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.89261412"
                        y3="2.37832432"
                        z3="-0.1132601"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.5298753"
                        y3="2.46487658"
                        z3="-0.13434441"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.43257071"
                        y3="-2.1597058"
                        z3="-1.65638836"/>
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                        id="a29"
                        x3="4.95815804"
                        y3="-2.82910162"
                        z3="-1.00375714"/>
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                        id="a30"
                        x3="4.96649983"
                        y3="-1.2770237"
                        z3="-1.89349539"/>
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                        id="a31"
                        x3="3.60585999"
                        y3="2.40696032"
                        z3="1.65323735"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.06887328"
                        y3="1.4107418"
                        z3="1.88161016"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.17949424"
                        y3="2.96704976"
                        z3="1.00706416"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.03622423"
                        y3="-1.08890961"
                        z3="0.05032345"/>
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.15050959999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,8,9,13,14,12,18,7,10,15,11,20,19,1,2,3,6,5,4/E:(1,2)(3,4)(15,16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:34FFFOO1NC3CCC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;;s4s10;s7s11;s7;s10s13;s10;s8;s9;s15;s1s2s3s15;s4s5s18;s8;s8;s9;s9;s12;s13;s14;s16;s16;s16;s17;s17;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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000094523</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H14F3NO2)]</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>
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                        id="a1"
                        x3="-2.63316"
                        y3="2.66763"
                        z3="-0.15813"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.0992"
                        y3="1.31624"
                        z3="-1.21488"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.09876"
                        y3="1.44511"
                        z3="1.0459"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.78381"
                        y3="-2.17377"
                        z3="0.11091"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.71917"
                        y3="-3.42895"
                        z3="0.17566"/>
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                        id="a6"
                        x3="3.44052"
                        y3="0.13539"
                        z3="-0.01116"/>
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                        id="a7"
                        x3="2.0534"
                        y3="0.18189"
                        z3="-0.01659"/>
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                        id="a8"
                        x3="4.17267"
                        y3="-1.14244"
                        z3="0.1508"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.26737"
                        y3="1.35494"
                        z3="-0.16322"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8554"
                        y3="0.30326"
                        z3="-0.02255"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.12947"
                        y3="-0.93676"
                        z3="0.04672"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.26783"
                        y3="-1.00775"
                        z3="0.04503"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.34212"
                        y3="1.43524"
                        z3="-0.08134"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.05042"
                        y3="1.48708"
                        z3="-0.08716"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2989"
                        y3="0.20893"
                        z3="-0.0185"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.39268"
                        y3="-1.89607"
                        z3="-1.18064"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.54426"
                        y3="2.07801"
                        z3="1.17445"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.94626"
                        y3="-1.01842"
                        z3="0.04762"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.23998"
                        y3="1.3968"
                        z3="-0.08559"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.23481"
                        y3="-2.28239"
                        z3="0.11587"/>
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                        id="a21"
                        x3="3.63676"
                        y3="-1.78337"
                        z3="0.8739"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.15037"
                        y3="-0.90878"
                        z3="0.6110"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.78579"
                        y3="2.04152"
                        z3="-0.88219"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.2246"
                        y3="1.05057"
                        z3="-0.6253"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.71269"
                        y3="-2.00385"
                        z3="0.07831"/>
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                        id="a26"
                        x3="1.89261"
                        y3="2.37832"
                        z3="-0.11326"/>
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                        id="a27"
                        x3="-0.52988"
                        y3="2.46488"
                        z3="-0.13434"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.43257"
                        y3="-2.15971"
                        z3="-1.65639"/>
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                        id="a29"
                        x3="4.95816"
                        y3="-2.8291"
                        z3="-1.00376"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.9665"
                        y3="-1.27702"
                        z3="-1.8935"/>
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                        id="a31"
                        x3="3.60586"
                        y3="2.40696"
                        z3="1.65324"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.06887"
                        y3="1.41074"
                        z3="1.88161"/>
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                        id="a33"
                        x3="5.17949"
                        y3="2.96705"
                        z3="1.00706"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.03622"
                        y3="-1.08891"
                        z3="0.05032"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 F 3 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.15050959999985</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/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,8,9,13,14,12,18,7,10,15,11,20,19,1,2,3,6,5,4/E:(1,2)(3,4)(15,16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:34FFFOO1NC3CCC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;;s4s10;s7s11;s7;s10s13;s10;s8;s9;s15;s1s2s3s15;s4s5s18;s8;s8;s9;s9;s12;s13;s14;s16;s16;s16;s17;s17;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-4680.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=000094523-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000094523</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">19 19 19 16 16 14 12 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="34">18.9984033 18.9984033 18.9984033 15.9949146 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 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="34">1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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">0.000481 0.000120 0.022655 0.005388</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">-3.937472e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1558.6299180454</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-2.633155"
                                 y3="2.66763"
                                 z3="-0.158125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.099204"
                                 y3="1.316238"
                                 z3="-1.214875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.09876"
                                 y3="1.445112"
                                 z3="1.0459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.783812"
                                 y3="-2.173771"
                                 z3="0.110906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.719165"
                                 y3="-3.428949"
                                 z3="0.175659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.440518"
                                 y3="0.135386"
                                 z3="-0.011158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.053398"
                                 y3="0.181892"
                                 z3="-0.01659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.172667"
                                 y3="-1.142436"
                                 z3="0.150801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.267372"
                                 y3="1.354942"
                                 z3="-0.163223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.855398"
                                 y3="0.30326"
                                 z3="-0.022552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.129469"
                                 y3="-0.936762"
                                 z3="0.046717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.267825"
                                 y3="-1.007748"
                                 z3="0.045031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.342115"
                                 y3="1.435244"
                                 z3="-0.081341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.050418"
                                 y3="1.487081"
                                 z3="-0.087164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.298903"
                                 y3="0.208933"
                                 z3="-0.018501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.392683"
                                 y3="-1.896065"
                                 z3="-1.180639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.544263"
                                 y3="2.078012"
                                 z3="1.174452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.946256"
                                 y3="-1.018416"
                                 z3="0.04762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.239976"
                                 y3="1.396802"
                                 z3="-0.085588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.234805"
                                 y3="-2.282386"
                                 z3="0.115866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.636756"
                                 y3="-1.783372"
                                 z3="0.873902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.150367"
                                 y3="-0.908778"
                                 z3="0.610998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.785794"
                                 y3="2.041524"
                                 z3="-0.882191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.224603"
                                 y3="1.050567"
                                 z3="-0.625302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.712689"
                                 y3="-2.003853"
                                 z3="0.078308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.892614"
                                 y3="2.378324"
                                 z3="-0.11326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.529875"
                                 y3="2.464877"
                                 z3="-0.134344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.432571"
                                 y3="-2.159706"
                                 z3="-1.656388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.958158"
                                 y3="-2.829102"
                                 z3="-1.003757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.9665"
                                 y3="-1.277024"
                                 z3="-1.893495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.60586"
                                 y3="2.40696"
                                 z3="1.653237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.068873"
                                 y3="1.410742"
                                 z3="1.88161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.179494"
                                 y3="2.96705"
                                 z3="1.007064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.036224"
                                 y3="-1.08891"
                                 z3="0.050323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.15050959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,8,9,13,14,12,18,7,10,15,11,20,19,1,2,3,6,5,4/E:(1,2)(3,4)(15,16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:34FFFOO1NC3CCC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;;s4s10;s7s11;s7;s10s13;s10;s8;s9;s15;s1s2s3s15;s4s5s18;s8;s8;s9;s9;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.256608 0.000000 2.256596 2.264445 0.000000 5.189568 4.992963 4.995939 0.000000 6.106315 5.133702 5.139754 2.307652 0.000000 6.582049 7.725979 7.724860 4.815815 7.119064 0.000000 5.306854 6.370019 6.369746 3.689873 5.987695 1.387910 0.000000 7.805847 8.736933 8.712813 5.062798 7.261275 1.481588 2.504629 0.000000 7.024276 8.432500 8.453536 6.167773 8.474205 1.481259 2.509826 2.518825 0.000000 2.961257 3.601394 3.600668 2.481656 4.176398 4.299210 2.911333 5.234647 5.231500 0.000000 4.393409 4.735654 4.735711 1.400884 3.596408 3.727956 2.453631 4.308307 4.962680 1.438550 0.000000 5.363518 5.982748 5.984856 2.360755 4.666408 2.455709 1.426943 2.909886 3.823997 2.496274 1.399097 0.000000 4.162624 5.559408 5.556428 4.193032 6.341957 2.469383 1.442570 3.835407 2.927504 2.472632 2.794346 2.447386 0.000000 2.840645 4.206375 4.204125 3.738842 5.599878 3.744261 2.476801 4.980505 4.320481 1.433039 2.428824 2.824785 1.393510 0.000000 2.485238 2.428687 2.429110 2.826575 3.667220 5.739897 4.352385 6.613326 6.667102 1.446589 2.454244 3.769071 3.842499 2.587288 0.000000 8.440098 9.079218 9.392845 5.342407 7.400518 2.530039 3.338438 1.545670 3.408795 5.806940 4.782941 3.472191 4.648875 5.690563 7.110479 0.000000 7.323847 8.999928 8.667118 6.899070 9.169602 2.529371 3.349367 3.399593 1.545598 5.808520 5.674894 4.640318 3.499131 4.801246 7.193435 4.621982 0.000000 3.705037 2.893751 2.897205 2.452553 2.424589 6.490423 5.142120 7.120751 7.596954 2.474558 2.817970 4.214095 4.942389 3.831652 1.389181 7.492591 8.183245 0.000000 1.410141 1.421285 1.421305 4.338242 4.860799 6.798949 5.431443 7.839062 7.507866 2.624123 3.890794 5.110694 4.582254 3.190836 1.516955 8.384485 7.914930 2.436656 0.000000 4.973571 4.265788 4.270074 1.455061 1.246109 6.170174 4.947615 6.508180 7.455625 2.933852 2.499585 3.728020 5.162753 4.361382 2.495763 6.764153 8.129541 1.452047 3.819342 0.000000 7.758111 8.591603 8.383967 4.502887 6.602515 2.122139 2.676240 1.104932 3.364865 5.033598 3.947839 2.626871 4.066615 5.021430 6.324374 2.192091 3.977963 6.678619 7.636987 5.941285 0.000000 8.600317 9.687057 9.553862 6.088085 8.274679 2.097842 3.342850 1.105565 2.550201 6.159516 5.309978 3.924824 4.525103 5.768512 7.558913 2.181464 3.099316 8.116940 8.729192 7.528129 1.767782 0.000000 6.489930 7.925270 8.138761 6.295733 8.565023 2.123976 2.684901 3.369621 1.104639 5.030030 5.006230 4.061769 2.642064 3.956766 6.413103 3.995246 2.192347 7.453072 7.100119 7.479300 4.211402 3.577143 0.000000 8.036013 9.346205 9.480173 6.858528 9.154838 2.097067 3.343900 2.553070 1.105646 6.155338 5.750406 4.510222 3.939236 5.320337 7.594715 3.111773 2.181197 8.455557 8.488832 8.203699 3.577720 2.317969 1.765831 0.000000 6.384749 6.817142 6.826751 2.502489 4.656362 2.751316 2.214175 2.607448 4.226848 3.453696 2.129138 1.091438 3.462687 3.914403 4.582430 2.962927 5.087334 4.762121 6.010009 3.957487 2.093709 3.646996 4.646009 4.707238 0.000000 4.535228 6.184130 6.173419 5.285364 7.421348 2.727123 2.204430 4.202871 2.586365 3.444661 3.886413 3.446868 1.092460 2.137842 4.720599 5.065574 2.963044 5.914253 5.225670 6.229792 4.619116 4.684287 2.070947 3.623158 4.390051 0.000000 2.113164 3.902183 3.894847 4.652063 6.294941 4.604967 3.449520 5.933626 4.924060 2.188847 3.429906 3.914464 2.137124 1.090041 2.869175 6.659139 5.254473 4.243270 2.913384 5.050336 6.035312 6.648476 4.400398 5.946035 5.004384 2.424126 0.000000 7.895631 8.306910 8.775991 4.571806 6.543029 2.823879 3.173978 2.201934 3.908860 5.207907 4.133314 2.984620 4.446847 5.281357 6.414275 1.103476 5.216107 6.700419 7.722632 5.939283 2.566259 3.107520 4.286547 3.818425 2.447745 5.034524 6.277290 0.000000 9.410483 9.963143 10.222415 5.885758 7.790515 3.475151 4.298629 2.189713 4.323182 6.676218 5.528869 4.246863 5.666680 6.674984 7.928765 1.105263 5.384763 8.177025 9.268803 7.300080 2.522946 2.516351 5.011209 3.907180 3.519229 6.108014 7.674673 1.789255 0.000000 8.736507 9.453704 9.911055 6.155312 8.245097 2.804767 3.759970 2.197142 3.226432 6.316029 5.463433 4.184566 4.876112 6.006045 7.649167 1.104826 4.565835 8.151473 8.818397 7.543678 3.111767 2.538089 3.664637 2.663196 3.873445 5.097017 6.877977 1.785577 1.789036 0.000000 6.501868 8.293597 7.788143 6.529250 8.731953 2.820921 3.185810 3.895741 2.200879 5.209285 5.264415 4.439928 3.012895 4.152534 6.518608 5.212098 1.103649 7.565807 7.135082 7.646361 4.262300 3.803404 2.567940 3.106746 5.051710 2.461005 4.505897 5.642525 6.025336 5.291728 0.000000 8.066072 9.677334 9.205709 7.087880 9.326651 2.803684 3.769128 3.212103 2.197011 6.320549 5.991691 4.865191 4.212185 5.485348 7.703174 4.557365 1.104779 8.573600 8.538562 8.372620 3.642636 2.645991 3.111716 2.537437 5.116183 3.873544 6.043281 5.286115 5.129705 4.635298 1.784660 0.000000 7.904733 9.682790 9.402330 7.924150 10.197492 3.475505 4.310156 4.316800 2.190988 6.676512 6.659362 5.659124 4.272766 5.544332 8.036505 5.390269 1.105407 9.101224 8.634063 9.128124 4.996427 3.896121 2.523546 2.517848 6.131166 3.522116 5.843961 6.035673 6.139036 5.144976 1.790967 1.788620 0.000000 4.015426 2.718350 2.723298 3.429107 2.688147 7.576566 6.221166 8.209680 8.658390 3.472910 3.909718 5.304673 5.942661 4.747766 2.169658 8.556474 9.215086 1.092249 2.613665 2.161895 7.748237 9.205447 8.476625 9.528733 5.821332 6.870196 4.995797 7.735785 9.221619 9.212104 8.555226 9.617934 10.114130 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H14F3NO2</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="-2.736015"
                                 y3="-2.519663"
                                 z3="0.291614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.166427"
                                 y3="-1.066712"
                                 z3="1.258636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.162435"
                                 y3="-1.330533"
                                 z3="-0.990384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.748974"
                                 y3="2.24294"
                                 z3="-0.256916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.647655"
                                 y3="3.546036"
                                 z3="-0.40593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.407611"
                                 y3="-0.172902"
                                 z3="0.0234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.019719"
                                 y3="-0.179894"
                                 z3="0.024826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.176294"
                                 y3="1.071806"
                                 z3="-0.210974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.198981"
                                 y3="-1.403995"
                                 z3="0.252031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.891355"
                                 y3="-0.218671"
                                 z3="0.023821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.13026"
                                 y3="0.994038"
                                 z3="-0.115804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.268475"
                                 y3="1.025595"
                                 z3="-0.111536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2729"
                                 y3="-1.406587"
                                 z3="0.160808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.120556"
                                 y3="-1.418722"
                                 z3="0.162916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.331576"
                                 y3="-0.084116"
                                 z3="0.007099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.413392"
                                 y3="1.897219"
                                 z3="1.074161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.459475"
                                 y3="-2.213292"
                                 z3="-1.038726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.943571"
                                 y3="1.154835"
                                 z3="-0.135332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.306238"
                                 y3="-1.238855"
                                 z3="0.140381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.19627"
                                 y3="2.391909"
                                 z3="-0.275435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.661124"
                                 y3="1.683192"
                                 z3="-0.973655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.148421"
                                 y3="0.783584"
                                 z3="-0.651623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.695794"
                                 y3="-2.032503"
                                 z3="1.008343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.162997"
                                 y3="-1.099623"
                                 z3="0.699784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.741573"
                                 y3="2.004994"
                                 z3="-0.202045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.796269"
                                 y3="-2.361207"
                                 z3="0.251655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.627757"
                                 y3="-2.378045"
                                 z3="0.266041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.459648"
                                 y3="2.215793"
                                 z3="1.52863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.005717"
                                 y3="2.801701"
                                 z3="0.844659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.967107"
                                 y3="1.305999"
                                 z3="1.825493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.513634"
                                 y3="-2.543713"
                                 z3="-1.501597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.00509"
                                 y3="-1.60456"
                                 z3="-1.781887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.068645"
                                 y3="-3.108273"
                                 z3="-0.815466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.031081"
                                 y3="1.255727"
                                 z3="-0.14756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.15050959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,8,9,13,14,12,18,7,10,15,11,20,19,1,2,3,6,5,4/E:(1,2)(3,4)(15,16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:34FFFOO1NC3CCC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;;s4s10;s7s11;s7;s10s13;s10;s8;s9;s15;s1s2s3s15;s4s5s18;s8;s8;s9;s9;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5418382 0.1835212 0.1449493</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= 11026 NPrTT= 57078 LenC2= 9440 LenP2D= 30506.</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= 228 RedAO= T EigKep= 2.90D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 219 219 220 220 220 MxSgAt= 34 MxSgA2= 34.</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">-1044.99917102594</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.10130617129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102135145346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.09533746847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005968702818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.66173756275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.433599905720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.66173268737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004875381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.44861338902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.213119298350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.89758815799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.448974768974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.72740714026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.170181017737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.39712590783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.669718767575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.38302461557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014101292262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40201222840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018987612832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40260118746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000588959062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40269399240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092804941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40276604058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072048177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40276946956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003428978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277118553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001715966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277125701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277127470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277127693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277127708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40277127710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1045.40277128</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.040579646114e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.567772139569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.923159804132e+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=346957189.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      178138 IEndB=      178138 NGot=  4160749568 MDV=  3819796760</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3819796760 LenY=  3819744335</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=  26106 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 4160748996 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=346789242.</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= 26106 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.52D+03 3.48D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 3.81D+02 3.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.16D+00 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 5.24D-04 2.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 9.35D-08 3.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.07D-11 3.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.75D-15 7.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 503 with 105 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 197.52 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">307.647 -41.766 190.048 4.942 -5.533 94.859</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">687.346 -171.101 431.992 20.299 -31.160 153.420</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">PT1896.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T07:12:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-24.31898 -24.30839 -24.30836 -18.82426 -18.75902 -14.05187 -10.16544 -10.03456 -9.99480 -9.97983 -9.97495 -9.96058 -9.95852 -9.94799 -9.93850 -9.93184 -9.92513 -9.92031 -9.91167 -9.90901 -1.19872 -1.12402 -1.11527 -1.01674 -0.94856 -0.89774 -0.80930 -0.78021 -0.72685 -0.71754 -0.70241 -0.67570 -0.67078 -0.61530 -0.60810 -0.59372 -0.58078 -0.56243 -0.53369 -0.52301 -0.51209 -0.49942 -0.48486 -0.47230 -0.46906 -0.43758 -0.42567 -0.41873 -0.41604 -0.41209 -0.40336 -0.40025 -0.39881 -0.39043 -0.38584 -0.37281 -0.36901 -0.36734 -0.36243 -0.35919 -0.35622 -0.35446 -0.35213 -0.35121 -0.33804 -0.33238 -0.32534 -0.31544 -0.30855 -0.30457 -0.25620 -0.23349 -0.22628 -0.19215</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.11729 -0.05540 -0.04176 0.01164 0.01715 0.03688 0.05067 0.05475 0.06551 0.06736 0.07500 0.08099 0.08600 0.10089 0.10602 0.11641 0.11953 0.12045 0.12397 0.13587 0.14156 0.14848 0.15504 0.16191 0.16521 0.16962 0.17285 0.17931 0.18885 0.20019 0.21035 0.21382 0.22146 0.23205 0.23588 0.23605 0.24392 0.25320 0.25866 0.25975 0.27112 0.27318 0.27913 0.28789 0.29433 0.30030 0.30283 0.31433 0.31878 0.33643 0.34596 0.35422 0.35848 0.36172 0.36581 0.36778 0.37088 0.38365 0.38938 0.39734 0.40389 0.41993 0.42184 0.43318 0.44799 0.45276 0.46395 0.47821 0.48010 0.49904 0.50610 0.50780 0.53213 0.53682 0.56067 0.58201 0.59621 0.61055 0.61180 0.65788 0.69962 0.71455 0.73165 0.73420 0.74225 0.76757 0.76856 0.77426 0.80636 0.82452 0.83164 0.84891 0.86020 0.86892 0.87383 0.89171 0.91293 0.93347 0.94006 0.95264 0.95847 0.96237 0.98183 0.99771 1.00722 1.01024 1.03949 1.05681 1.07089 1.07455 1.08150 1.08754 1.09429 1.10297 1.11979 1.12974 1.13686 1.14851 1.16293 1.17754 1.18794 1.20687 1.25648 1.29959 1.32757 1.39632 1.43564 1.47346 1.53930 1.68121 1.73891 1.75371 1.88302 2.18758 22.21692 22.38902 22.45150 22.49146 22.50832 22.51065 22.55900 22.58079 22.59658 22.62116 22.66291 22.71208 22.74135 22.77796 31.53427 41.51458 41.55279 52.88845 52.93693 53.05536</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">F F F O O N C 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="34">-0.165395 -0.153693 -0.153713 -0.253523 -0.196647 -0.153064 0.502994 -0.396206 -0.394985 0.219003 0.186210 -0.542374 -0.396460 -0.370610 0.268153 -0.657957 -0.657945 -0.411010 0.249465 0.127285 0.235592 0.228360 0.229551 0.230377 0.272672 0.235905 0.269513 0.246049 0.224172 0.217877 0.240310 0.221196 0.222525 0.276371</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">F F F O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.165395 -0.153693 -0.153713 -0.253523 -0.196647 -0.153064 0.502994 0.067746 0.064943 0.219003 0.186210 -0.269702 -0.160554 -0.101097 0.268153 0.030141 0.026087 -0.134639 0.249465 0.127285</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">3.54762330e+00 -1.41153860e+00 1.62770703e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.07647384e+02 -4.17664393e+01 1.90047981e+02 4.94245734e+00 -5.53307478e+00 9.48592043e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-44.7133 -7.1742 -5.6242 -0.0002 0.0006 0.0006 3.4809 32.4983 46.9744</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">-44.6932 32.4982 46.9721 74.0584 75.1264 104.5411 112.5088 133.4112 146.2488 189.4190 212.3057 217.0287 237.3791 246.5560 252.5273 288.0773 307.9605 314.1033 343.0757 372.6324 416.0448 444.0417 453.5527 461.4565 473.4271 498.6812 538.2180 562.9332 606.8847 613.6530 646.8371 661.9050 663.0233 667.4045 736.9439 743.4512 767.8039 787.6714 792.9823 803.4777 850.4158 856.6629 857.1175 902.6159 926.4642 951.6729 963.8910 988.3937 1017.0241 1020.7798 1073.9633 1076.9704 1095.0380 1095.8979 1108.9212 1162.6836 1186.5190 1202.5276 1215.2629 1251.1153 1270.0211 1284.9573 1298.0052 1340.1537 1348.7854 1369.8122 1387.9752 1392.7841 1394.3375 1436.4722 1464.1914 1468.4200 1469.6870 1479.1143 1482.6314 1496.4732 1507.4268 1511.0269 1536.3881 1570.6842 1631.3267 1686.3114 2987.7831 2988.8080 3001.7726 3006.6970 3050.3477 3055.3959 3085.5567 3086.0187 3094.9975 3096.8548 3171.1967 3188.2314 3189.8694 3210.7580</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">15.9717 4.3445 4.1005 3.1533 3.5155 4.4484 6.8334 4.7682 4.4244 2.2291 1.0912 2.3248 2.7435 4.8733 5.6292 7.6941 6.5638 3.8117 4.3362 4.2715 4.0419 3.9917 7.7577 7.8226 6.8930 3.1787 3.5147 4.7927 11.5232 6.7433 5.9464 8.8234 2.8817 5.1716 3.4618 6.6424 3.6043 1.1474 1.4552 1.5858 1.8303 1.7935 2.2148 5.6809 2.2233 1.3609 2.9614 10.1580 2.8890 9.1982 2.2074 1.8285 1.7264 3.7378 5.2438 2.0131 2.7600 2.5389 1.9310 1.5387 1.5145 1.2087 1.3790 1.2727 1.3307 3.3087 1.6543 1.2783 1.2305 3.9665 2.8049 1.1009 1.0668 1.1369 1.0600 1.1187 4.0207 1.3712 3.3133 8.6048 7.0778 9.9203 1.0357 1.0358 1.0606 1.0611 1.1027 1.1023 1.0998 1.0998 1.1015 1.1012 1.0886 1.0907 1.0922 1.0936</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0188 0.0027 0.0053 0.0102 0.0117 0.0286 0.0510 0.0500 0.0558 0.0471 0.0290 0.0645 0.0911 0.1745 0.2115 0.3762 0.3668 0.2216 0.3007 0.3495 0.4122 0.4637 0.9402 0.9814 0.9103 0.4657 0.5999 0.8948 2.5005 1.4961 1.4659 2.2776 0.7464 1.3572 1.1077 2.1631 1.2519 0.4194 0.5391 0.6032 0.7799 0.7755 0.9587 2.7269 1.1243 0.7262 1.6211 5.8468 1.7606 5.6470 1.5001 1.2496 1.2197 2.6449 3.7992 1.6034 2.2893 2.1632 1.6802 1.4190 1.4393 1.1759 1.3689 1.3467 1.4263 3.6578 1.8777 1.4610 1.4095 4.8223 3.5429 1.3987 1.3577 1.4655 1.3728 1.4760 5.3830 1.8446 4.6080 12.5074 11.0977 16.6207 5.4475 5.4515 5.6304 5.6518 6.0453 6.0631 6.1691 6.1713 6.2164 6.2222 6.4503 6.5322 6.5478 6.6422</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.0015 0.1037 0.0129 0.1219 0.2862 2.6523 1.7661 2.0298 1.1794 1.7692 0.1551 1.8312 0.6774 0.8532 2.0388 0.5126 0.3024 0.4508 0.8994 2.1557 9.4672 2.2439 4.2625 9.6971 0.5270 5.6805 7.4516 2.6075 23.5755 1.3115 0.5080 3.0262 4.4459 4.0845 0.9705 0.0833 41.8749 4.9366 0.7897 22.2711 33.8460 24.1160 40.3258 56.9727 4.4281 2.9938 2.4683 232.4065 0.2126 265.3094 14.0559 27.0888 15.1140 102.9079 116.6752 24.5082 29.0149 123.2024 27.4172 114.3012 74.3071 3.8647 3.5956 12.8604 108.8756 3.3997 11.6701 8.2446 38.2878 186.6847 11.8556 10.3057 5.8261 0.6073 2.5206 32.9813 70.8258 27.3616 78.3041 61.6559 1127.9893 324.4378 26.5026 24.4077 44.4070 48.4970 3.9378 6.6627 32.3072 46.3697 16.1930 66.6338 9.2345 2.6496 6.3216 5.5213</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">9 9 9 8 8 7 6 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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                        <array dataType="xsd:double" id="a1.60" size="3">0.000042479 0.000022925 0.000034363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000067379 0.000078734 0.000043454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000023795 -0.000022020 -0.000018294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000013313 0.000018545 -0.000027345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000090037 -0.000004812 -0.000015125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000025315 -0.000029727 0.000009510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">0.000021889 0.000026287 0.000017347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000056413 -0.000106661 0.000000773</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.099204"
                        y3="1.316238"
                        z3="-1.214875"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.09876"
                        y3="1.445112"
                        z3="1.0459"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.783812"
                        y3="-2.173771"
                        z3="0.110906"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.719165"
                        y3="-3.428949"
                        z3="0.175659"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.440518"
                        y3="0.135386"
                        z3="-0.011158"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.053398"
                        y3="0.181892"
                        z3="-0.01659"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.172667"
                        y3="-1.142436"
                        z3="0.150801"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.267372"
                        y3="1.354942"
                        z3="-0.163223"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.855398"
                        y3="0.30326"
                        z3="-0.022552"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.129469"
                        y3="-0.936762"
                        z3="0.046717"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.267825"
                        y3="-1.007748"
                        z3="0.045031"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.342115"
                        y3="1.435244"
                        z3="-0.081341"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.050418"
                        y3="1.487081"
                        z3="-0.087164"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.298903"
                        y3="0.208933"
                        z3="-0.018501"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.392683"
                        y3="-1.896065"
                        z3="-1.180639"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.544263"
                        y3="2.078012"
                        z3="1.174452"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.946256"
                        y3="-1.018416"
                        z3="0.04762"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.239976"
                        y3="1.396802"
                        z3="-0.085588"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.234805"
                        y3="-2.282386"
                        z3="0.115866"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.636756"
                        y3="-1.783372"
                        z3="0.873902"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.150367"
                        y3="-0.908778"
                        z3="0.610998"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.785794"
                        y3="2.041524"
                        z3="-0.882191"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.224603"
                        y3="1.050567"
                        z3="-0.625302"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.712689"
                        y3="-2.003853"
                        z3="0.078308"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.892614"
                        y3="2.378324"
                        z3="-0.11326"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.529875"
                        y3="2.464877"
                        z3="-0.134344"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.432571"
                        y3="-2.159706"
                        z3="-1.656388"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.958158"
                        y3="-2.829102"
                        z3="-1.003757"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.9665"
                        y3="-1.277024"
                        z3="-1.893495"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.60586"
                        y3="2.40696"
                        z3="1.653237"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.068873"
                        y3="1.410742"
                        z3="1.88161"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.179494"
                        y3="2.96705"
                        z3="1.007064"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.036224"
                        y3="-1.08891"
                        z3="0.050323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.15050959999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,8,9,13,14,12,18,7,10,15,11,20,19,1,2,3,6,5,4/E:(1,2)(3,4)(15,16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:34FFFOO1NC3CCC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;;s4s10;s7s11;s7;s10s13;s10;s8;s9;s15;s1s2s3s15;s4s5s18;s8;s8;s9;s9;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
