<?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-KIMIK2102</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000137535</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jul-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="-5.1333"
                        y3="-0.3432"
                        z3="0.1812"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.1258"
                        y3="-0.8643"
                        z3="-1.6674"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.8204"
                        y3="-2.0753"
                        z3="0.1128"/>
                  <atom elementType="O" id="a4" x3="2.1832" y3="1.8733" z3="0.5375"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.8773"
                        y3="0.1907"
                        z3="-0.4211"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.3065"
                        y3="0.1962"
                        z3="-0.8041"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.5328"
                        y3="-1.2447"
                        z3="-0.2722"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1273"
                        y3="0.1763"
                        z3="-2.3361"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.5546"
                        y3="1.0480"
                        z3="-0.4952"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.7018"
                        y3="-1.3504"
                        z3="1.2484"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0669"
                        y3="0.8589"
                        z3="-0.1483"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8305"
                        y3="-2.8016"
                        z3="1.6886"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.4260"
                        y3="0.5269"
                        z3="0.0191"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4943"
                        y3="-0.2696"
                        z3="-0.3570"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.6029"
                        y3="1.6443"
                        z3="0.8175"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7776"
                        y3="0.0613"
                        z3="0.0779"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.8863"
                        y3="1.9751"
                        z3="1.2523"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.9737"
                        y3="1.1836"
                        z3="0.8826"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.9406"
                        y3="-0.7853"
                        z3="-0.3165"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.4208"
                        y3="-1.6727"
                        z3="-0.7569"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6921"
                        y3="-1.8829"
                        z3="-0.5732"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.0439"
                        y3="-0.1572"
                        z3="-2.8358"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.8782"
                        y3="1.1735"
                        z3="-2.7166"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3247"
                        y3="-0.5010"
                        z3="-2.6463"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4712"
                        y3="2.0435"
                        z3="-0.9478"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.4634"
                        y3="0.5807"
                        z3="-0.8908"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6960"
                        y3="1.2032"
                        z3="0.5795"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5969"
                        y3="-0.8105"
                        z3="1.5733"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.8440"
                        y3="-0.9037"
                        z3="1.7625"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.9255"
                        y3="-0.6443"
                        z3="-0.9989"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.6976"
                        y3="-3.2781"
                        z3="1.2202"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9566"
                        y3="-2.8583"
                        z3="2.7743"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.9365"
                        y3="-3.3738"
                        z3="1.4207"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.3425"
                        y3="-1.1448"
                        z3="-0.9838"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.1815"
                        y3="2.3083"
                        z3="1.1475"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.0403"
                        y3="2.8490"
                        z3="1.8789"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.9656"
                        y3="1.4574"
                        z3="1.2314"/>
               </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="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 F 3 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.15110959999987</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/C14H18F3NO/c1-4-8-13(2,3)12(19)18-11-7-5-6-10(9-11)14(15,16)17/h5-7,9,18H,4,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,10,17,18,15,7,14,16,13,11,6,19,1,2,3,5,4/E:(2,3)(15,16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.1/rA:37FFFO1NCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s4s5s6;s10;s5;s13;s13;s14;s15;s16s17;s1s2s3s16;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s5;s12;s12;s12;s14;s15;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-23543.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=000137535.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000137535</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">19 19 19 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 1 1 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="37">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 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">19 19 19 11 11 13 30 7 8 9 11 10 20 21 22 23 24 25 26 27 12 28 29 31 32 33 14 15 16 34 17 35 18 19 18 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3659 1.3658 1.3649 1.23 1.3914 1.4161 1.0166 1.5525 1.5426 1.5423 1.5511 1.5336 1.0985 1.0976 1.0959 1.096 1.095 1.0967 1.0958 1.095 1.5219 1.0946 1.0953 1.0947 1.0945 1.0947 1.3846 1.3847 1.3948 1.0872 1.3948 1.0794 1.3948 1.4916 1.3948 1.0863 1.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">11 11 13 7 7 7 8 8 9 6 6 6 10 10 20 6 6 6 22 22 23 6 6 6 25 25 26 7 7 7 12 12 28 4 4 5 10 10 10 31 31 32 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">13 30 30 8 9 11 9 11 11 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 5 6 6 31 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 19 19 18 36 36 17 37 37 2 3 16 3 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">127.7258 117.7333 114.5399 110.195 109.0264 111.6028 107.4602 109.4251 109.0314 114.8174 109.1642 109.5149 108.7576 108.436 105.7614 111.0755 111.0667 111.9908 107.9788 107.1949 107.327 110.9233 111.3038 112.2929 107.5277 106.6302 107.9184 111.2119 110.5121 110.5472 108.3787 108.6234 107.4538 125.8887 120.8332 113.278 110.9944 110.2464 111.0114 108.0983 108.3389 108.0454 119.2802 119.2353 121.4845 119.2557 120.7957 119.9485 119.253 125.441 115.306 120.0077 120.0181 119.9742 120.0068 120.0684 119.9248 119.9923 121.0856 118.9221 105.1124 105.5576 113.6269 105.5676 113.5832 112.6198</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">13 13 30 30 11 11 30 30 8 8 8 9 9 9 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 8 8 8 11 11 11 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 7 7 7 28 28 28 29 29 29 5 5 15 15 5 5 14 14 13 13 34 34 13 13 35 35 14 14 19 19 14 14 14 18 18 18 15 15 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 11 11 11 13 13 13 13 7 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 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 6 4 6 14 15 14 15 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 5 4 5 4 5 12 28 29 12 28 29 12 28 29 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 18 19 18 19 18 36 18 36 17 37 17 37 1 2 3 1 2 3 16 37 16 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">0.1181 179.9954 -179.489 0.3883 -179.8149 0.11 -0.1972 179.7277 -179.0623 58.5408 -56.8167 63.2264 -59.1705 -174.528 -57.2738 -179.6707 64.9718 -64.8441 174.9618 54.9777 53.8303 -66.3638 173.6521 172.0849 51.8907 -68.0933 174.1837 54.5028 -66.6139 54.7597 -64.9212 173.9621 -63.7491 176.5701 55.4534 117.7662 -62.1181 -120.0017 60.1141 -2.7311 177.3846 176.4316 -63.1501 55.681 -60.9522 59.466 178.2971 53.6045 174.0228 -67.1461 59.8919 179.6406 -60.666 -61.7778 57.9709 177.6643 -178.2322 -58.4836 61.2099 179.9403 -0.0426 0.0171 -179.9657 -179.9422 0.1137 -0.019 -179.9631 -0.0101 -179.9667 179.9729 0.0163 0.0137 -179.9832 179.9634 -0.0335 0.0053 -179.9885 179.9619 -0.0319 179.9643 -59.9389 60.0033 0.0077 120.1045 -119.9533 -0.0071 179.9868 179.9898 -0.0162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 9758 LenP2D= 31242.</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= 226 RedAO= T EigKep= 6.24D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 202</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="105">0.00195 0.00232 0.00242 0.00302 0.00408 0.00472 0.00656 0.01477 0.01626 0.01653 0.01802 0.02030 0.02152 0.02157 0.02157 0.02176 0.02214 0.02231 0.02273 0.03356 0.03593 0.03775 0.04679 0.04745 0.04854 0.05116 0.05235 0.05427 0.05545 0.05554 0.05561 0.05565 0.05642 0.08265 0.08826 0.10305 0.10400 0.12161 0.12573 0.13949 0.15158 0.15674 0.15835 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16031 0.16060 0.16279 0.17011 0.21856 0.21914 0.22189 0.22859 0.22999 0.23733 0.24008 0.24571 0.25005 0.25008 0.25184 0.26574 0.27059 0.28345 0.28521 0.29091 0.29543 0.30344 0.33690 0.33914 0.34015 0.34064 0.34110 0.34134 0.34212 0.34230 0.34242 0.34270 0.34284 0.34292 0.34412 0.34934 0.35156 0.35239 0.35670 0.36491 0.38965 0.39145 0.41933 0.43686 0.44986 0.45243 0.46027 0.46535 0.48094 0.48664 0.49805 0.51915 0.57641 0.88342</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.63516601D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00195750 0.00000139 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000084 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">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 R36 R37 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 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.66445 2.69373 2.69377 2.39096 2.64842 2.68263 1.93238 2.96165 2.94653 2.92441 2.94002 2.92031 2.09651 2.10202 2.08879 2.08782 2.09199 2.08525 2.08897 2.08176 2.91791 2.09079 2.09406 2.09093 2.08802 2.09116 2.67931 2.69112 2.66676 2.07277 2.66357 2.06164 2.66947 2.83628 2.66772 2.06887 2.06550 2.25049 2.01916 2.01352 1.90411 1.93273 1.92509 1.89968 1.91137 1.89060 2.02002 1.87190 1.91843 1.90718 1.89662 1.84134 1.91138 1.93935 1.97015 1.88399 1.87161 1.88421 1.93324 1.91452 1.94984 1.89644 1.86584 1.90256 1.95597 1.91456 1.91508 1.90880 1.91072 1.85602 2.13808 2.15000 1.99511 1.93942 1.94169 1.94116 1.88061 1.87878 1.87932 2.04885 2.15094 2.08340 2.09642 2.09871 2.08805 2.08526 2.07939 2.11854 2.11092 2.06215 2.11011 2.12138 2.07637 2.08543 2.06898 2.10050 2.11371 1.85517 1.85547 1.97989 1.83055 1.96681 1.96474 -0.00162 3.14081 -3.13835 0.00408 -3.13356 0.00753 0.00318 -3.13891 -3.08320 1.06656 -0.92687 1.10956 -1.02387 -3.01731 -0.98306 -3.11649 1.17326 -1.12345 3.07997 0.96032 0.98729 -1.09247 3.07106 3.05120 0.97143 -1.14823 3.05043 0.95703 -1.15471 0.95734 -1.13606 3.03539 -1.11961 3.07018 0.95845 2.10917 -1.03327 -2.07825 1.06250 -0.00870 3.13204 3.11704 -1.04241 0.99050 -1.05158 1.07215 3.10507 0.94935 3.07308 -1.17719 1.03628 3.13172 -1.05648 -1.09074 1.00469 3.09967 -3.11787 -1.02243 1.07255 3.14063 -0.00018 -0.00049 -3.14129 -3.14121 0.00009 -0.00012 3.14117 0.00057 -3.13928 3.14138 0.00153 0.00068 -3.14142 -3.14061 0.00047 -0.00003 -3.14103 3.13977 -0.00122 3.13041 -1.04364 1.02244 -0.00945 2.09970 -2.11742 -0.00060 3.14039 3.14150 -0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">0.00010 0.00012 0.00009 0.00007 0.00016 0.00005 -0.00002 0.00006 -0.00006 -0.00003 0.00026 0.00004 0.00005 0.00000 0.00006 0.00000 0.00001 -0.00002 0.00007 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00005 0.00003 -0.00008 0.00003 0.00007 -0.00001 -0.00007 -0.00006 -0.00005 0.00001 0.00004 0.00011 -0.00005 -0.00006 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00005 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00007 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00014 0.00017 -0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00005 0.00012 -0.00008 -0.00004 0.00004 -0.00001 -0.00002 -0.00007 0.00004 0.00004 0.00016 0.00015 -0.00022 0.00012 -0.00009 -0.00007 -0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00003 -0.00004 0.00003 -0.00003 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00077 -0.00023 -0.00019 0.00002 0.00017 -0.00005 -0.00004 -0.00003 -0.00020 -0.00001 0.00052 0.00006 0.00009 -0.00007 0.00009 -0.00004 -0.00003 -0.00003 0.00005 -0.00006 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00020 -0.00002 -0.00017 0.00000 0.00001 -0.00002 -0.00007 -0.00008 -0.00014 0.00003 -0.00002 0.00007 -0.00002 -0.00005 0.00006 0.00011 -0.00013 -0.00002 0.00011 -0.00013 0.00009 0.00009 0.00000 -0.00004 -0.00011 -0.00004 -0.00009 0.00008 0.00006 -0.00002 -0.00013 0.00008 -0.00017 0.00017 -0.00020 -0.00002 0.00010 0.00013 -0.00003 -0.00003 -0.00002 0.00005 0.00004 -0.00001 -0.00012 0.00003 0.00009 -0.00011 -0.00001 -0.00007 0.00008 0.00004 0.00007 -0.00024 0.00033 -0.00008 -0.00013 -0.00007 0.00019 0.00001 -0.00023 0.00022 0.00029 -0.00025 -0.00004 0.00014 -0.00013 0.00000 -0.00022 0.00004 0.00018 0.00018 0.00007 -0.00059 0.00033 0.00000 0.00008 -0.00059 0.00073 -0.00097 0.00035 -0.00034 -0.00048 0.00004 -0.00010 -0.00016 -0.00024 -0.00024 -0.00024 -0.00032 -0.00032 -0.00006 -0.00014 -0.00014 -0.00164 -0.00161 -0.00182 -0.00148 -0.00145 -0.00166 -0.00159 -0.00156 -0.00177 -0.00031 -0.00029 -0.00044 -0.00044 -0.00042 -0.00056 -0.00049 -0.00046 -0.00061 -0.00108 -0.00240 -0.00101 -0.00234 -0.00105 -0.00238 -0.00050 -0.00047 -0.00051 -0.00035 -0.00032 -0.00036 -0.00048 -0.00045 -0.00049 -0.00028 -0.00025 -0.00021 -0.00026 -0.00023 -0.00019 -0.00030 -0.00027 -0.00023 -0.00016 -0.00021 -0.00003 -0.00008 0.00013 0.00028 -0.00001 0.00014 0.00002 0.00017 0.00007 0.00023 0.00005 0.00006 -0.00010 -0.00009 0.00002 -0.00005 -0.00014 -0.00022 0.00132 0.00112 0.00161 0.00148 0.00127 0.00176 -0.00006 0.00002 -0.00007 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">-0.00055 0.00037 0.00030 0.00005 0.00004 0.00008 0.00003 0.00013 0.00005 -0.00005 0.00013 0.00005 0.00001 0.00010 0.00003 0.00006 0.00007 0.00001 0.00010 0.00006 0.00007 0.00006 0.00005 0.00006 0.00008 0.00008 -0.00010 0.00007 0.00005 0.00008 0.00012 0.00004 -0.00001 0.00007 0.00009 0.00001 0.00010 0.00010 -0.00005 -0.00006 -0.00007 -0.00004 0.00039 -0.00010 -0.00016 -0.00003 -0.00004 -0.00015 0.00026 0.00001 0.00002 -0.00012 -0.00010 -0.00015 0.00001 0.00012 0.00019 -0.00005 -0.00003 -0.00001 -0.00002 0.00010 -0.00005 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00003 -0.00011 0.00000 0.00012 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00010 0.00004 0.00006 0.00000 0.00006 -0.00006 -0.00006 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00007 -0.00007 -0.00002 0.00007 -0.00005 0.00010 0.00019 0.00001 0.00001 -0.00014 -0.00015 -0.00004 0.00005 0.00022 0.00031 0.00012 0.00010 -0.00015 -0.00016 0.00109 0.00121 0.00130 0.00128 0.00140 0.00150 0.00109 0.00121 0.00130 0.00033 0.00035 0.00051 0.00018 0.00019 0.00036 -0.00001 0.00001 0.00017 0.00047 0.00037 0.00037 0.00064 0.00055 0.00055 0.00091 0.00081 0.00082 0.00055 0.00046 0.00060 0.00052 0.00037 0.00028 0.00031 0.00030 0.00035 0.00010 0.00009 0.00013 -0.00002 -0.00003 0.00001 0.00029 0.00028 0.00028 0.00029 0.00028 0.00028 0.00028 0.00027 0.00027 0.00003 0.00016 0.00005 0.00017 -0.00001 -0.00008 -0.00002 -0.00009 -0.00001 -0.00029 -0.00014 -0.00041 -0.00004 -0.00001 0.00004 0.00006 -0.00005 0.00002 0.00024 0.00030 -0.00242 -0.00239 -0.00258 -0.00270 -0.00266 -0.00285 0.00007 0.00001 0.00004 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">0.00021 0.00014 0.00011 0.00008 0.00021 0.00004 -0.00001 0.00010 -0.00014 -0.00006 0.00065 0.00012 0.00010 0.00003 0.00013 0.00002 0.00004 -0.00002 0.00015 0.00000 0.00003 0.00006 0.00006 0.00007 0.00008 0.00008 0.00011 0.00005 -0.00012 0.00008 0.00012 0.00002 -0.00009 -0.00001 -0.00005 0.00004 0.00008 0.00018 -0.00007 -0.00011 -0.00001 0.00007 0.00027 -0.00013 -0.00005 -0.00016 0.00006 -0.00006 0.00026 -0.00003 -0.00009 -0.00016 -0.00019 -0.00007 0.00008 0.00010 0.00006 0.00003 -0.00019 0.00016 -0.00023 0.00008 0.00005 0.00014 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00023 0.00002 0.00020 -0.00012 -0.00003 -0.00006 0.00009 0.00005 0.00008 -0.00035 0.00037 -0.00002 -0.00013 0.00000 0.00013 -0.00005 -0.00018 0.00023 0.00031 -0.00026 -0.00006 0.00013 -0.00006 -0.00007 -0.00024 0.00011 0.00013 0.00028 0.00026 -0.00058 0.00034 -0.00014 -0.00007 -0.00062 0.00077 -0.00074 0.00066 -0.00023 -0.00038 -0.00011 -0.00026 0.00092 0.00097 0.00106 0.00104 0.00109 0.00118 0.00102 0.00106 0.00116 -0.00131 -0.00127 -0.00131 -0.00130 -0.00126 -0.00131 -0.00160 -0.00156 -0.00160 0.00015 0.00007 -0.00007 0.00020 0.00013 -0.00002 0.00042 0.00035 0.00021 -0.00053 -0.00194 -0.00041 -0.00182 -0.00068 -0.00209 -0.00019 -0.00017 -0.00016 -0.00025 -0.00023 -0.00022 -0.00050 -0.00048 -0.00048 0.00002 0.00003 0.00007 0.00003 0.00004 0.00009 -0.00001 0.00000 0.00004 -0.00012 -0.00005 0.00002 0.00009 0.00012 0.00020 -0.00003 0.00004 0.00001 -0.00011 -0.00006 -0.00018 0.00001 0.00005 -0.00006 -0.00002 -0.00002 -0.00004 0.00010 0.00008 -0.00111 -0.00127 -0.00097 -0.00122 -0.00139 -0.00109 0.00002 0.00003 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.66466 2.69387 2.69389 2.39103 2.64863 2.68267 1.93237 2.96175 2.94639 2.92435 2.94066 2.92043 2.09662 2.10205 2.08892 2.08784 2.09203 2.08523 2.08912 2.08176 2.91795 2.09085 2.09413 2.09100 2.08810 2.09124 2.67942 2.69117 2.66664 2.07285 2.66370 2.06167 2.66939 2.83628 2.66767 2.06891 2.06558 2.25067 2.01910 2.01341 1.90410 1.93281 1.92535 1.89955 1.91132 1.89044 2.02008 1.87183 1.91869 1.90716 1.89653 1.84118 1.91119 1.93929 1.97023 1.88409 1.87167 1.88424 1.93305 1.91468 1.94961 1.89652 1.86589 1.90270 1.95597 1.91453 1.91506 1.90883 1.91072 1.85605 2.13785 2.15002 1.99532 1.93930 1.94166 1.94110 1.88070 1.87883 1.87940 2.04851 2.15131 2.08337 2.09629 2.09871 2.08818 2.08521 2.07921 2.11877 2.11124 2.06189 2.11005 2.12151 2.07632 2.08536 2.06874 2.10061 2.11383 1.85546 1.85573 1.97931 1.83089 1.96667 1.96467 -0.00225 3.14158 -3.13909 0.00474 -3.13379 0.00716 0.00307 -3.13917 -3.08227 1.06753 -0.92582 1.11060 -1.02278 -3.01613 -0.98204 -3.11543 1.17441 -1.12476 3.07871 0.95900 0.98599 -1.09373 3.06975 3.04960 0.96988 -1.14983 3.05058 0.95711 -1.15477 0.95754 -1.13593 3.03538 -1.11918 3.07053 0.95865 2.10864 -1.03521 -2.07866 1.06068 -0.00939 3.12995 3.11685 -1.04258 0.99034 -1.05183 1.07192 3.10484 0.94885 3.07259 -1.17767 1.03630 3.13175 -1.05641 -1.09071 1.00474 3.09976 -3.11788 -1.02243 1.07259 3.14050 -0.00023 -0.00047 -3.14120 -3.14108 0.00029 -0.00015 3.14122 0.00058 -3.13939 3.14132 0.00135 0.00069 -3.14137 -3.14068 0.00045 -0.00005 -3.14106 3.13987 -0.00114 3.12930 -1.04490 1.02146 -0.01067 2.09831 -2.11851 -0.00058 3.14042 3.14148 -0.00070</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">0.000261 0.000049 0.008048 0.001957</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.749009e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">19 19 19 11 11 13 30 7 8 9 11 10 20 21 22 23 24 25 26 27 12 28 29 31 32 33 14 15 16 34 17 35 18 19 18 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.41 1.4255 1.4255 1.2652 1.4015 1.4196 1.0226 1.5672 1.5592 1.5475 1.5558 1.5454 1.1094 1.1123 1.1053 1.1048 1.107 1.1035 1.1054 1.1016 1.5441 1.1064 1.1081 1.1065 1.1049 1.1066 1.4178 1.4241 1.4112 1.0969 1.4095 1.091 1.4126 1.5009 1.4117 1.0948 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">11 11 13 7 7 7 8 8 9 6 6 6 10 10 20 6 6 6 22 22 23 6 6 6 25 25 26 7 7 7 12 12 28 4 4 5 10 10 10 31 31 32 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">13 30 30 8 9 11 9 11 11 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 5 6 6 31 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 19 19 18 36 36 17 37 37 2 3 16 3 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">128.9437 115.6895 115.3662 109.0974 110.7375 110.2993 108.8436 109.5134 108.3231 115.7389 107.2517 109.9177 109.2736 108.6681 105.501 109.5138 111.1169 112.8812 107.9448 107.2353 107.9571 110.7665 109.694 111.7174 108.6582 106.9049 109.0085 112.0689 109.696 109.726 109.3661 109.4762 106.3422 122.5027 123.1857 114.3116 111.1205 111.2508 111.2205 107.7509 107.6461 107.6771 117.3906 123.2396 119.3698 120.1162 120.2472 119.6366 119.4768 119.14 121.3832 120.947 118.1525 120.9005 121.5462 118.9675 119.4863 118.544 120.3495 121.1065 106.2937 106.3105 113.4394 104.8827 112.6899 112.5713</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-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 =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">13 13 30 30 11 11 30 30 8 8 8 9 9 9 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 8 8 8 11 11 11 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 7 7 7 28 28 28 29 29 29 5 5 15 15 5 5 14 14 13 13 34 34 13 13 35 35 14 14 19 19 14 14 14 18 18 18 15 15 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">11 11 11 11 13 13 13 13 7 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 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">4 6 4 6 14 15 14 15 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 5 4 5 4 5 12 28 29 12 28 29 12 28 29 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 18 19 18 19 18 36 18 36 17 37 17 37 1 2 3 1 2 3 16 37 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-0.093 179.9551 -179.8142 0.2339 -179.5398 0.4316 0.1822 -179.8464 -176.6541 61.1097 -53.106 63.573 -58.6633 -172.879 -56.3254 -178.5617 67.2226 -64.3688 176.4695 55.022 56.5678 -62.5938 175.9587 174.8207 55.659 -65.7885 174.7765 54.8338 -66.1597 54.8515 -65.0912 173.9153 -64.1488 175.9085 54.915 120.8467 -59.2018 -119.0749 60.8766 -0.4987 179.4529 178.5933 -59.7259 56.7515 -60.2511 61.4297 177.9072 54.3936 176.0744 -67.4482 59.3747 179.4344 -60.5321 -62.495 57.5646 177.5981 -178.6408 -58.5811 61.4524 179.9446 -0.0101 -0.028 -179.9827 -179.978 0.005 -0.0072 179.9759 0.0327 -179.8676 179.9877 0.0874 0.0388 -179.9903 -179.9438 0.0271 -0.0017 -179.9675 179.8958 -0.07 179.3591 -59.7959 58.5812 -0.5412 120.3038 -121.3191 -0.0343 179.9312 179.9949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-5.1333"
                                 y3="-0.3432"
                                 z3="0.1812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.1258"
                                 y3="-0.8643"
                                 z3="-1.6674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.8204"
                                 y3="-2.0753"
                                 z3="0.1128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.1832" y3="1.8733" z3="0.5375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.8773"
                                 y3="0.1907"
                                 z3="-0.4211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.3065"
                                 y3="0.1962"
                                 z3="-0.8041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.5328"
                                 y3="-1.2447"
                                 z3="-0.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.1273"
                                 y3="0.1763"
                                 z3="-2.3361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.5546"
                                 y3="1.0480"
                                 z3="-0.4952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.7018"
                                 y3="-1.3504"
                                 z3="1.2484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0669"
                                 y3="0.8589"
                                 z3="-0.1483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.8305"
                                 y3="-2.8016"
                                 z3="1.6886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.4260"
                                 y3="0.5269"
                                 z3="0.0191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.4943"
                                 y3="-0.2696"
                                 z3="-0.3570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.6029"
                                 y3="1.6443"
                                 z3="0.8175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.7776"
                                 y3="0.0613"
                                 z3="0.0779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.8863"
                                 y3="1.9751"
                                 z3="1.2523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.9737"
                                 y3="1.1836"
                                 z3="0.8826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.9406"
                                 y3="-0.7853"
                                 z3="-0.3165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.4208"
                                 y3="-1.6727"
                                 z3="-0.7569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6921"
                                 y3="-1.8829"
                                 z3="-0.5732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.0439"
                                 y3="-0.1572"
                                 z3="-2.8358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.8782"
                                 y3="1.1735"
                                 z3="-2.7166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.3247"
                                 y3="-0.5010"
                                 z3="-2.6463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.4712"
                                 y3="2.0435"
                                 z3="-0.9478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.4634"
                                 y3="0.5807"
                                 z3="-0.8908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.6960"
                                 y3="1.2032"
                                 z3="0.5795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.5969"
                                 y3="-0.8105"
                                 z3="1.5733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.8440"
                                 y3="-0.9037"
                                 z3="1.7625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.9255"
                                 y3="-0.6443"
                                 z3="-0.9989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.6976"
                                 y3="-3.2781"
                                 z3="1.2202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.9566"
                                 y3="-2.8583"
                                 z3="2.7743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.9365"
                                 y3="-3.3738"
                                 z3="1.4207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.3425"
                                 y3="-1.1448"
                                 z3="-0.9838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.1815"
                                 y3="2.3083"
                                 z3="1.1475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.0403"
                                 y3="2.8490"
                                 z3="1.8789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.9656"
                                 y3="1.4574"
                                 z3="1.2314">
                              <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="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15110959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18F3NO/c1-4-8-13(2,3)12(19)18-11-7-5-6-10(9-11)14(15,16)17/h5-7,9,18H,4,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,10,17,18,15,7,14,16,13,11,6,19,1,2,3,5,4/E:(2,3)(15,16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.1/rA:37FFFO1NCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s4s5s6;s10;s5;s13;s13;s14;s15;s16s17;s1s2s3s16;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s5;s12;s12;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.168853 0.000000 2.174524 2.174604 0.000000 7.653169 7.222155 7.198265 0.000000 6.064250 5.262822 5.242918 2.335687 0.000000 8.514223 7.557052 7.536121 2.423707 2.459214 0.000000 8.724653 7.793936 7.409971 3.492701 3.022288 1.552521 0.000000 8.651254 7.357817 7.703074 3.468243 2.954646 1.542573 2.538376 0.000000 9.810625 8.965505 8.959090 2.714982 3.776637 1.542315 2.519976 2.487159 0.000000 8.956135 8.367168 7.641895 3.633699 3.624917 2.600190 1.533609 3.938211 3.085406 0.000000 7.307291 6.605045 6.583161 1.229982 1.391423 1.551081 2.566972 2.525244 2.518879 3.082965 0.000000 9.416246 8.849778 7.845185 5.088548 4.703837 3.933819 2.521369 5.055748 4.484721 1.521947 4.459120 0.000000 4.789783 4.297469 4.278104 2.981519 1.416121 3.836480 4.346898 4.277362 5.034126 4.698315 2.520476 5.655434 0.000000 3.679320 2.999268 2.981947 4.349271 2.416707 4.844022 5.121498 5.047262 6.192282 5.544808 3.741552 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="226">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">1.13097 0.86127 1.02872 0.89921 1.17193 1.38905 1.37615 0.33946 0.47883 0.47384 1.13098 0.86127 1.02812 0.90492 1.40710 1.41181 1.11613 0.49496 0.49181 0.30216 1.13098 0.86128 1.02810 0.90469 1.41613 1.13746 1.38194 0.49891 0.31250 0.47695 1.13244 0.85922 0.97052 0.84804 1.32298 1.04810 1.03810 0.42076 0.25349 0.31826 1.15910 0.83108 0.82019 0.75862 0.97504 1.04845 1.11169 0.11188 0.26730 0.37958 1.17434 0.81388 0.72271 0.52981 0.85579 0.87098 0.86018 0.05448 0.00863 -0.04383 1.17431 0.81413 0.72579 0.62656 0.91859 0.86019 0.88269 0.21399 0.08971 0.08552 1.17424 0.81422 0.72531 0.70300 0.92626 0.92873 0.86294 0.23100 0.23650 0.12780 1.17422 0.81424 0.72438 0.70797 0.87153 0.91104 0.93848 0.16507 0.19216 0.24814 1.17423 0.81424 0.72422 0.60588 0.93227 0.88463 0.86565 0.20536 0.08402 0.09081 1.17450 0.81394 0.78564 0.28699 0.88399 0.82692 0.78509 0.09885 0.07425 0.11680 1.17421 0.81432 0.72558 0.67792 0.92320 0.87733 0.92338 0.22256 0.13555 0.22385 1.17432 0.81400 0.76960 0.23619 0.84456 0.91361 0.85222 -0.12559 -0.08874 0.06131 1.17423 0.81397 0.74279 0.57445 0.91898 0.90013 0.85080 0.11845 0.23588 0.24345 1.17429 0.81402 0.75465 0.54215 0.96542 0.88072 0.80975 0.08673 0.15232 0.16998 1.17424 0.81403 0.75672 0.36643 0.89597 0.89154 0.86782 -0.13163 -0.04068 0.08824 1.17438 0.81404 0.75558 0.53260 0.92310 0.88570 0.81464 -0.05145 0.16624 0.20914 1.17433 0.81404 0.75090 0.55998 0.95965 0.86537 0.81523 0.18229 0.11091 0.18160 1.17470 0.81374 0.82054 0.27857 0.84709 0.78404 0.72604 0.10884 0.10576 0.09351 0.51646 0.27082 0.52138 0.30551 0.51304 0.25658 0.51336 0.24950 0.51863 0.28824 0.51304 0.25965 0.51514 0.27708 0.51355 0.24123 0.51970 0.25693 0.51957 0.26093 0.49956 0.19581 0.51534 0.27395 0.51531 0.26021 0.51561 0.27580 0.51651 0.22655 0.50884 0.16509 0.51890 0.23806 0.51559 0.21585</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1423 -0.7783 -0.8039</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3356</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.4979 -115.1309 -111.2803</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.4503 -8.4649 2.5109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5282 0.8388 4.6894 -13.4503 -8.4649 2.5109</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.1605 17.4125 3.5777 -38.1131 17.8138 7.2157 -18.8414 7.9773 2.3841 -12.2844</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7160.3047 -1358.9137 -867.1364 -86.9253 -85.3986 43.6145 48.2913 10.5061 20.4309 -1424.6431 -1295.1310 -348.0641 12.7953 -28.9122 11.7876</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="-5.145452"
                                 y3="-0.485421"
                                 z3="0.20527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.011381"
                                 y3="-0.978871"
                                 z3="-1.696862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.663626"
                                 y3="-2.203533"
                                 z3="0.170486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.219221"
                                 y3="1.974639"
                                 z3="0.513916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.909143"
                                 y3="0.259982"
                                 z3="-0.388449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.355044"
                                 y3="0.220541"
                                 z3="-0.831161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.509872"
                                 y3="-1.243405"
                                 z3="-0.293454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.155211"
                                 y3="0.177779"
                                 z3="-2.376948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.617374"
                                 y3="1.057411"
                                 z3="-0.513322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.636685"
                                 y3="-1.385154"
                                 z3="1.24016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.129672"
                                 y3="0.912461"
                                 z3="-0.167693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.749662"
                                 y3="-2.861264"
                                 z3="1.678977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.387663"
                                 y3="0.615133"
                                 z3="0.066948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.462304"
                                 y3="-0.235233"
                                 z3="-0.296746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.64767"
                                 y3="1.769066"
                                 z3="0.859937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.775331"
                                 y3="0.062753"
                                 z3="0.125882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.967607"
                                 y3="2.046231"
                                 z3="1.269378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.043633"
                                 y3="1.204941"
                                 z3="0.912602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.879107"
                                 y3="-0.868995"
                                 z3="-0.281812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.408769"
                                 y3="-1.678171"
                                 z3="-0.776973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.655676"
                                 y3="-1.866408"
                                 z3="-0.639176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.064877"
                                 y3="-0.228477"
                                 z3="-2.855742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.979475"
                                 y3="1.189852"
                                 z3="-2.783728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.307949"
                                 y3="-0.465261"
                                 z3="-2.683811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.548552"
                                 y3="2.0588"
                                 z3="-0.971707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.513024"
                                 y3="0.546735"
                                 z3="-0.912076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.743587"
                                 y3="1.209202"
                                 z3="0.570467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.524821"
                                 y3="-0.828224"
                                 z3="1.593943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.76003"
                                 y3="-0.919379"
                                 z3="1.732584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.957496"
                                 y3="-0.591949"
                                 z3="-0.951941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.632123"
                                 y3="-3.34691"
                                 z3="1.221061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.849722"
                                 y3="-2.946391"
                                 z3="2.776072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.854949"
                                 y3="-3.438389"
                                 z3="1.377379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.278356"
                                 y3="-1.127972"
                                 z3="-0.906899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.182065"
                                 y3="2.420582"
                                 z3="1.137955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.158046"
                                 y3="2.93566"
                                 z3="1.878667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.06432"
                                 y3="1.42614"
                                 z3="1.235014">
                              <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="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15110959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18F3NO/c1-4-8-13(2,3)12(19)18-11-7-5-6-10(9-11)14(15,16)17/h5-7,9,18H,4,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,10,17,18,15,7,14,16,13,11,6,19,1,2,3,5,4/E:(2,3)(15,16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.1/rA:37FFFO1NCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s4s5s6;s10;s5;s13;s13;s14;s15;s16s17;s1s2s3s16;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s5;s12;s12;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.268857 0.000000 2.269125 2.260027 0.000000 7.770815 7.240936 7.223777 0.000000 6.129131 5.240063 5.224130 2.338935 0.000000 8.592497 7.513471 7.492740 2.485193 2.485957 0.000000 8.702752 7.655637 7.252320 3.559976 3.005492 1.567239 0.000000 8.718296 7.291118 7.658760 3.530138 3.000950 1.559236 2.546859 0.000000 9.910069 8.944418 8.926158 2.765440 3.795057 1.547530 2.562939 2.526811 0.000000 8.888557 8.202687 7.423509 3.718177 3.577474 2.635896 1.545363 3.969640 3.162684 0.000000 7.417587 6.605151 6.586811 1.265239 1.401482 1.555790 2.562914 2.544071 2.515776 3.087422 0.000000 9.324135 8.670264 7.593746 5.204380 4.699465 3.994251 2.562314 5.102909 4.573304 1.544094 4.502840 0.000000 4.885376 4.333959 4.322907 2.973867 1.419587 3.869129 4.332993 4.326183 5.057936 4.644669 2.545670 5.639276 0.000000 3.725613 3.001852 2.989704 4.369706 2.424337 4.868282 5.073357 5.081265 6.219349 5.448310 3.773081 6.161502 1.417832 0.000000 5.073593 5.040132 5.035164 2.895005 2.501893 4.612967 5.262171 5.241328 5.487529 5.333795 3.082762 6.437958 1.424078 2.453316 0.000000 2.433983 2.436226 2.434566 5.362035 3.725424 6.206635 6.433169 6.438067 7.486655 6.667233 4.986706 7.316933 2.451439 1.411188 2.824408 0.000000 4.200034 4.703917 4.705799 4.255042 3.770248 6.006332 6.577760 6.559731 6.893312 6.571404 4.487572 7.545757 2.447469 2.813034 1.409502 2.427794 0.000000 2.788420 3.537636 3.542996 5.333762 4.267332 6.704687 7.099112 7.092381 7.793975 7.172345 5.292982 7.954258 2.849067 2.457077 2.462042 1.412624 1.411698 0.000000 1.409967 1.425460 1.425482 6.775621 4.920701 7.336335 7.398468 7.413971 8.715206 7.685698 6.268336 8.124774 3.809783 2.498563 4.324944 1.500897 3.815569 2.534926 0.000000 9.678357 8.499067 8.144768 4.450116 4.019299 2.172183 1.109427 2.752431 2.756163 2.179632 3.503838 2.804607 5.383048 6.064832 6.334863 7.446963 7.662695 8.167331 8.341993 0.000000 7.967296 6.808530 6.379873 4.034074 2.763109 2.209373 1.112343 2.729117 3.523182 2.173911 2.867244 2.749615 3.989808 4.442493 5.135767 5.814019 6.350281 6.657577 6.620116 1.768546 0.000000 9.709067 8.193415 8.531627 4.428855 4.035441 2.191896 2.811304 1.105342 2.728679 4.277577 3.503194 5.253057 5.392486 6.090832 6.324915 7.467486 7.653874 8.172272 8.375098 2.557568 3.095453 0.000000 8.817884 7.399777 8.023293 3.473951 3.299741 2.212044 3.521864 1.104829 2.802677 4.822267 2.764553 6.076222 4.449076 5.286335 5.173777 6.546295 6.452494 7.066888 7.585419 3.780940 3.747622 1.787440 0.000000 7.993771 6.416525 6.843121 4.023238 2.784119 2.235855 2.786384 1.107032 3.516106 4.243736 2.874153 5.182016 4.000031 4.468310 5.126992 5.832058 6.341583 6.660570 6.649230 3.085552 2.502930 1.781130 1.788947 0.000000 10.091186 9.111846 9.322658 2.764044 4.101369 2.196226 3.527526 2.730263 1.103465 4.193409 2.794908 5.645475 5.246827 6.469045 5.517208 7.669952 6.890787 7.868988 8.948372 3.744651 4.370447 3.002526 2.549606 3.784506 0.000000 10.766472 9.677689 9.640893 3.862836 4.642427 2.183993 2.756794 2.800225 1.105434 3.447457 3.483524 4.630060 5.981745 7.045942 6.525969 8.367103 7.935180 8.773772 9.519120 2.487536 3.749956 2.544783 3.214896 3.799433 1.794465 0.000000 10.039831 9.304725 9.082289 2.638468 4.064911 2.206822 2.878141 3.503430 1.101621 2.899035 2.732305 4.334210 5.190008 6.430516 5.427973 7.618801 6.799208 7.794734 8.910451 3.203845 3.909218 3.777099 3.789867 4.396190 1.771484 1.796894 0.000000 9.775485 9.149800 8.424272 3.786593 4.264645 2.889535 2.182834 4.319241 2.829266 1.106399 3.445299 2.177466 5.342986 6.306505 5.834324 7.499417 7.107704 7.866351 8.610815 2.521333 3.091658 4.513418 5.062088 4.831713 3.862387 3.024432 2.290517 0.000000 8.063352 7.590563 6.734430 3.186371 3.052122 2.868143 2.184510 4.271788 3.521578 1.108130 2.713677 2.180175 3.877762 4.734378 4.427376 5.846904 5.599996 6.234389 6.938189 3.097092 2.555973 4.820032 4.989397 4.462639 4.402448 4.089339 3.133029 1.772574 0.000000 6.212604 5.039281 5.021136 3.213730 1.022569 2.534357 2.715258 2.730032 4.038252 3.551413 2.062109 4.457322 2.074761 2.532184 3.381398 3.940093 4.522221 4.765959 4.890660 3.622400 2.146132 3.662293 3.258628 2.199806 4.463468 4.695852 4.460534 4.388982 3.250079 0.000000 10.238208 9.425075 8.439814 5.885663 5.427777 4.309206 2.824525 5.248844 4.733534 2.199943 5.131583 1.106470 6.498308 7.009159 7.360695 8.227733 8.523189 8.929262 8.991091 2.612799 3.091717 5.163983 6.273101 5.380866 5.834117 4.526227 4.603679 2.548399 3.107941 5.080810 0.000000 9.673600 9.256090 7.986946 5.656184 5.379779 4.825587 3.526705 6.066003 5.238304 2.200425 5.149278 1.104932 6.162729 6.708964 6.792174 7.744015 7.812664 8.259807 8.567439 3.813796 3.775716 6.257050 6.984069 6.192204 6.291752 5.345179 4.788804 2.517900 2.526870 5.273182 1.786232 0.000000 8.608151 7.914965 6.743387 5.518206 4.536767 4.302966 2.835237 5.221283 5.185857 2.201299 4.673669 1.106592 5.353765 5.630415 6.297116 6.747169 7.304093 7.521290 7.396094 3.186528 2.564631 5.448558 6.225026 5.062803 6.213340 5.309255 5.081159 3.106178 2.545701 4.138633 1.786379 1.785491 0.000000 4.074828 2.848807 2.829683 4.886507 2.642037 4.826243 4.828743 4.850004 6.300034 5.369695 4.040352 5.913714 2.186349 1.096862 3.451420 2.173798 3.909836 3.445181 2.687324 5.715154 4.011679 5.758231 5.198453 4.056869 6.641729 6.994820 6.626370 6.326209 4.828968 2.299648 6.662256 6.570243 5.257391 0.000000 6.139804 6.097332 6.091615 2.176763 2.743492 4.334212 5.152478 5.120967 4.925131 5.140863 2.787888 6.396746 2.175154 3.437393 1.090975 3.915334 2.185978 3.454518 5.415734 6.191264 5.258824 6.167930 4.971901 5.239597 4.862897 6.011078 4.753627 5.442628 4.260848 3.747573 7.285183 6.703695 6.444314 4.348160 0.000000 4.840315 5.616298 5.621028 4.684717 4.659047 6.716338 7.369395 7.344853 7.426691 7.256447 5.163859 8.279204 3.435321 3.907818 2.163328 3.421533 1.094798 2.170929 4.701608 8.453574 7.250607 8.435115 7.154012 7.233780 7.339753 8.505323 7.233573 7.675194 6.250611 5.492082 9.274132 8.455597 8.124648 5.004631 2.508003 0.000000 2.425549 3.792463 3.803722 6.348521 5.360121 7.795480 8.175027 8.168617 8.863659 8.198102 6.371576 8.923971 3.942070 3.446294 3.454241 2.179562 2.186755 1.093014 2.757301 9.245436 7.714390 9.249643 8.113025 7.716243 8.913554 9.854383 8.835605 8.887313 7.233311 5.837302 9.920197 9.172019 8.459326 4.344293 4.362353 2.515317 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6242249 0.1592931 0.1482691</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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 9736 LenP2D= 31104.</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= 226 RedAO= T EigKep= 6.91D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37.</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">-972.194322027164</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.193139971705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001182055459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.518974717948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.325834746243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.474844331774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044130386174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.634378624872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159534293098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.655228947222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020850322350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.656100733624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000871786402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.656316097667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215364043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.656326794104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010696437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.656489087081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162292977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.656489138045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.656489562868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000424823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.656489610995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.656489647632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.656489649354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.656489649583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.656489649602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-972.656489650</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.692272961861e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.219771514915e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.807814907074e+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=335023170.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      175016 IEndB=      175016 NGot=  2818572288 MDV=  2489397547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2489397547 LenY=  2489346030</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.23628657e+00 -3.06192614e-01 -3.16282056e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">9 9 9 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033146761 0.018045058 0.018472756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000124658 -0.000695645 -0.047335760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009128571 -0.044757151 0.015590554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003038572 0.039134754 0.027032283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009532276 -0.002910181 -0.000036823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012546326 0.000185970 -0.003477125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004053199 0.004640495 0.003228109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003683270 -0.000994925 -0.001477104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001217192 0.005578644 0.002918034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147615 -0.001676520 -0.002923582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014322770 -0.037927077 -0.025383805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000361703 -0.002366600 0.003729339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035663201 -0.001226837 -0.006436457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010199450 -0.014444564 -0.008295853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012962150 0.028894589 0.021858455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004954674 0.001511854 0.000437474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002718348 -0.000016954 0.000454422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015171291 0.007876693 0.007793009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016678484 0.018366559 0.009675114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005218919 -0.000664130 -0.004500904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006718028 -0.006347020 -0.002384214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005342961 -0.001951403 -0.001339991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000524757 0.005618067 -0.002297185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005583680 -0.005459784 -0.003843785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001149738 0.004717189 -0.001594801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003407014 -0.005421918 -0.003393221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000697801 0.000942511 0.004490032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004535865 0.005894644 0.001409947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005507474 0.005631836 0.002792017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004795629 -0.002983038 -0.003021994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005431307 -0.004449393 -0.002846167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000982540 -0.002742015 0.006862837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005396829 -0.005128071 -0.001515792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001409572 -0.005101495 -0.003786022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012474244 -0.002711690 -0.003870098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000441997 0.004251300 0.002999726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005873892 -0.001313751 0.000016573</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047335760</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012223333</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">-972.674424784590</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674479564302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054779713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674714183540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234619238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674712493720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001689820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674715160296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002666576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674715122183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674715172653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674715176238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674715176352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674715176439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674715176428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-972.674715176</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.679933007014e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.183062264021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.790277603021e+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=335023170.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      175016 IEndB=      175016 NGot=  2818572288 MDV=  2489397547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2489397547 LenY=  2489346030</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=  25651 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="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">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">9.679933007014D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2239.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T22:48:51.000+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="37">F F F 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.149429 -0.149258 -0.148919 -0.211898 -0.462936 0.153033 -0.391491 -0.729992 -0.747240 -0.381300 0.153026 -0.697906 0.548524 -0.573124 -0.350027 0.317326 -0.223970 -0.414291 0.247177 0.212726 0.173111 0.230379 0.237141 0.193125 0.227311 0.207782 0.245219 0.223368 0.219499 0.304633 0.210718 0.224484 0.208591 0.256942 0.326065 0.243041 0.268559</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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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13102 0.86124 1.03090 0.90926 1.14895 1.39155 1.37176 0.34798 0.48845 0.48086 1.13104 0.86124 1.03029 0.91536 1.40736 1.40947 1.08928 0.50442 0.49711 0.32423 1.13104 0.86125 1.03024 0.91540 1.40630 1.12370 1.37626 0.50363 0.33796 0.48437 1.13250 0.85918 0.97222 0.86443 1.32114 1.03179 1.02885 0.43507 0.26156 0.33203 1.15913 0.83108 0.82068 0.76355 0.97157 1.04278 1.10957 0.11146 0.26462 0.38489 1.17438 0.81390 0.72219 0.54004 0.85199 0.86387 0.85374 0.06232 0.00658 -0.03276 1.17435 0.81415 0.72420 0.64119 0.91280 0.85029 0.87813 0.21372 0.08691 0.08296 1.17427 0.81425 0.72414 0.71111 0.92007 0.92582 0.85251 0.22193 0.23896 0.12648 1.17424 0.81427 0.72376 0.71441 0.86489 0.90919 0.93521 0.16035 0.18755 0.24012 1.17428 0.81426 0.72252 0.62243 0.92639 0.87597 0.85734 0.19538 0.08811 0.09002 1.17459 0.81392 0.78708 0.30951 0.87026 0.81814 0.77182 0.09867 0.07154 0.12367 1.17426 0.81436 0.72402 0.69180 0.91669 0.86673 0.91750 0.22365 0.13777 0.22548 1.17439 0.81408 0.76675 0.29079 0.83089 0.90482 0.83678 -0.11494 -0.10050 0.07398 1.17430 0.81399 0.74326 0.59751 0.90633 0.89316 0.83714 0.12122 0.22666 0.24295 1.17437 0.81406 0.75501 0.56222 0.95321 0.87035 0.79483 0.09339 0.15407 0.17868 1.17428 0.81407 0.75638 0.38317 0.88864 0.88249 0.86167 -0.14483 -0.05937 0.09809 1.17441 0.81409 0.75592 0.53629 0.91080 0.88706 0.80823 -0.06041 0.15575 0.21047 1.17437 0.81407 0.75088 0.57458 0.95268 0.85971 0.80526 0.17420 0.11131 0.18855 1.17490 0.81367 0.81441 0.37034 0.80361 0.77292 0.70268 0.10551 0.10232 0.09085 0.51210 0.28009 0.51552 0.31564 0.50922 0.26474 0.50942 0.25459 0.51306 0.29367 0.50954 0.26255 0.51104 0.28655 0.51015 0.24856 0.51469 0.26879 0.51413 0.27063 0.49690 0.19802 0.51052 0.27988 0.51072 0.26576 0.51074 0.28169 0.51243 0.23708 0.50384 0.17786 0.51436 0.24816 0.51145 0.22152</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">F F F 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.161958 -0.169804 -0.170138 -0.238776 -0.459313 0.143758 -0.378688 -0.709543 -0.723994 -0.366696 0.160792 -0.692252 0.522954 -0.556511 -0.350184 0.345400 -0.192627 -0.405604 0.248798 0.207806 0.168836 0.226041 0.235995 0.193271 0.227907 0.202415 0.241289 0.216526 0.215238 0.305084 0.209600 0.223516 0.207570 0.250483 0.318299 0.237476 0.267031</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.35701325e+00 -2.61768402e-01 -3.04626680e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4492 -0.6653 -0.7743</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5971</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.3212 -116.3420 -111.7722</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.3115 -9.3846 2.1480</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1760 -0.1969 4.3729 -15.3115 -9.3846 2.1480</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.6049 15.6708 -0.1586 -37.5539 21.2545 6.7397 -18.1955 7.8475 2.5482 -13.1658</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7096.1565 -1462.6438 -883.5933 -135.8907 -62.0327 2.8518 42.4875 45.2183 13.4502 -1438.2303 -1289.5183 -366.3363 10.0746 -17.8641 0.4186</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">-972.6747152</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.384E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.763E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.1047839,-0.1463594,3.2511433,-11.3837565,-6.9772241,1.5969493</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18F3N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3570132 -0.2617684 -0.3046267</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="-5.14545178"
                        y3="-0.48542126"
                        z3="0.20526959">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000029944 0.000136608 0.000117122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000043257 0.000063361 -0.000122998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000088824 -0.000062158 0.000064616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020770 0.000094730 -0.000016303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000158133 -0.000042041 -0.000054005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000180719 -0.000046308 -0.000127682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000034745 0.000040656 -0.000024968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000040911 0.000020280 0.000045623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005462 0.000030133 -0.000018729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002627 -0.000035227 0.000027126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014469 -0.000008356 0.000146799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002534 -0.000011752 0.000020879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000049042 0.000125093 0.000034010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000127778 -0.000118374 -0.000039885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010543 0.000048327 0.000048154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000104287 0.000149958 0.000097666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000070499 -0.000096871 -0.000049453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000056737 -0.000012573 -0.000031699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009348 -0.000150201 -0.000069654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000030687 -0.000027990 -0.000022021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000030945 -0.000044206 0.000009497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000061482 -0.000023008 -0.000005255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000015435 -0.000001091 0.000014485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007264 -0.000006125 0.000001710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000026633 -0.000022676 -0.000003720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000061198 -0.000019017 -0.000032266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000034931 -0.000009507 -0.000009637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000019847 0.000012508 -0.000001489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000018400 0.000011363 0.000009846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005986 0.000010890 0.000009860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000024794 0.000008005 -0.000017988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002467 0.000014468 0.000035191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000026734 -0.000003472 -0.000011753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000018708 -0.000027687 -0.000010452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000016450 -0.000019657 -0.000027276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000008340 0.000013687 0.000003069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000038677 0.000008232 0.000011579</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.01138114"
                        y3="-0.97887072"
                        z3="-1.696862"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.66362554"
                        y3="-2.20353342"
                        z3="0.17048618"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.21922095"
                        y3="1.97463872"
                        z3="0.51391596"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.90914334"
                        y3="0.2599816"
                        z3="-0.38844911"/>
                  <atom elementType="C"
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                        x3="3.3550441"
                        y3="0.22054111"
                        z3="-0.83116084"/>
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                        id="a7"
                        x3="3.50987177"
                        y3="-1.24340475"
                        z3="-0.293454"/>
                  <atom elementType="C"
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                        x3="3.15521097"
                        y3="0.1777787"
                        z3="-2.37694753"/>
                  <atom elementType="C"
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                        x3="4.61737356"
                        y3="1.05741079"
                        z3="-0.51332163"/>
                  <atom elementType="C"
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                        x3="3.636685"
                        y3="-1.38515386"
                        z3="1.24015992"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.12967157"
                        y3="0.91246137"
                        z3="-0.16769286"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.74966183"
                        y3="-2.86126426"
                        z3="1.6789774"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.38766337"
                        y3="0.61513254"
                        z3="0.06694784"/>
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                        x3="-1.46230362"
                        y3="-0.23523326"
                        z3="-0.2967463"/>
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                        z3="1.37737948"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.27835559"
                        y3="-1.12797213"
                        z3="-0.90689873"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.18206473"
                        y3="2.42058217"
                        z3="1.13795523"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.15804614"
                        y3="2.9356597"
                        z3="1.87866708"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.06432009"
                        y3="1.42613991"
                        z3="1.23501434"/>
               </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="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.15110959999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18F3NO/c1-4-8-13(2,3)12(19)18-11-7-5-6-10(9-11)14(15,16)17/h5-7,9,18H,4,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,10,17,18,15,7,14,16,13,11,6,19,1,2,3,5,4/E:(2,3)(15,16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.1/rA:37FFFO1NCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s4s5s6;s10;s5;s13;s13;s14;s15;s16s17;s1s2s3s16;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s5;s12;s12;s12;s14;s15;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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000137535</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jul-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18F3NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-5.14545"
                        y3="-0.48542"
                        z3="0.20527"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.01138"
                        y3="-0.97887"
                        z3="-1.69686"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.66363"
                        y3="-2.20353"
                        z3="0.17049"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.21922"
                        y3="1.97464"
                        z3="0.51392"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.90914"
                        y3="0.25998"
                        z3="-0.38845"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.35504"
                        y3="0.22054"
                        z3="-0.83116"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.50987"
                        y3="-1.24341"
                        z3="-0.29345"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.15521"
                        y3="0.17778"
                        z3="-2.37695"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.61737"
                        y3="1.05741"
                        z3="-0.51332"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.63669"
                        y3="-1.38515"
                        z3="1.24016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.12967"
                        y3="0.91246"
                        z3="-0.16769"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.74966"
                        y3="-2.86126"
                        z3="1.67898"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.38766"
                        y3="0.61513"
                        z3="0.06695"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4623"
                        y3="-0.23523"
                        z3="-0.29675"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.64767"
                        y3="1.76907"
                        z3="0.85994"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.77533"
                        y3="0.06275"
                        z3="0.12588"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.96761"
                        y3="2.04623"
                        z3="1.26938"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.04363"
                        y3="1.20494"
                        z3="0.9126"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.87911"
                        y3="-0.8690"
                        z3="-0.28181"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.40877"
                        y3="-1.67817"
                        z3="-0.77697"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.65568"
                        y3="-1.86641"
                        z3="-0.63918"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.06488"
                        y3="-0.22848"
                        z3="-2.85574"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.97948"
                        y3="1.18985"
                        z3="-2.78373"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.30795"
                        y3="-0.46526"
                        z3="-2.68381"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.54855"
                        y3="2.0588"
                        z3="-0.97171"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.51302"
                        y3="0.54674"
                        z3="-0.91208"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.74359"
                        y3="1.2092"
                        z3="0.57047"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.52482"
                        y3="-0.82822"
                        z3="1.59394"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.76003"
                        y3="-0.91938"
                        z3="1.73258"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.9575"
                        y3="-0.59195"
                        z3="-0.95194"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.63212"
                        y3="-3.34691"
                        z3="1.22106"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.84972"
                        y3="-2.94639"
                        z3="2.77607"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.85495"
                        y3="-3.43839"
                        z3="1.37738"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.27836"
                        y3="-1.12797"
                        z3="-0.9069"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.18207"
                        y3="2.42058"
                        z3="1.13796"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.15805"
                        y3="2.93566"
                        z3="1.87867"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.06432"
                        y3="1.42614"
                        z3="1.23501"/>
               </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="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 F 3 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.15110959999987</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/C14H18F3NO/c1-4-8-13(2,3)12(19)18-11-7-5-6-10(9-11)14(15,16)17/h5-7,9,18H,4,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,10,17,18,15,7,14,16,13,11,6,19,1,2,3,5,4/E:(2,3)(15,16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.1/rA:37FFFO1NCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s4s5s6;s10;s5;s13;s13;s14;s15;s16s17;s1s2s3s16;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s5;s12;s12;s12;s14;s15;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-20813.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=000137535-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000137535</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">19 19 19 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 1 1 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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">0.000216 0.000060 0.050334 0.016915</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.804874e-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">1452.1166334774</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-5.145452"
                                 y3="-0.485421"
                                 z3="0.20527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.011381"
                                 y3="-0.978871"
                                 z3="-1.696862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.663626"
                                 y3="-2.203533"
                                 z3="0.170486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.219221"
                                 y3="1.974639"
                                 z3="0.513916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.909143"
                                 y3="0.259982"
                                 z3="-0.388449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.355044"
                                 y3="0.220541"
                                 z3="-0.831161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.509872"
                                 y3="-1.243405"
                                 z3="-0.293454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.155211"
                                 y3="0.177779"
                                 z3="-2.376948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.617374"
                                 y3="1.057411"
                                 z3="-0.513322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.636685"
                                 y3="-1.385154"
                                 z3="1.24016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.129672"
                                 y3="0.912461"
                                 z3="-0.167693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.749662"
                                 y3="-2.861264"
                                 z3="1.678977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.387663"
                                 y3="0.615133"
                                 z3="0.066948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.462304"
                                 y3="-0.235233"
                                 z3="-0.296746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.64767"
                                 y3="1.769066"
                                 z3="0.859937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.775331"
                                 y3="0.062753"
                                 z3="0.125882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.967607"
                                 y3="2.046231"
                                 z3="1.269378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.043633"
                                 y3="1.204941"
                                 z3="0.912602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.879107"
                                 y3="-0.868995"
                                 z3="-0.281812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.408769"
                                 y3="-1.678171"
                                 z3="-0.776973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.655676"
                                 y3="-1.866408"
                                 z3="-0.639176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.064877"
                                 y3="-0.228477"
                                 z3="-2.855742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.979475"
                                 y3="1.189852"
                                 z3="-2.783728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.307949"
                                 y3="-0.465261"
                                 z3="-2.683811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.548552"
                                 y3="2.0588"
                                 z3="-0.971707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.513024"
                                 y3="0.546735"
                                 z3="-0.912076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.743587"
                                 y3="1.209202"
                                 z3="0.570467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.524821"
                                 y3="-0.828224"
                                 z3="1.593943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.76003"
                                 y3="-0.919379"
                                 z3="1.732584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.957496"
                                 y3="-0.591949"
                                 z3="-0.951941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.632123"
                                 y3="-3.34691"
                                 z3="1.221061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.849722"
                                 y3="-2.946391"
                                 z3="2.776072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.854949"
                                 y3="-3.438389"
                                 z3="1.377379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.278356"
                                 y3="-1.127972"
                                 z3="-0.906899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.182065"
                                 y3="2.420582"
                                 z3="1.137955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.158046"
                                 y3="2.93566"
                                 z3="1.878667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.06432"
                                 y3="1.42614"
                                 z3="1.235014">
                              <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="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15110959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18F3NO/c1-4-8-13(2,3)12(19)18-11-7-5-6-10(9-11)14(15,16)17/h5-7,9,18H,4,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,10,17,18,15,7,14,16,13,11,6,19,1,2,3,5,4/E:(2,3)(15,16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.1/rA:37FFFO1NCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s4s5s6;s10;s5;s13;s13;s14;s15;s16s17;s1s2s3s16;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s5;s12;s12;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.268858 0.000000 2.269125 2.260026 0.000000 7.770815 7.240937 7.223777 0.000000 6.129131 5.240063 5.224130 2.338935 0.000000 8.592497 7.513471 7.492740 2.485193 2.485957 0.000000 8.702752 7.655637 7.252321 3.559977 3.005493 1.567239 0.000000 8.718296 7.291118 7.658760 3.530138 3.000951 1.559237 2.546860 0.000000 9.910069 8.944419 8.926159 2.765441 3.795058 1.547530 2.562939 2.526811 0.000000 8.888557 8.202687 7.423509 3.718177 3.577475 2.635896 1.545363 3.969641 3.162685 0.000000 7.417588 6.605152 6.586811 1.265240 1.401482 1.555789 2.562914 2.544071 2.515776 3.087422 0.000000 9.324135 8.670264 7.593747 5.204380 4.699465 3.994251 2.562314 5.102909 4.573304 1.544094 4.502839 0.000000 4.885377 4.333960 4.322908 2.973866 1.419586 3.869129 4.332993 4.326183 5.057936 4.644669 2.545670 5.639276 0.000000 3.725613 3.001852 2.989704 4.369706 2.424337 4.868282 5.073357 5.081266 6.219350 5.448310 3.773082 6.161502 1.417832 0.000000 5.073593 5.040132 5.035164 2.895005 2.501893 4.612967 5.262171 5.241328 5.487530 5.333795 3.082762 6.437959 1.424077 2.453316 0.000000 2.433982 2.436226 2.434566 5.362036 3.725424 6.206636 6.433169 6.438068 7.486656 6.667233 4.986707 7.316933 2.451439 1.411187 2.824408 0.000000 4.200034 4.703917 4.705798 4.255041 3.770248 6.006332 6.577760 6.559731 6.893313 6.571404 4.487572 7.545757 2.447469 2.813033 1.409502 2.427795 0.000000 2.788420 3.537637 3.542996 5.333762 4.267332 6.704686 7.099112 7.092381 7.793975 7.172345 5.292983 7.954257 2.849067 2.457077 2.462042 1.412624 1.411698 0.000000 1.409967 1.425460 1.425481 6.775621 4.920701 7.336335 7.398468 7.413971 8.715207 7.685698 6.268336 8.124774 3.809784 2.498562 4.324944 1.500896 3.815569 2.534926 0.000000 9.678357 8.499067 8.144768 4.450116 4.019300 2.172183 1.109427 2.752431 2.756163 2.179633 3.503838 2.804607 5.383048 6.064832 6.334863 7.446963 7.662695 8.167331 8.341992 0.000000 7.967296 6.808529 6.379873 4.034074 2.763110 2.209373 1.112343 2.729118 3.523183 2.173911 2.867244 2.749614 3.989808 4.442494 5.135767 5.814019 6.350281 6.657576 6.620116 1.768546 0.000000 9.709067 8.193414 8.531627 4.428856 4.035441 2.191896 2.811304 1.105342 2.728680 4.277577 3.503194 5.253057 5.392486 6.090832 6.324915 7.467486 7.653873 8.172271 8.375098 2.557568 3.095453 0.000000 8.817885 7.399777 8.023293 3.473951 3.299742 2.212043 3.521864 1.104828 2.802677 4.822267 2.764552 6.076221 4.449076 5.286336 5.173777 6.546295 6.452494 7.066889 7.585419 3.780939 3.747622 1.787440 0.000000 7.993771 6.416525 6.843121 4.023238 2.784120 2.235854 2.786384 1.107031 3.516105 4.243735 2.874152 5.182016 4.000031 4.468311 5.126992 5.832059 6.341583 6.660570 6.649230 3.085551 2.502930 1.781130 1.788947 0.000000 10.091187 9.111847 9.322658 2.764044 4.101370 2.196226 3.527526 2.730264 1.103464 4.193409 2.794908 5.645474 5.246827 6.469045 5.517208 7.669952 6.890787 7.868988 8.948373 3.744651 4.370448 3.002527 2.549607 3.784506 0.000000 10.766472 9.677688 9.640893 3.862836 4.642427 2.183993 2.756794 2.800225 1.105434 3.447457 3.483523 4.630060 5.981745 7.045942 6.525969 8.367104 7.935179 8.773771 9.519120 2.487537 3.749956 2.544783 3.214895 3.799432 1.794464 0.000000 10.039831 9.304725 9.082289 2.638468 4.064911 2.206822 2.878141 3.503431 1.101621 2.899035 2.732304 4.334210 5.190007 6.430516 5.427973 7.618801 6.799207 7.794733 8.910451 3.203845 3.909218 3.777099 3.789867 4.396190 1.771484 1.796894 0.000000 9.775485 9.149800 8.424273 3.786594 4.264645 2.889536 2.182834 4.319242 2.829267 1.106399 3.445299 2.177465 5.342985 6.306505 5.834325 7.499417 7.107704 7.866351 8.610814 2.521333 3.091658 4.513418 5.062087 4.831712 3.862387 3.024432 2.290517 0.000000 8.063352 7.590563 6.734431 3.186372 3.052123 2.868144 2.184510 4.271788 3.521579 1.108130 2.713677 2.180175 3.877762 4.734379 4.427377 5.846905 5.599996 6.234389 6.938189 3.097092 2.555973 4.820032 4.989397 4.462639 4.402448 4.089339 3.133029 1.772574 0.000000 6.212605 5.039281 5.021137 3.213730 1.022569 2.534357 2.715258 2.730032 4.038252 3.551413 2.062108 4.457321 2.074761 2.532185 3.381398 3.940093 4.522221 4.765959 4.890660 3.622399 2.146132 3.662293 3.258628 2.199806 4.463468 4.695852 4.460533 4.388982 3.250079 0.000000 10.238209 9.425075 8.439815 5.885663 5.427778 4.309206 2.824524 5.248845 4.733534 2.199943 5.131583 1.106470 6.498308 7.009159 7.360695 8.227733 8.523188 8.929262 8.991091 2.612799 3.091716 5.163982 6.273100 5.380865 5.834117 4.526227 4.603678 2.548398 3.107941 5.080810 0.000000 9.673601 9.256091 7.986947 5.656184 5.379779 4.825587 3.526705 6.066004 5.238304 2.200425 5.149278 1.104933 6.162730 6.708965 6.792175 7.744016 7.812664 8.259808 8.567440 3.813797 3.775716 6.257050 6.984068 6.192204 6.291752 5.345179 4.788804 2.517900 2.526870 5.273182 1.786232 0.000000 8.608152 7.914965 6.743388 5.518205 4.536767 4.302966 2.835236 5.221283 5.185857 2.201298 4.673668 1.106592 5.353765 5.630415 6.297116 6.747169 7.304092 7.521290 7.396094 3.186527 2.564630 5.448557 6.225025 5.062802 6.213339 5.309254 5.081158 3.106177 2.545701 4.138633 1.786379 1.785491 0.000000 4.074828 2.848806 2.829682 4.886507 2.642037 4.826243 4.828744 4.850005 6.300034 5.369696 4.040352 5.913715 2.186350 1.096862 3.451420 2.173798 3.909835 3.445181 2.687324 5.715154 4.011679 5.758231 5.198454 4.056869 6.641730 6.994820 6.626371 6.326209 4.828969 2.299649 6.662256 6.570244 5.257391 0.000000 6.139804 6.097332 6.091615 2.176762 2.743491 4.334212 5.152478 5.120967 4.925131 5.140863 2.787888 6.396745 2.175153 3.437393 1.090975 3.915334 2.185978 3.454518 5.415734 6.191264 5.258824 6.167930 4.971901 5.239596 4.862897 6.011078 4.753627 5.442628 4.260848 3.747573 7.285183 6.703696 6.444313 4.348160 0.000000 4.840315 5.616299 5.621028 4.684717 4.659047 6.716338 7.369395 7.344853 7.426692 7.256448 5.163860 8.279204 3.435321 3.907818 2.163328 3.421533 1.094799 2.170929 4.701608 8.453574 7.250608 8.435115 7.154012 7.233781 7.339753 8.505323 7.233573 7.675194 6.250611 5.492082 9.274132 8.455598 8.124648 5.004632 2.508003 0.000000 2.425548 3.792463 3.803722 6.348521 5.360120 7.795480 8.175027 8.168617 8.863659 8.198102 6.371577 8.923971 3.942070 3.446293 3.454241 2.179562 2.186755 1.093014 2.757301 9.245435 7.714390 9.249642 8.113025 7.716243 8.913554 9.854383 8.835605 8.887313 7.233311 5.837302 9.920198 9.172020 8.459326 4.344292 4.362353 2.515317 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18F3NO</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="-5.236098"
                                 y3="0.333892"
                                 z3="-0.179578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.096306"
                                 y3="0.808154"
                                 z3="1.724015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.777204"
                                 y3="2.070944"
                                 z3="-0.122944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.158662"
                                 y3="-2.020539"
                                 z3="-0.579251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.831688"
                                 y3="-0.340311"
                                 z3="0.362337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.279688"
                                 y3="-0.275859"
                                 z3="0.790268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.411385"
                                 y3="1.199521"
                                 z3="0.278265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.089424"
                                 y3="-0.26374"
                                 z3="2.337805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.550997"
                                 y3="-1.089731"
                                 z3="0.449336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.526248"
                                 y3="1.370659"
                                 z3="-1.253291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.059369"
                                 y3="-0.972157"
                                 z3="0.122082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.616583"
                                 y3="2.855849"
                                 z3="-1.665937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.463202"
                                 y3="-0.704649"
                                 z3="-0.091251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.546724"
                                 y3="0.12442"
                                 z3="0.294589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.712927"
                                 y3="-1.847469"
                                 z3="-0.903407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.858384"
                                 y3="-0.183579"
                                 z3="-0.125096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.031688"
                                 y3="-2.134984"
                                 z3="-1.309485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.116519"
                                 y3="-1.314882"
                                 z3="-0.930718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.971839"
                                 y3="0.725663"
                                 z3="0.306398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.307529"
                                 y3="1.637574"
                                 z3="0.763924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.551209"
                                 y3="1.804586"
                                 z3="0.640619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.996686"
                                 y3="0.146042"
                                 z3="2.818154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.929915"
                                 y3="-1.285278"
                                 z3="2.727241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.235658"
                                 y3="0.362153"
                                 z3="2.661627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.498586"
                                 y3="-2.100078"
                                 z3="0.889888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.442324"
                                 y3="-0.574299"
                                 z3="0.851644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.672133"
                                 y3="-1.220195"
                                 z3="-0.637804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.419423"
                                 y3="0.832254"
                                 z3="-1.622718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.6527"
                                 y3="0.902066"
                                 z3="-1.748556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.872322"
                                 y3="0.501874"
                                 z3="0.940889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.495444"
                                 y3="3.34501"
                                 z3="-1.20485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.708311"
                                 y3="2.96213"
                                 z3="-2.761915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.71622"
                                 y3="3.415298"
                                 z3="-1.348277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.370751"
                                 y3="1.008389"
                                 z3="0.91968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.123616"
                                 y3="-2.482594"
                                 z3="-1.198432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.214191"
                                 y3="-3.015748"
                                 z3="-1.933611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.136243"
                                 y3="-1.543978"
                                 z3="-1.250654">
                              <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="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15110959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18F3NO/c1-4-8-13(2,3)12(19)18-11-7-5-6-10(9-11)14(15,16)17/h5-7,9,18H,4,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,10,17,18,15,7,14,16,13,11,6,19,1,2,3,5,4/E:(2,3)(15,16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,19.1/rA:37FFFO1NCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s4s5s6;s10;s5;s13;s13;s14;s15;s16s17;s1s2s3s16;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s5;s12;s12;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6242249 0.1592931 0.1482691</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= 11325 NPrTT= 57744 LenC2= 9736 LenP2D= 31104.</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= 226 RedAO= T EigKep= 6.91D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37.</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">-972.219304099436</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.148080702551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071223396885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.518866799379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.370786096828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.492303259104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026563540275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.631969538625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139666279520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.673306622454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041337083829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674021924331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000715301877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674436085106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000414160775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674457559784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021474679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674696941277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239381493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674696668282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000272996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674697452625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000784344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674697547908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674697578177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674697579512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674697579573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.674697579522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000051</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">-972.674697580</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.679933667589e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.183062327627e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.790277629811e+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=335023094.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174940 IEndB=      174940 NGot=   402653184 MDV=    73478519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478519 LenY=    73427002</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=  25651 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652584 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=334859088.</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= 25651 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.61D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 8.47D+01 1.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.76D-01 6.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.24D-04 1.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.42D-08 1.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.88D-12 1.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 8.04D-16 3.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 with 114 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 166.47 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">220.691 -0.961 149.893 11.598 18.371 128.834</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">359.556 -18.277 280.694 16.810 69.599 222.159</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">PT2558.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T22:59:52.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-24.30848 -24.30035 -24.30028 -18.75193 -14.05783 -10.15333 -10.01647 -9.97924 -9.95241 -9.93877 -9.93779 -9.93055 -9.92824 -9.92243 -9.91178 -9.90574 -9.90016 -9.88971 -9.88723 -1.18754 -1.11430 -1.10551 -0.96634 -0.88069 -0.80633 -0.76259 -0.72868 -0.70675 -0.69858 -0.64356 -0.62939 -0.62158 -0.60822 -0.58331 -0.55830 -0.54125 -0.52613 -0.51907 -0.51376 -0.50752 -0.46537 -0.46018 -0.43661 -0.42682 -0.42244 -0.41192 -0.40732 -0.39638 -0.39005 -0.38784 -0.37969 -0.37789 -0.36315 -0.36047 -0.35978 -0.35911 -0.35239 -0.34731 -0.34533 -0.34281 -0.33495 -0.32894 -0.32794 -0.32277 -0.31625 -0.29777 -0.29264 -0.28851 -0.28366 -0.25368 -0.21735 -0.21492</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.07863 -0.06944 -0.02451 0.02243 0.03063 0.04227 0.04885 0.07849 0.07965 0.08566 0.09902 0.10431 0.10740 0.11106 0.11566 0.13102 0.13294 0.13604 0.13898 0.14448 0.15246 0.15912 0.16281 0.16646 0.17511 0.17627 0.18276 0.18795 0.19398 0.20171 0.21040 0.21333 0.21875 0.22642 0.23216 0.24286 0.24646 0.24713 0.25441 0.25841 0.27424 0.27758 0.28270 0.28941 0.29478 0.30220 0.30594 0.30844 0.31852 0.32544 0.33406 0.34202 0.35331 0.35660 0.36484 0.36932 0.37162 0.38399 0.38711 0.39109 0.39736 0.40568 0.41041 0.41441 0.43033 0.43693 0.43998 0.45909 0.46292 0.47028 0.48713 0.50306 0.50863 0.53184 0.54658 0.55430 0.59030 0.60163 0.60806 0.62521 0.65148 0.66358 0.66374 0.67971 0.70179 0.73704 0.76198 0.76964 0.78636 0.80241 0.81396 0.84731 0.87664 0.88043 0.88900 0.89537 0.91111 0.92540 0.94224 0.95261 0.95338 0.97596 0.99716 1.01572 1.01870 1.03035 1.03856 1.04718 1.05294 1.05816 1.07049 1.07812 1.08512 1.09467 1.11227 1.12447 1.13552 1.14332 1.15866 1.17181 1.21724 1.22969 1.24097 1.25014 1.26898 1.29695 1.33188 1.38327 1.43328 1.45350 1.49869 1.73681 1.75939 1.86468 2.19037 22.22828 22.40776 22.43519 22.53696 22.54316 22.55042 22.58047 22.62316 22.62896 22.64711 22.66587 22.68018 22.69109 22.75651 31.50774 41.55955 52.89507 52.93696 53.06258</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">F F F 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.161958 -0.169803 -0.170141 -0.238815 -0.459353 0.143825 -0.378818 -0.709543 -0.724013 -0.366620 0.160906 -0.692246 0.522959 -0.556501 -0.350233 0.345375 -0.192622 -0.405599 0.248807 0.207818 0.168864 0.226038 0.235996 0.193278 0.227903 0.202406 0.241283 0.216518 0.215219 0.305094 0.209596 0.223511 0.207567 0.250477 0.318319 0.237477 0.267030</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">F F F 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="19">-0.161958 -0.169803 -0.170141 -0.238815 -0.154259 0.143825 -0.002136 -0.054232 -0.052421 0.065117 0.160906 -0.051573 0.522959 -0.306023 -0.031914 0.345375 0.044855 -0.138569 0.248807</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.35538728e+00 2.74540676e-01 3.00724162e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.20691435e+02 -9.60809049e-01 1.49892503e+02 1.15984883e+01 1.83705473e+01 1.28833771e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-24.4729 -11.9549 0.0011 0.0011 0.0012 3.2636 6.4723 11.7729 34.2576</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">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|A|A|A|A|A|A|A|A|A</array>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18F3NO/c1-4-8-13(2,3)12(19)18-11-7-5-6-10(9-11)14(15,16)17/h5-7,9,18H,4,8H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
