<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213529</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-5.10187"
                        y3="-0.86355"
                        z3="0.29702"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.45867"
                        y3="-2.14763"
                        z3="0.61344"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.94674"
                        y3="-0.67531"
                        z3="2.05253"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.82661"
                        y3="0.50798"
                        z3="1.58102"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.0514"
                        y3="0.15215"
                        z3="-0.1688"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.79323"
                        y3="1.04473"
                        z3="0.23296"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.64878"
                        y3="0.15544"
                        z3="-0.69813"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.06513"
                        y3="-0.42324"
                        z3="1.21685"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.16813"
                        y3="0.44423"
                        z3="2.11102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.66188"
                        y3="1.01857"
                        z3="-0.17282"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.95686"
                        y3="-0.62475"
                        z3="-1.08008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.55288"
                        y3="0.12972"
                        z3="0.44267"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.11878"
                        y3="1.88637"
                        z3="-1.17477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.89754"
                        y3="0.10853"
                        z3="0.04785"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.39109"
                        y3="-0.33146"
                        z3="-0.72774"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.46059"
                        y3="1.85811"
                        z3="-1.56355"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.35524"
                        y3="0.97157"
                        z3="-0.95647"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.82819"
                        y3="-0.8587"
                        z3="0.7260"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.37392"
                        y3="-1.21414"
                        z3="-0.8882"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.19478"
                        y3="2.08404"
                        z3="0.27276"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.19997"
                        y3="-0.85886"
                        z3="-0.76589"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.65439"
                        y3="0.58347"
                        z3="-1.72247"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.11068"
                        y3="-0.40273"
                        z3="1.5943"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.72734"
                        y3="-1.48143"
                        z3="1.2517"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.00277"
                        y3="-0.00678"
                        z3="3.10557"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.55991"
                        y3="1.47176"
                        z3="2.21518"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.75076"
                        y3="-1.71786"
                        z3="-1.0723"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.78063"
                        y3="-0.2800"
                        z3="-2.12749"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.18078"
                        y3="-0.52988"
                        z3="1.23577"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.43121"
                        y3="2.58577"
                        z3="-1.65097"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.56896"
                        y3="0.67856"
                        z3="-0.34831"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.81451"
                        y3="2.53299"
                        z3="-2.34283"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.3993"
                        y3="0.96588"
                        z3="-1.27276"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.40717"
                        y3="-0.99301"
                        z3="-0.66154"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.23355"
                        y3="-2.21883"
                        z3="-1.25813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C14H16F3NO"/>
               <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/C14H16F3NO/c1-2-6-18-7-8-19-13(10-18)11-4-3-5-12(9-11)14(15,16)17/h2-5,9,13H,1,6-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,13,17,11,8,9,12,7,10,14,6,18,1,2,3,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3/rA:35FFFONCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s11;s13;s14s16;s1s2s3s14;s15;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s19;/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-16204.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=000213529.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213529</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">18 18 18 6 9 7 8 11 7 10 20 21 22 9 23 24 25 26 12 13 15 27 28 14 29 16 30 17 18 19 31 17 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.344 1.3456 1.3444 1.4514 1.4438 1.4992 1.5004 1.5013 1.5459 1.5109 1.1149 1.1112 1.1102 1.5351 1.1118 1.1113 1.1045 1.1046 1.401 1.402 1.5057 1.1124 1.1167 1.4016 1.0966 1.3973 1.0903 1.4011 1.5038 1.3307 1.0935 1.3982 1.09 1.0909 1.0807 1.0798</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 7 7 8 4 4 4 7 7 10 5 5 5 6 6 21 5 5 5 9 9 23 4 4 4 8 8 25 6 6 12 5 5 5 15 15 27 10 10 14 10 10 16 12 12 17 11 11 19 13 13 17 14 14 16 1 1 1 2 2 3 15 15 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 8 11 11 7 10 20 10 20 20 6 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 12 13 13 15 27 28 27 28 28 14 29 29 16 30 30 17 18 18 19 31 31 17 32 32 16 33 33 2 3 14 3 14 14 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">112.2497 109.6011 110.5544 110.8911 109.5093 105.3787 107.6565 111.18 111.0043 111.8763 107.8424 113.4161 108.7778 109.7724 109.678 107.3187 108.4129 108.364 113.0364 109.9581 110.0105 107.0235 110.7352 102.0908 108.8498 112.4099 111.9209 110.3676 120.3654 119.6742 119.9599 109.3692 113.1123 108.3247 111.4845 108.0391 106.3013 119.735 118.9168 121.3445 119.951 120.2436 119.8053 120.3993 118.4513 121.1493 123.0988 114.5855 122.3013 120.4297 119.8823 119.6877 119.5241 121.1485 119.3273 103.3023 103.4072 116.4147 103.7351 114.106 114.3175 123.0335 124.227 112.7392</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">9 9 9 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 4 4 4 10 10 10 20 20 20 4 4 7 7 20 20 5 5 5 23 23 23 24 24 24 6 6 13 13 6 6 12 12 5 5 27 27 28 28 10 10 29 29 10 10 30 30 12 12 18 18 12 12 12 17 17 17 11 11 31 31 13 13 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">6 6 6 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">7 10 20 8 25 26 6 21 22 6 21 22 9 23 24 9 23 24 15 27 28 15 27 28 5 21 22 5 21 22 5 21 22 12 13 12 13 12 13 4 25 26 4 25 26 4 25 26 14 29 14 29 16 30 16 30 19 31 19 31 19 31 17 18 17 18 17 32 17 32 16 33 16 33 1 2 3 1 2 3 34 35 34 35 14 33 14 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">59.3315 179.0005 -61.4553 -58.4704 -178.3366 64.9684 61.1025 -60.6782 179.9888 -176.3641 61.8552 -57.4778 -59.9027 -179.2147 62.3374 177.7644 58.4524 -59.9956 165.9516 -69.1487 48.4217 -72.2719 52.6277 170.1982 -59.707 64.3038 -178.0175 -175.7481 -51.7372 65.9415 59.0255 -176.9636 -59.2849 -23.6386 156.6042 94.918 -84.8393 -140.345 39.8977 57.5389 171.0156 -64.1114 175.8436 -70.6796 54.1933 -66.5284 46.9484 171.8214 -179.4469 1.2377 0.3097 -179.0058 179.3862 -0.7555 -0.3721 179.4862 149.4751 -31.8778 23.6351 -157.7179 -92.8156 85.8314 -0.0857 179.8908 179.2127 -0.8108 0.2099 -179.9782 -179.649 0.1629 -0.0763 -179.9563 179.9478 0.0678 -178.6904 -58.4445 60.7411 1.2859 121.5319 -119.2826 178.1952 -1.5762 -0.3493 179.8794 0.0141 179.8963 -179.7981 0.0841</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9167 LenP2D= 29638.</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= 222 RedAO= T EigKep= 7.77D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 198</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="99">0.00278 0.00550 0.00596 0.00643 0.00715 0.00773 0.01180 0.01484 0.01549 0.01705 0.01776 0.02071 0.02074 0.02081 0.02093 0.02098 0.02109 0.02119 0.02986 0.03019 0.03150 0.04318 0.04883 0.04966 0.05063 0.05328 0.05641 0.05838 0.06221 0.06362 0.08178 0.08723 0.08787 0.08904 0.09631 0.09733 0.10327 0.10766 0.11534 0.12078 0.13186 0.14259 0.15129 0.15844 0.15914 0.15998 0.16000 0.16001 0.16011 0.16021 0.17592 0.19668 0.21220 0.21783 0.22001 0.22075 0.23390 0.23796 0.24986 0.25000 0.25013 0.25239 0.25954 0.27140 0.28673 0.31112 0.31760 0.31812 0.31927 0.32056 0.32228 0.32351 0.32398 0.32454 0.32501 0.32598 0.32687 0.33183 0.33246 0.34109 0.34411 0.34705 0.34795 0.34827 0.35948 0.36074 0.36481 0.37548 0.39154 0.41699 0.41914 0.45386 0.45472 0.45804 0.46355 0.51120 0.56045 0.56206 0.59644</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.67102095D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00104984 0.00000050</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.67218 2.69192 2.68867 2.78439 2.78853 2.79925 2.80494 2.80744 2.93095 2.86781 2.10316 2.11574 2.09005 2.90083 2.08848 2.11561 2.08262 2.09822 2.66771 2.67886 2.86315 2.11479 2.09676 2.67346 2.06658 2.66665 2.07316 2.66979 2.83732 2.56262 2.07850 2.66752 2.06879 2.06685 2.07052 2.07404 1.92602 1.92776 1.96755 1.97395 1.91480 1.88703 1.90294 1.95219 1.88011 1.92643 1.91593 1.96210 1.90506 1.88665 1.90820 1.88510 1.91214 1.90253 1.94406 1.91493 1.90759 1.88229 1.94057 1.83659 1.90945 1.94499 1.91443 1.91636 2.10769 2.09369 2.08131 1.95368 1.96056 1.86576 1.91531 1.89840 1.86644 2.09094 2.07627 2.11580 2.10605 2.08918 2.08792 2.11230 2.06775 2.10313 2.17900 2.00476 2.09924 2.09815 2.09529 2.08972 2.07758 2.09832 2.10726 1.85266 1.85355 1.97640 1.83513 1.96527 1.96980 2.12236 2.12228 2.03852 1.01565 -3.13433 -1.03948 -1.01618 -3.12426 1.10101 1.02772 -1.07293 3.11896 -3.02831 1.15422 -0.93708 -1.01092 -3.10652 1.10176 3.04864 0.95303 -1.12187 2.90015 -1.21897 0.82308 -1.18045 0.98361 3.02566 -1.02541 1.12043 -3.11473 -3.11933 -0.97348 1.07454 1.04388 -3.09346 -1.04544 -0.43256 2.74332 1.67756 -1.42975 -2.51260 0.66328 1.00270 3.04573 -1.11157 3.09072 -1.14944 0.97644 -1.13189 0.91114 3.03702 -3.09978 0.06179 0.00777 -3.11385 3.09895 -0.05222 -0.00888 3.12313 2.29181 -0.87066 0.10262 -3.05985 -1.93368 1.18703 -0.00110 3.14150 3.12005 -0.02053 0.00323 3.13776 -3.12879 0.00574 -0.00457 -3.14038 3.13600 0.00018 -3.11965 -1.01756 1.05689 0.02294 2.12503 -2.08370 3.10134 -0.03314 -0.01832 3.13039 0.00349 3.13927 -3.13106 0.00472</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00005 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">-0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00007 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00008 0.00007 0.00007 -0.00002 -0.00004 -0.00001 -0.00014 -0.00015 -0.00012 0.00056 0.00053 0.00052 0.00064 0.00062 0.00061 0.00001 0.00003 0.00002 0.00006 0.00007 0.00007 0.00003 0.00005 0.00004 0.00010 0.00009 0.00007 0.00006 0.00011 0.00010 0.00002 -0.00005 0.00000 0.00000 -0.00007 -0.00002 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00013 -0.00004 -0.00012 -0.00003 -0.00008 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 0.00000 0.00008 0.00004 -0.00001 -0.00005 0.00000 -0.00002 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">0.00008 0.00003 0.00003 0.00001 -0.00003 0.00005 0.00004 0.00015 -0.00001 -0.00007 0.00005 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00004 0.00003 0.00002 -0.00006 -0.00001 -0.00006 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00008 0.00003 0.00002 0.00007 0.00001 -0.00003 0.00000 0.00004 -0.00012 -0.00017 -0.00022 -0.00015 0.00003 -0.00011 0.00012 0.00000 -0.00002 -0.00001 0.00002 -0.00008 -0.00002 0.00003 -0.00003 0.00008 0.00001 0.00002 -0.00005 -0.00009 0.00002 0.00008 0.00007 0.00011 0.00002 -0.00005 -0.00010 -0.00004 -0.00006 0.00003 0.00003 -0.00003 -0.00008 -0.00011 -0.00002 0.00009 0.00016 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00004 0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00006 -0.00007 0.00002 -0.00003 -0.00005 0.00009 0.00009 0.00006 -0.00042 -0.00042 -0.00045 -0.00005 0.00003 -0.00005 0.00050 0.00058 0.00050 0.00065 0.00053 0.00062 0.00011 0.00000 0.00008 -0.00015 -0.00022 -0.00013 -0.00003 -0.00010 -0.00001 -0.00001 -0.00007 0.00002 -0.00064 -0.00064 -0.00068 -0.00068 -0.00072 -0.00071 0.00012 0.00027 0.00011 0.00010 0.00024 0.00009 0.00016 0.00030 0.00015 0.00001 0.00012 0.00001 0.00012 -0.00005 -0.00005 -0.00005 -0.00004 -0.00065 -0.00060 -0.00051 -0.00046 -0.00074 -0.00069 0.00004 0.00004 -0.00007 -0.00007 0.00005 0.00003 0.00004 0.00002 -0.00004 -0.00006 -0.00004 -0.00006 0.00018 0.00017 0.00018 0.00018 0.00018 0.00018 -0.00006 -0.00005 -0.00011 -0.00011 0.00000 0.00001 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">0.00006 0.00003 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00012 0.00000 -0.00009 0.00005 0.00003 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00005 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00003 0.00001 0.00006 0.00000 -0.00002 0.00000 0.00003 -0.00013 -0.00015 -0.00015 -0.00015 0.00003 -0.00015 0.00012 -0.00002 0.00001 0.00000 0.00000 -0.00006 -0.00002 0.00004 -0.00003 0.00006 0.00000 -0.00001 -0.00005 -0.00005 0.00004 0.00007 0.00005 0.00006 0.00002 -0.00003 -0.00006 -0.00003 -0.00007 0.00004 0.00003 -0.00004 -0.00008 -0.00006 -0.00003 0.00010 0.00013 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00004 0.00005 0.00001 -0.00008 -0.00009 -0.00001 -0.00003 -0.00003 0.00010 0.00008 0.00005 -0.00034 -0.00035 -0.00038 -0.00008 0.00000 -0.00006 0.00036 0.00043 0.00038 0.00120 0.00106 0.00114 0.00076 0.00062 0.00069 -0.00015 -0.00019 -0.00011 0.00002 -0.00002 0.00006 0.00002 -0.00002 0.00006 -0.00054 -0.00055 -0.00061 -0.00061 -0.00061 -0.00061 0.00014 0.00022 0.00012 0.00009 0.00017 0.00007 0.00018 0.00026 0.00015 0.00001 0.00010 0.00001 0.00011 -0.00005 -0.00003 -0.00006 -0.00003 -0.00079 -0.00064 -0.00062 -0.00048 -0.00082 -0.00068 0.00004 0.00004 -0.00006 -0.00005 0.00006 0.00003 0.00003 0.00000 -0.00004 -0.00004 -0.00005 -0.00005 0.00016 0.00013 0.00018 0.00016 0.00014 0.00018 0.00003 -0.00001 -0.00012 -0.00016 -0.00001 0.00000 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.67225 2.69195 2.68870 2.78439 2.78849 2.79929 2.80494 2.80756 2.93095 2.86772 2.10321 2.11577 2.09002 2.90086 2.08846 2.11562 2.08261 2.09825 2.66773 2.67887 2.86310 2.11478 2.09672 2.67343 2.06659 2.66664 2.07316 2.66979 2.83737 2.56265 2.07851 2.66758 2.06879 2.06683 2.07052 2.07406 1.92589 1.92761 1.96741 1.97380 1.91484 1.88688 1.90306 1.95217 1.88012 1.92643 1.91594 1.96204 1.90504 1.88669 1.90818 1.88516 1.91213 1.90252 1.94401 1.91487 1.90763 1.88236 1.94062 1.83665 1.90947 1.94495 1.91437 1.91632 2.10762 2.09373 2.08134 1.95363 1.96048 1.86570 1.91528 1.89851 1.86657 2.09090 2.07628 2.11583 2.10604 2.08918 2.08793 2.11234 2.06772 2.10312 2.17903 2.00477 2.09920 2.09815 2.09529 2.08972 2.07757 2.09833 2.10727 1.85265 1.85354 1.97637 1.83515 1.96527 1.96980 2.12236 2.12224 2.03857 1.01566 -3.13440 -1.03956 -1.01619 -3.12429 1.10098 1.02782 -1.07285 3.11901 -3.02865 1.15386 -0.93746 -1.01099 -3.10653 1.10170 3.04900 0.95347 -1.12149 2.90136 -1.21790 0.82422 -1.17970 0.98423 3.02635 -1.02556 1.12024 -3.11484 -3.11931 -0.97351 1.07460 1.04390 -3.09348 -1.04538 -0.43310 2.74277 1.67695 -1.43037 -2.51320 0.66267 1.00284 3.04595 -1.11146 3.09081 -1.14927 0.97651 -1.13172 0.91139 3.03717 -3.09978 0.06189 0.00778 -3.11374 3.09890 -0.05225 -0.00893 3.12310 2.29103 -0.87130 0.10200 -3.06033 -1.93450 1.18635 -0.00107 3.14154 3.11999 -0.02059 0.00328 3.13778 -3.12876 0.00574 -0.00461 -3.14042 3.13595 0.00013 -3.11949 -1.01743 1.05707 0.02311 2.12517 -2.08351 3.10137 -0.03315 -0.01844 3.13023 0.00349 3.13927 -3.13104 0.00474</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">0.000047 0.000009 0.005084 0.001050</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">-7.317011e-08</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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">18 18 18 6 9 7 8 11 7 10 20 21 22 9 23 24 25 26 12 13 15 27 28 14 29 16 30 17 18 19 31 17 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4141 1.4245 1.4228 1.4734 1.4756 1.4813 1.4843 1.4856 1.551 1.5176 1.1129 1.1196 1.106 1.5351 1.1052 1.1195 1.1021 1.1103 1.4117 1.4176 1.5151 1.1191 1.1096 1.4147 1.0936 1.4111 1.0971 1.4128 1.5014 1.3561 1.0999 1.4116 1.0948 1.0937 1.0957 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 7 7 8 4 4 4 7 7 10 5 5 5 6 6 21 5 5 5 9 9 23 4 4 4 8 8 25 6 6 12 5 5 5 15 15 27 10 10 14 10 10 16 12 12 17 11 11 19 13 13 17 14 14 16 1 1 1 2 2 3 15 15 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 8 11 11 7 10 20 10 20 20 6 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 12 13 13 15 27 28 27 28 28 14 29 29 16 30 30 17 18 18 19 31 31 17 32 32 16 33 33 2 3 14 3 14 14 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">110.3526 110.4526 112.7325 113.0989 109.7102 108.1188 109.0302 111.852 107.7225 110.3765 109.7749 112.42 109.152 108.0968 109.3319 108.0081 109.5573 109.0069 111.3864 109.7172 109.297 107.8472 111.1866 105.229 109.4034 111.4396 109.6885 109.7991 120.7618 119.9595 119.25 111.9376 112.3319 106.9003 109.7393 108.7706 106.939 119.802 118.9615 121.2263 120.6679 119.7011 119.6288 121.0257 118.4735 120.5007 124.8474 114.8641 120.2777 120.2153 120.0513 119.7322 119.0369 120.225 120.7374 106.1494 106.2004 113.2396 105.1449 112.6015 112.861 121.6022 121.5979 116.7988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">9 9 9 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 4 4 4 10 10 10 20 20 20 4 4 7 7 20 20 5 5 5 23 23 23 24 24 24 6 6 13 13 6 6 12 12 5 5 27 27 28 28 10 10 29 29 10 10 30 30 12 12 18 18 12 12 12 17 17 17 11 11 31 31 13 13 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">6 6 6 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">7 10 20 8 25 26 6 21 22 6 21 22 9 23 24 9 23 24 15 27 28 15 27 28 5 21 22 5 21 22 5 21 22 12 13 12 13 12 13 4 25 26 4 25 26 4 25 26 14 29 14 29 16 30 16 30 19 31 19 31 19 31 17 18 17 18 17 32 17 32 16 33 16 33 1 2 3 1 2 3 34 35 34 35 14 33 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">58.1924 -179.5837 -59.5576 -58.2229 -179.0072 63.0832 58.8841 -61.4746 178.7031 -173.5094 66.1318 -53.6905 -57.9213 -177.9907 63.1264 174.6741 54.6048 -64.2782 166.1666 -69.8417 47.159 -67.635 56.3567 173.3574 -58.7518 64.196 -178.4609 -178.7243 -55.7765 61.5666 59.8099 -177.2423 -59.8992 -24.7837 157.1806 96.1169 -81.9188 -143.9612 38.0031 57.4506 174.5074 -63.6885 177.085 -65.8582 55.9458 -64.8526 52.2042 174.0082 -177.6045 3.5401 0.4451 -178.4104 177.5569 -2.9922 -0.5085 178.9424 131.3112 -49.885 5.88 -175.3162 -110.7917 68.0121 -0.0632 179.9946 178.7657 -1.1765 0.1849 179.7802 -179.2664 0.3289 -0.2616 -179.9305 179.6794 0.0105 -178.7428 -58.302 60.5556 1.3146 121.7554 -119.387 177.6937 -1.8985 -1.0496 179.3582 0.2 179.8672 -179.3966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.101865"
                                 y3="-0.863553"
                                 z3="0.297019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.45867"
                                 y3="-2.147633"
                                 z3="0.613435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.946739"
                                 y3="-0.675305"
                                 z3="2.052534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.826606"
                                 y3="0.50798"
                                 z3="1.581021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.051398"
                                 y3="0.152153"
                                 z3="-0.168803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.793233"
                                 y3="1.044729"
                                 z3="0.232958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.648783"
                                 y3="0.155443"
                                 z3="-0.698125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.065128"
                                 y3="-0.423244"
                                 z3="1.216854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.168129"
                                 y3="0.444226"
                                 z3="2.11102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.661878"
                                 y3="1.018567"
                                 z3="-0.172818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.956856"
                                 y3="-0.624749"
                                 z3="-1.080077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.552884"
                                 y3="0.129718"
                                 z3="0.442671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.118775"
                                 y3="1.886372"
                                 z3="-1.174766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.897536"
                                 y3="0.108525"
                                 z3="0.047851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.391089"
                                 y3="-0.331457"
                                 z3="-0.727743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.460593"
                                 y3="1.85811"
                                 z3="-1.563545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.355237"
                                 y3="0.971571"
                                 z3="-0.95647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.828187"
                                 y3="-0.858698"
                                 z3="0.726001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.373921"
                                 y3="-1.214141"
                                 z3="-0.888203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.194778"
                                 y3="2.084044"
                                 z3="0.272759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.199967"
                                 y3="-0.858855"
                                 z3="-0.765888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.654385"
                                 y3="0.58347"
                                 z3="-1.722471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.110679"
                                 y3="-0.40273"
                                 z3="1.594298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.727343"
                                 y3="-1.481428"
                                 z3="1.251695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.002767"
                                 y3="-0.006781"
                                 z3="3.105568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.559913"
                                 y3="1.471756"
                                 z3="2.21518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.750759"
                                 y3="-1.717861"
                                 z3="-1.072302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.780632"
                                 y3="-0.280004"
                                 z3="-2.127485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.180775"
                                 y3="-0.529882"
                                 z3="1.23577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.431209"
                                 y3="2.585766"
                                 z3="-1.650967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.568961"
                                 y3="0.678558"
                                 z3="-0.348306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.814505"
                                 y3="2.532991"
                                 z3="-2.342827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.399295"
                                 y3="0.965882"
                                 z3="-1.272761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.407167"
                                 y3="-0.993008"
                                 z3="-0.661543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.233551"
                                 y3="-2.218833"
                                 z3="-1.258132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H16F3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15110959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16F3NO/c1-2-6-18-7-8-19-13(10-18)11-4-3-5-12(9-11)14(15,16)17/h2-5,9,13H,1,6-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,13,17,11,8,9,12,7,10,14,6,18,1,2,3,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3/rA:35FFFONCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s11;s13;s14s16;s1s2s3s14;s15;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.109282 0.000000 2.109878 2.115884 0.000000 6.219046 5.133429 4.940376 0.000000 8.229480 6.948518 7.388704 2.852752 0.000000 6.196598 5.330536 5.360663 1.451374 2.461181 0.000000 6.899269 5.754166 6.290162 2.448421 1.499174 1.545869 0.000000 8.230416 6.774775 7.065987 2.451688 1.500438 2.878281 2.451134 0.000000 7.606162 6.373489 6.216782 1.443831 2.462329 2.403760 2.871308 1.535137 0.000000 4.845266 4.297099 4.314129 2.356318 3.813018 1.510856 2.521921 4.230908 3.681674 0.000000 9.165907 7.757395 8.501919 4.261805 1.501283 3.810476 2.466128 2.472180 3.811214 4.985610 0.000000 3.688234 2.974476 2.995040 2.664751 4.644762 2.526953 3.398933 4.714993 4.090017 1.400989 5.765867 0.000000 5.058977 4.994594 4.997503 3.644013 4.627075 2.519092 3.298891 5.344082 4.866201 1.402049 5.663632 2.427012 0.000000 2.422001 2.392698 2.394571 4.047148 5.953038 3.812154 4.607353 6.099402 5.479993 2.423848 6.985170 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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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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 z3="1.180623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.262514"
                                 y3="0.413724"
                                 z3="2.121474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.684357"
                                 y3="0.997776"
                                 z3="-0.115663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.959788"
                                 y3="-0.56565"
                                 z3="-1.152321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.611126"
                                 y3="0.112255"
                                 z3="0.4758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.122504"
                                 y3="1.879194"
                                 z3="-1.135809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.956844"
                                 y3="0.108204"
                                 z3="0.039334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.415094"
                                 y3="-0.278195"
                                 z3="-0.844052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.465938"
                                 y3="1.86932"
                                 z3="-1.567523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.393459"
                                 y3="0.980227"
                                 z3="-0.982883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.917172"
                                 y3="-0.84584"
                                 z3="0.688877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.388416"
                                 y3="-1.218154"
                                 z3="-0.754162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.190871"
                                 y3="2.015723"
                                 z3="0.290749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.195677"
                                 y3="-0.906616"
                                 z3="-0.697592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.593328"
                                 y3="0.549602"
                                 z3="-1.679271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.18859"
                                 y3="-0.389051"
                                 z3="1.514578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.801903"
                                 y3="-1.495804"
                                 z3="1.222399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.229094"
                                 y3="-0.018728"
                                 z3="3.134607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.655304"
                                 y3="1.451207"
                                 z3="2.168166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.7922"
                                 y3="-1.67157"
                                 z3="-1.187575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.72392"
                                 y3="-0.170597"
                                 z3="-2.161984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.274104"
                                 y3="-0.547212"
                                 z3="1.280446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.412539"
                                 y3="2.582533"
                                 z3="-1.588386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.657859"
                                 y3="0.78611"
                                 z3="-0.709563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.79423"
                                 y3="2.556899"
                                 z3="-2.353621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.437221"
                                 y3="0.966852"
                                 z3="-1.309425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.432905"
                                 y3="-0.9468"
                                 z3="-0.564664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.168746"
                                 y3="-2.286747"
                                 z3="-0.874294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H16F3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15110959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16F3NO/c1-2-6-18-7-8-19-13(10-18)11-4-3-5-12(9-11)14(15,16)17/h2-5,9,13H,1,6-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,13,17,11,8,9,12,7,10,14,6,18,1,2,3,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3/rA:35FFFONCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s11;s13;s14s16;s1s2s3s14;s15;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.269209 0.000000 2.268590 2.261093 0.000000 6.385205 5.223838 5.044917 0.000000 8.323489 6.993412 7.494538 2.891189 0.000000 6.253032 5.346422 5.395718 1.473436 2.480814 0.000000 6.966910 5.778762 6.364516 2.473475 1.481301 1.550994 0.000000 8.429010 6.905041 7.248653 2.484182 1.484310 2.888016 2.435986 0.000000 7.831485 6.525659 6.400765 1.475626 2.466783 2.420923 2.866254 1.535055 0.000000 4.880148 4.323205 4.340785 2.421743 3.834284 1.517580 2.541815 4.278655 3.745657 0.000000 9.276783 7.835823 8.643493 4.308440 1.485634 3.826094 2.470256 2.478008 3.815449 5.008696 0.000000 3.733606 2.995697 3.017952 2.761584 4.705366 2.547044 3.442531 4.829283 4.219504 1.411693 5.843408 0.000000 5.051596 5.025510 5.025851 3.720542 4.622738 2.541908 3.307469 5.368642 4.920959 1.417593 5.639789 2.440924 0.000000 2.435031 2.434650 2.436900 4.161512 6.007246 3.842482 4.648270 6.221767 5.627642 2.445314 7.050810 1.414736 2.807521 0.000000 10.695762 9.236695 9.917915 5.250363 2.486874 4.941419 3.802166 3.052369 4.383134 6.273910 1.515116 7.159764 6.890547 8.427279 0.000000 4.189390 4.714180 4.702171 4.852738 5.944321 3.843569 4.552402 6.649031 6.171362 2.457950 6.884143 2.827216 1.411130 2.434031 8.200359 0.000000 2.777823 3.542166 3.527982 5.038892 6.544392 4.361462 5.114838 7.021051 6.476726 2.844576 7.515895 2.461268 2.447195 1.412792 8.899073 1.411590 0.000000 1.414059 1.424503 1.422782 5.042319 7.084447 5.051919 5.798321 7.082425 6.467407 3.807532 8.094134 2.506231 4.308765 1.501444 9.474348 3.817003 2.530528 0.000000 11.654633 10.032521 10.837602 6.258910 3.640948 6.119931 4.936084 3.866161 5.287285 7.439230 2.546081 8.202163 8.133458 9.472210 1.356082 9.412419 10.028473 10.412787 0.000000 6.996516 6.321895 6.140837 2.116381 2.701359 1.112947 2.166831 3.247552 2.658265 2.172065 4.051276 3.392436 2.721289 4.572241 4.939017 4.104493 4.869340 5.868488 6.210013 0.000000 6.475407 5.039934 5.948777 2.740597 2.170901 2.176668 1.119601 2.742406 3.290680 2.738590 2.821940 3.208285 3.650580 4.337782 4.268470 4.676540 4.970083 5.297850 5.202384 3.084948 0.000000 7.180777 6.216124 6.888944 3.425669 2.119550 2.182790 1.106006 3.393227 3.861598 2.798853 2.668632 3.886404 3.072281 4.883903 3.998591 4.269869 5.053557 6.158002 5.193617 2.488466 1.800664 0.000000 9.517599 7.965004 8.265023 3.434266 2.119695 3.874399 3.390477 1.105177 2.173141 5.322272 2.682515 5.913296 6.354306 7.313059 2.660778 7.673482 8.099363 8.160503 3.267083 4.033238 3.757538 4.221034 0.000000 8.127818 6.383878 6.963936 2.778374 2.160658 3.332462 2.741153 1.119531 2.178434 4.490252 2.800925 4.755848 5.687946 6.093904 3.547049 6.845281 7.026842 6.771490 4.104504 3.974194 2.571667 3.750204 1.798101 0.000000 8.062974 6.656253 6.397691 2.060680 3.434098 3.341265 3.843498 2.192647 1.102075 4.481711 4.655338 4.672655 5.750806 6.040760 5.103689 6.907827 7.040222 6.666506 5.819029 3.647523 4.067191 4.888826 2.569291 2.483224 0.000000 8.432044 7.343623 7.023192 2.121070 2.746235 2.692679 3.287185 2.176623 1.110331 4.071217 4.098173 4.781142 5.036988 6.150755 4.436297 6.352739 6.836553 7.117735 5.440737 2.447025 3.987782 4.091877 2.482880 3.098522 1.810075 0.000000 9.157424 7.526311 8.565682 4.604415 2.173236 4.283925 2.851327 2.754195 4.199786 5.321086 1.119101 5.928303 6.063408 7.086784 2.166399 7.200455 7.662089 7.977300 2.670912 4.748524 2.750849 3.163922 3.017219 2.611428 4.884306 4.722845 0.000000 9.260383 7.991730 8.874255 4.819269 2.096815 4.009041 2.586205 3.403702 4.563459 4.998543 1.109558 5.958241 5.361203 7.039613 2.146762 6.544386 7.305598 8.183499 3.190435 4.148762 3.013002 2.300244 3.712243 3.749712 5.505583 4.745775 1.790825 0.000000 4.113631 2.872667 2.895044 2.382510 4.613491 2.740393 3.563306 4.412640 3.760105 2.164234 5.771682 1.093589 3.427640 2.191243 7.023619 3.920590 3.456500 2.724875 7.956381 3.691102 3.184591 4.264398 5.469995 4.185335 3.998700 4.496884 5.746542 6.080494 0.000000 6.119150 6.093386 6.088227 4.097599 4.470656 2.743620 3.335540 5.414948 5.061888 2.180425 5.405410 3.435077 1.097070 3.904519 6.534455 2.173834 3.438008 5.405749 7.835442 2.534433 3.943860 2.857372 6.295164 5.904743 6.004286 4.980285 5.994820 5.001903 4.332182 0.000000 11.025777 9.725265 10.204129 5.364942 2.745339 4.988788 4.074399 3.377537 4.436419 6.373477 2.215115 7.395763 6.881122 8.673726 1.099894 8.240480 9.057523 9.813262 2.133724 4.739889 4.772476 4.185293 2.913170 4.134742 5.213620 4.211771 3.122398 2.600948 7.334166 6.391338 0.000000 4.824770 5.629391 5.607669 5.829044 6.687239 4.717106 5.333628 7.521035 7.084513 3.448316 7.537253 3.921944 2.176469 3.427650 8.815302 1.094756 2.173452 4.700683 10.056355 4.813169 5.536942 4.871822 8.508898 7.780040 7.873264 7.167044 7.913322 7.068397 5.015250 2.501737 8.790701 0.000000 2.405586 3.798464 3.772066 6.097520 7.612909 5.455123 6.168420 8.093002 7.547415 3.938276 8.537154 3.450243 3.442363 2.178978 9.941570 2.183351 1.093732 2.747638 11.057893 5.944419 5.967727 6.056270 9.177041 8.054796 8.072208 7.914047 8.642887 8.284013 4.359488 4.345838 10.114501 2.513566 0.000000 12.676911 11.070762 11.792703 7.078633 4.528403 6.984659 5.892866 4.666934 5.983253 8.359002 3.543044 9.165079 9.028149 10.460629 2.143981 10.340375 11.004476 11.419537 1.095673 6.962131 6.238774 6.130435 3.893574 4.994114 6.451788 6.003689 3.764046 4.112237 8.909327 8.663441 2.484907 10.957672 12.046437 0.000000 11.536662 9.783478 10.771191 6.486617 3.996551 6.414787 5.134907 4.108071 5.614786 7.637318 2.814066 8.252537 8.401534 9.478761 2.145504 9.607873 10.105477 10.307544 1.097533 6.681901 5.164049 5.443098 3.637166 4.044421 6.061027 5.964322 2.474785 3.480433 7.941341 8.217854 3.119390 10.294865 11.102332 1.868001 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8009593 0.1463467 0.1386876</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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9132 LenP2D= 29460.</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= 222 RedAO= T EigKep= 8.47D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35.</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">-971.086256388093</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.165451917217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079195529124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.358364511161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192912593944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.367568936465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009204425305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.374481335408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006912398942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.375186690199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000705354791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.375218648152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031957954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.375222986302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004338149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.375090333829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000132652473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.375090687517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000353688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.375090620573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000066943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.375090750604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.375090754643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.375090754999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.375090755010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.375090755029</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">-971.375090755</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.677825960561e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.159748555260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.779529373776e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 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">1.59890692e+00 6.23726939e-01 -9.35913731e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060464765 0.015641300 -0.036377840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034776966 -0.064776518 -0.014228352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005650768 0.022571404 0.071071489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011763440 -0.003967839 0.004557891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005866428 -0.016043709 -0.007749331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006110098 -0.003189132 -0.001664379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009850528 0.012682414 -0.000298665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009119826 0.010557765 0.001349709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002308109 -0.006973666 0.009271734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008373635 0.005354057 0.001427529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004670909 0.013366161 -0.001566404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002930631 -0.008129643 0.007341018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002339784 0.002955594 -0.003433945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005731225 -0.003024399 0.000455722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015536105 0.005549712 0.001226529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002732880 0.006353534 -0.007823078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011190801 -0.000610187 -0.002907961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019814547 0.024543156 -0.018381380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022663724 -0.010413472 0.000379696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000391406 -0.002108224 -0.006456092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001479039 -0.003014186 0.002762898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000721429 -0.000171939 0.002462381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003269670 0.000498889 -0.001224745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003085268 -0.002650880 -0.002359639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007792325 0.000691306 0.000876185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005737568 0.001556098 0.000083233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164593 -0.002183018 0.001320190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002504766 0.000836722 0.004845350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000843290 0.002077900 -0.001230853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002972386 0.002890127 -0.001258218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001867746 0.003237673 0.000148310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001545637 0.002067138 -0.002304207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002948636 -0.001670391 0.000885738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009939852 0.006522050 0.002977400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007343680 -0.011025795 -0.004177912</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071071489</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014214529</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399367482730</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399383433439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015950709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399383326702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000106737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399383511837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399383517228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399383518677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399383518830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399383518866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-971.399383519</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.667842168305e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.123671015434e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.762167995072e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-24.301594 -24.293906 -24.293593 -18.771779 -14.004267 -10.146452 -9.965369 -9.948444 -9.945240 -9.934437 -9.934393 -9.933764 -9.930635 -9.928467 -9.927418 -9.927392 -9.925805 -9.914573 -9.903301 -1.180584 -1.107037 -1.099328 -0.946919 -0.851205 -0.807904 -0.742184 -0.718636 -0.716298 -0.686290 -0.654152 -0.636559 -0.604627 -0.594478 -0.566984 -0.554659 -0.518383 -0.510121 -0.507081 -0.505757 -0.497815 -0.458616 -0.454263 -0.446476 -0.435689 -0.423342 -0.413065 -0.409900 -0.402300 -0.397012 -0.383617 -0.382457 -0.380440 -0.371374 -0.359574 -0.357657 -0.356506 -0.351494 -0.343595 -0.338632 -0.336184 -0.335273 -0.325933 -0.320465 -0.317512 -0.306627 -0.271215 -0.250928 -0.243601 -0.238553 -0.216090 -0.180558 -0.074888 -0.057037 -0.037296 0.035357 0.039708 0.048748 0.054011 0.074993 0.085308 0.087563 0.099756 0.102689 0.109203 0.113665 0.118881 0.124113 0.126729 0.130050 0.135727 0.141015 0.146563 0.154126 0.163472 0.163660 0.170170 0.177827 0.180646 0.190476 0.196147 0.202437 0.207937 0.213299 0.217961 0.233405 0.246370 0.250327 0.255848 0.260088 0.269416 0.275469 0.286195 0.289078 0.297382 0.303428 0.312174 0.316271 0.320999 0.329589 0.331895 0.333681 0.343506 0.356045 0.362632 0.365443 0.369090 0.377662 0.383020 0.386667 0.390500 0.403248 0.404811 0.407986 0.418654 0.432775 0.436080 0.455713 0.465465 0.472951 0.500352 0.507954 0.516422 0.524823 0.538112 0.560879 0.570402 0.587705 0.606117 0.627495 0.636803 0.676577 0.683553 0.699891 0.736118 0.748811 0.766349 0.774307 0.782289 0.817628 0.835574 0.845582 0.854252 0.871723 0.887208 0.897278 0.913983 0.916887 0.938484 0.950728 0.954627 0.968935 0.973436 0.992628 0.994521 1.019301 1.035924 1.039333 1.059505 1.074785 1.085543 1.094030 1.104314 1.108446 1.123216 1.138904 1.153595 1.168235 1.175366 1.185479 1.208283 1.225527 1.244395 1.266236 1.301707 1.360338 1.381375 1.452751 1.490391 1.545396 1.771494 1.778667 1.867237 2.200023 22.270602 22.401091 22.419008 22.490756 22.535505 22.549739 22.572147 22.607011 22.619112 22.652337 22.658453 22.676876 22.700003 22.769717 31.528453 41.549266 52.903539 52.941845 53.069895</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">37.166645 37.167063 37.167055 29.117512 22.049147 15.964747 15.957867 15.958291 15.953232 15.957817 15.953945 15.956902 15.954610 15.954499 15.957185 15.955599 15.953099 15.956586 15.956956 3.299505 3.870658 3.884525 2.375424 1.820221 1.544135 1.661209 1.588431 1.638457 1.613352 1.654518 2.258844 1.578599 1.590904 1.901730 1.799306 1.549822 1.394671 2.711573 2.249308 1.508582 1.408076 1.195606 1.498589 1.182503 1.239320 1.242423 1.422370 1.308098 1.330246 3.053226 1.572291 2.884417 1.269859 1.994911 2.193011 2.013529 3.175640 1.603074 1.565873 3.411595 1.666254 1.499145 1.712935 1.330541 1.449018 2.032291 1.348309 1.225863 1.151253 2.183268 1.676039 1.683507 1.468489 1.341504 2.907066 2.493512 3.973419 2.166114 1.167343 1.430978 1.267905 1.272998 1.500414 2.078336 1.330176 1.343843 1.252165 1.406477 1.262816 1.370062 1.277796 1.479353 1.352289 1.362737 1.562281 1.474890 1.398388 1.423100 1.422474 1.531926 1.398081 1.297739 1.488374 1.777532 1.290465 1.458158 1.540699 1.416707 1.510429 1.559626 1.656648 1.433722 1.375867 1.645738 1.697517 1.842881 1.823100 1.776058 1.529850 1.569688 1.823963 1.929696 1.566392 1.745837 1.678347 1.783357 2.030912 1.861536 2.017342 1.734464 1.819033 2.121497 2.010851 2.017486 2.097412 2.284778 2.041620 1.914389 1.822141 1.945465 1.884431 2.161265 1.881851 1.902968 2.576338 2.186746 2.590675 3.220977 2.534387 2.133713 2.474481 1.976929 2.274192 2.493840 2.574270 2.805816 2.920094 3.002591 2.945945 2.754481 2.900046 2.773656 2.933659 3.164410 3.047763 2.837502 2.914333 2.907640 3.020916 3.176396 2.928282 3.076928 2.940974 3.113330 2.751095 2.864935 2.827571 3.165258 2.673257 2.823741 3.365707 2.845139 2.917981 3.038123 2.938110 2.910601 2.936101 2.878585 2.747339 2.888512 2.727099 2.857545 2.882013 2.959638 2.951436 2.919887 2.899197 3.392242 3.583183 6.288890 5.267257 6.353201 6.460397 57.403626 57.396331 57.396864 57.404298 57.412990 57.406044 57.388079 57.407406 57.389237 57.397247 57.387032 57.393984 57.399533 57.384568 80.072285 105.844395 135.443312 135.437293 135.432015</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.667842168306D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2086S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-16T23:54:15.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.142516 -0.143428 -0.139922 -0.278133 -0.100813 -0.142160 -0.421880 -0.339454 -0.327796 0.450943 -0.415231 -0.482934 -0.435762 0.265317 -0.061531 -0.207322 -0.399438 0.228351 -0.599426 0.227208 0.214324 0.231139 0.229595 0.199537 0.218417 0.197835 0.203604 0.218806 0.301718 0.247267 0.251524 0.237587 0.265533 0.223468 0.225571</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-10.14645 -9.96537 -9.94844 -9.94524 -9.93444 -9.93439 -9.93376 -9.93063 -9.92847 -9.92742 -9.92739 -9.92581 -9.91457 -9.90330 -1.18058 -1.10704 -1.09933 -0.94692 -0.85120 -0.80790 -0.74218 -0.71864 -0.71630 -0.68629 -0.65415 -0.63656 -0.60463 -0.59448 -0.56698 -0.55466 -0.51838 -0.51012 -0.50708 -0.50576 -0.49781 -0.45862 -0.45426 -0.44648 -0.43569 -0.42334 -0.41306 -0.40990 -0.40230 -0.39701 -0.38362 -0.38246 -0.38044 -0.37137 -0.35957 -0.35766 -0.35651 -0.35149 -0.34359 -0.33863 -0.33618 -0.33527 -0.32593 -0.32046 -0.31751 -0.30663 -0.27121 -0.25093 -0.24360 -0.23855 -0.21609 -0.18056</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.07489 -0.05704 -0.03730 0.03536 0.03971 0.04875 0.05401 0.07499 0.08531 0.08756 0.09976 0.10269 0.10920 0.11366 0.11888 0.12411 0.12673 0.13005 0.13573 0.14102 0.14656 0.15413 0.16347 0.16366 0.17017 0.17783 0.18065 0.19048 0.19615 0.20244 0.20794 0.21330 0.21796 0.23341 0.24637 0.25033 0.25585 0.26009 0.26942 0.27547 0.28620 0.28908 0.29738 0.30343 0.31217 0.31627 0.32100 0.32959 0.33190 0.33368 0.34351 0.35604 0.36263 0.36544 0.36909 0.37766 0.38302 0.38667 0.39050 0.40325 0.40481 0.40799 0.41865 0.43277 0.43608 0.45571 0.46547 0.47295 0.50035 0.50795 0.51642 0.52482 0.53811 0.56088 0.57040 0.58770 0.60612 0.62749 0.63680 0.67658 0.68355 0.69989 0.73612 0.74881 0.76635 0.77431 0.78229 0.81763 0.83557 0.84558 0.85425 0.87172 0.88721 0.89728 0.91398 0.91689 0.93848 0.95073 0.95463 0.96893 0.97344 0.99263 0.99452 1.01930 1.03592 1.03933 1.05950 1.07479 1.08554 1.09403 1.10431 1.10845 1.12322 1.13890 1.15359 1.16824 1.17537 1.18548 1.20828 1.22553 1.24439 1.26624 1.30171 1.36034 1.38137 1.45275 1.49039 1.54540 1.77149 1.77867 1.86724 2.20002 22.27060 22.40109 22.41901 22.49076 22.53551 22.54974 22.57215 22.60701 22.61911 22.65234 22.65845 22.67688 22.70000 22.76972 31.52845 41.54927 52.90354 52.94184 53.06989</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13102 0.86124 1.03038 0.90948 1.13456 1.41138 1.36621 0.34368 0.50130 0.47775 1.13104 0.86125 1.03018 0.91568 1.38655 1.11315 1.40676 0.49303 0.33213 0.49903 1.13104 0.86124 1.03054 0.91539 1.40528 1.40706 1.09384 0.50294 0.49572 0.32197 1.13240 0.85933 0.94404 0.93188 1.05314 1.30859 1.04286 0.29709 0.44913 0.26536 1.15941 0.83088 0.83074 0.75254 0.91955 1.19128 0.89818 0.09200 0.37521 0.03458 1.17441 0.81392 0.73720 0.63074 0.90764 0.91236 0.74030 0.04506 0.15928 0.01452 1.17434 0.81412 0.73320 0.62757 0.80322 0.92211 0.90668 0.06559 0.18845 0.17703 1.17431 0.81420 0.73290 0.61910 0.94058 0.89887 0.80274 0.15255 0.15934 0.03866 1.17441 0.81411 0.74641 0.61280 0.71970 0.94751 0.91889 0.06887 0.16737 0.15167 1.17438 0.81390 0.75555 0.42253 0.89889 0.84417 0.84734 -0.16365 -0.03329 -0.00683 1.17433 0.81418 0.73542 0.65116 0.85644 0.91067 0.87276 0.06716 0.19315 0.13947 1.17436 0.81387 0.75000 0.60369 0.89983 0.85110 0.86684 0.05341 0.24017 0.22801 1.17439 0.81402 0.75290 0.56410 0.92145 0.84827 0.84090 0.13910 0.19699 0.16741 1.17428 0.81403 0.75412 0.39226 0.90239 0.85535 0.87435 -0.11163 0.03110 0.00792 1.17451 0.81410 0.76344 0.44820 0.89029 0.93623 0.73905 -0.01693 0.07067 0.24020 1.17440 0.81413 0.75513 0.52225 0.90686 0.84917 0.85303 -0.02094 0.16597 0.18844 1.17439 0.81404 0.75238 0.58358 0.94749 0.83142 0.83273 0.17080 0.13132 0.14680 1.17490 0.81364 0.81282 0.38365 0.77114 0.77858 0.72827 0.10407 0.09920 0.09652 1.17446 0.81429 0.75595 0.58671 0.93187 0.92768 0.74667 0.18658 0.16889 0.28154 0.51227 0.27088 0.50829 0.28610 0.51495 0.25475 0.51192 0.25829 0.50909 0.29739 0.51502 0.26383 0.51253 0.29218 0.51035 0.29709 0.51169 0.27324 0.50723 0.19065 0.51512 0.24343 0.51311 0.24980 0.51504 0.24878 0.51169 0.22105 0.51259 0.26746 0.51234 0.26679</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.166999 -0.168787 -0.165023 -0.283834 -0.084373 -0.135428 -0.412318 -0.333244 -0.321735 0.447014 -0.414757 -0.481275 -0.419542 0.305818 -0.059764 -0.208447 -0.384951 0.237203 -0.574640 0.216845 0.205612 0.230301 0.229794 0.193527 0.221153 0.195289 0.192562 0.215072 0.302127 0.241446 0.237089 0.236173 0.267262 0.219958 0.220872</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">1.73534965e+00 7.39875811e-01 -9.93313540e-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">4.4108 1.8806 -2.5248</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4191</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.9975 -109.3487 -110.4948</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.5830 10.8435 -3.6497</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0505 2.5983 1.4522 -9.5830 10.8435 -3.6497</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.2720 -10.8076 -23.9090 2.9911 17.8115 -25.9382 -5.9045 1.9740 -20.2444 7.5208</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7819.3981 -825.0636 -944.6585 -49.8164 392.0839 91.7890 92.4853 257.3823 83.8597 -1435.2657 -1509.9263 -278.4876 29.5403 79.0310 32.6467</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">-971.3993835</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.201E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.61E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.0114644,1.9317965,1.079668,-7.1246926,8.061893,-2.7134648</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16F3N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7353496 0.7398758 -0.9933135</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="-5.22270099"
                        y3="-0.77667978"
                        z3="0.15001327">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000042717 0.000005649 -0.000021785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005837 -0.000025991 -0.000005346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008143 0.000010754 0.000025430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000021178 -0.000006924 0.000018841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002390 0.000041350 0.000021907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005267 -0.000009017 -0.000002522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000028501 -0.000008223 -0.000012859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000018449 -0.000016113 0.000003050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000035606 -0.000000665 -0.000015814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025140 0.000007481 0.000005820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000040222 -0.000024752 -0.000050552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008192 -0.000025853 0.000005887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010584 0.000008448 -0.000004261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022005 0.000020196 -0.000013930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000033256 -0.000017182 -0.000000396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000027499 0.000010844 -0.000008853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000032774 -0.000016751 0.000008037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000046115 0.000014424 0.000007292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000028031 -0.000005545 0.000009585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004606 0.000016247 -0.000013389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002062 -0.000014476 0.000004188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002177 0.000000958 0.000012935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003919 0.000009936 0.000000845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006563 -0.000003490 -0.000010843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005215 0.000006810 -0.000004580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006146 0.000012394 0.000000244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002402 0.000004378 0.000010410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000323 0.000005305 0.000017957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000334 0.000003379 0.000004387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002438 0.000000066 -0.000000994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002834 0.000001978 0.000004800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000917 -0.000000613 -0.000003518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007385 -0.000001337 -0.000000282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004703 0.000004049 0.000001302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000011430 -0.000007715 0.000007007</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.50818111"
                        y3="-2.20457944"
                        z3="0.56333594"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.05310061"
                        y3="-0.62632107"
                        z3="2.08803478"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.85949332"
                        y3="0.44079483"
                        z3="1.66510568"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.04569426"
                        y3="0.1136855"
                        z3="-0.19835856"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.77577967"
                        y3="0.98310419"
                        z3="0.29766102"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.63839916"
                        y3="0.12107114"
                        z3="-0.66065505"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.13579745"
                        y3="-0.42804055"
                        z3="1.18062301"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.26251382"
                        y3="0.41372449"
                        z3="2.1214744"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.68435656"
                        y3="0.99777583"
                        z3="-0.11566327"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.95978766"
                        y3="-0.56565037"
                        z3="-1.15232123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.61112612"
                        y3="0.11225517"
                        z3="0.47580035"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.12250382"
                        y3="1.87919378"
                        z3="-1.13580937"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.95684446"
                        y3="0.10820436"
                        z3="0.03933418"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.41509374"
                        y3="-0.27819521"
                        z3="-0.844052"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.46593782"
                        y3="1.86932041"
                        z3="-1.5675225"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.39345859"
                        y3="0.98022652"
                        z3="-0.98288291"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.91717214"
                        y3="-0.84583955"
                        z3="0.68887661"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.38841618"
                        y3="-1.21815374"
                        z3="-0.75416179"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.19087147"
                        y3="2.01572291"
                        z3="0.29074875"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.195677"
                        y3="-0.90661559"
                        z3="-0.69759182"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.59332806"
                        y3="0.54960173"
                        z3="-1.67927134"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.18858951"
                        y3="-0.38905127"
                        z3="1.514578"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.80190346"
                        y3="-1.49580369"
                        z3="1.22239928"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.22909432"
                        y3="-0.01872775"
                        z3="3.13460676"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.65530354"
                        y3="1.45120706"
                        z3="2.16816562"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.79219994"
                        y3="-1.67156971"
                        z3="-1.18757514"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.72392042"
                        y3="-0.17059653"
                        z3="-2.16198385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.2741036"
                        y3="-0.54721162"
                        z3="1.28044649"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.4125393"
                        y3="2.58253312"
                        z3="-1.58838646"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.6578587"
                        y3="0.78610995"
                        z3="-0.70956347"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.79422963"
                        y3="2.55689936"
                        z3="-2.35362079"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.43722104"
                        y3="0.96685222"
                        z3="-1.30942526"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.43290547"
                        y3="-0.94680037"
                        z3="-0.56466379"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.16874566"
                        y3="-2.28674733"
                        z3="-0.87429356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.15110959999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16F3NO/c1-2-6-18-7-8-19-13(10-18)11-4-3-5-12(9-11)14(15,16)17/h2-5,9,13H,1,6-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,13,17,11,8,9,12,7,10,14,6,18,1,2,3,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3/rA:35FFFONCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s11;s13;s14s16;s1s2s3s14;s15;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s19;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213529</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H16F3NO)]</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="-5.2227"
                        y3="-0.77668"
                        z3="0.15001"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.50818"
                        y3="-2.20458"
                        z3="0.56334"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.0531"
                        y3="-0.62632"
                        z3="2.08804"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.85949"
                        y3="0.4408"
                        z3="1.66511"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.04569"
                        y3="0.11369"
                        z3="-0.19836"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.77578"
                        y3="0.9831"
                        z3="0.29766"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6384"
                        y3="0.12107"
                        z3="-0.66066"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1358"
                        y3="-0.42804"
                        z3="1.18062"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.26251"
                        y3="0.41372"
                        z3="2.12147"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.68436"
                        y3="0.99778"
                        z3="-0.11566"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.95979"
                        y3="-0.56565"
                        z3="-1.15232"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.61113"
                        y3="0.11226"
                        z3="0.4758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1225"
                        y3="1.87919"
                        z3="-1.13581"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.95684"
                        y3="0.1082"
                        z3="0.03933"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.41509"
                        y3="-0.2782"
                        z3="-0.84405"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.46594"
                        y3="1.86932"
                        z3="-1.56752"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.39346"
                        y3="0.98023"
                        z3="-0.98288"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.91717"
                        y3="-0.84584"
                        z3="0.68888"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.38842"
                        y3="-1.21815"
                        z3="-0.75416"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.19087"
                        y3="2.01572"
                        z3="0.29075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.19568"
                        y3="-0.90662"
                        z3="-0.69759"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.59333"
                        y3="0.5496"
                        z3="-1.67927"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.18859"
                        y3="-0.38905"
                        z3="1.51458"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.8019"
                        y3="-1.4958"
                        z3="1.2224"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.22909"
                        y3="-0.01873"
                        z3="3.13461"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.6553"
                        y3="1.45121"
                        z3="2.16817"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7922"
                        y3="-1.67157"
                        z3="-1.18758"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.72392"
                        y3="-0.1706"
                        z3="-2.16198"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.2741"
                        y3="-0.54721"
                        z3="1.28045"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.41254"
                        y3="2.58253"
                        z3="-1.58839"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.65786"
                        y3="0.78611"
                        z3="-0.70956"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.79423"
                        y3="2.5569"
                        z3="-2.35362"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.43722"
                        y3="0.96685"
                        z3="-1.30943"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.4329"
                        y3="-0.9468"
                        z3="-0.56466"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.16875"
                        y3="-2.28675"
                        z3="-0.87429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C14H16F3NO"/>
               <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/C14H16F3NO/c1-2-6-18-7-8-19-13(10-18)11-4-3-5-12(9-11)14(15,16)17/h2-5,9,13H,1,6-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,13,17,11,8,9,12,7,10,14,6,18,1,2,3,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3/rA:35FFFONCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s11;s13;s14s16;s1s2s3s14;s15;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s19;/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-16782.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=000213529-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213529</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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">0.000197 0.000042 0.126578 0.029026</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">-6.866557e-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">1423.3194132456</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-5.222701"
                                 y3="-0.77668"
                                 z3="0.150013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.508181"
                                 y3="-2.204579"
                                 z3="0.563336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.053101"
                                 y3="-0.626321"
                                 z3="2.088035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.859493"
                                 y3="0.440795"
                                 z3="1.665106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.045694"
                                 y3="0.113685"
                                 z3="-0.198359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.77578"
                                 y3="0.983104"
                                 z3="0.297661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.638399"
                                 y3="0.121071"
                                 z3="-0.660655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.135797"
                                 y3="-0.428041"
                                 z3="1.180623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.262514"
                                 y3="0.413724"
                                 z3="2.121474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.684357"
                                 y3="0.997776"
                                 z3="-0.115663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.959788"
                                 y3="-0.56565"
                                 z3="-1.152321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.611126"
                                 y3="0.112255"
                                 z3="0.4758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.122504"
                                 y3="1.879194"
                                 z3="-1.135809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.956844"
                                 y3="0.108204"
                                 z3="0.039334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.415094"
                                 y3="-0.278195"
                                 z3="-0.844052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.465938"
                                 y3="1.86932"
                                 z3="-1.567523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.393459"
                                 y3="0.980227"
                                 z3="-0.982883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.917172"
                                 y3="-0.84584"
                                 z3="0.688877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.388416"
                                 y3="-1.218154"
                                 z3="-0.754162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.190871"
                                 y3="2.015723"
                                 z3="0.290749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.195677"
                                 y3="-0.906616"
                                 z3="-0.697592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.593328"
                                 y3="0.549602"
                                 z3="-1.679271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.18859"
                                 y3="-0.389051"
                                 z3="1.514578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.801903"
                                 y3="-1.495804"
                                 z3="1.222399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.229094"
                                 y3="-0.018728"
                                 z3="3.134607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.655304"
                                 y3="1.451207"
                                 z3="2.168166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.7922"
                                 y3="-1.67157"
                                 z3="-1.187575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.72392"
                                 y3="-0.170597"
                                 z3="-2.161984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.274104"
                                 y3="-0.547212"
                                 z3="1.280446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.412539"
                                 y3="2.582533"
                                 z3="-1.588386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.657859"
                                 y3="0.78611"
                                 z3="-0.709563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.79423"
                                 y3="2.556899"
                                 z3="-2.353621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.437221"
                                 y3="0.966852"
                                 z3="-1.309425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.432905"
                                 y3="-0.9468"
                                 z3="-0.564664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.168746"
                                 y3="-2.286747"
                                 z3="-0.874294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H16F3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15110959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16F3NO/c1-2-6-18-7-8-19-13(10-18)11-4-3-5-12(9-11)14(15,16)17/h2-5,9,13H,1,6-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,13,17,11,8,9,12,7,10,14,6,18,1,2,3,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3/rA:35FFFONCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s11;s13;s14s16;s1s2s3s14;s15;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.269209 0.000000 2.268590 2.261093 0.000000 6.385204 5.223837 5.044917 0.000000 8.323489 6.993412 7.494538 2.891190 0.000000 6.253032 5.346422 5.395719 1.473436 2.480813 0.000000 6.966910 5.778762 6.364516 2.473476 1.481301 1.550994 0.000000 8.429009 6.905040 7.248653 2.484182 1.484310 2.888015 2.435986 0.000000 7.831485 6.525659 6.400766 1.475626 2.466783 2.420922 2.866253 1.535054 0.000000 4.880148 4.323205 4.340785 2.421743 3.834284 1.517581 2.541815 4.278655 3.745657 0.000000 9.276783 7.835823 8.643493 4.308440 1.485634 3.826094 2.470257 2.478008 3.815448 5.008697 0.000000 3.733606 2.995697 3.017953 2.761584 4.705366 2.547044 3.442531 4.829283 4.219504 1.411693 5.843408 0.000000 5.051596 5.025510 5.025851 3.720541 4.622738 2.541908 3.307469 5.368642 4.920959 1.417592 5.639790 2.440924 0.000000 2.435031 2.434649 2.436900 4.161512 6.007245 3.842482 4.648269 6.221766 5.627641 2.445314 7.050810 1.414735 2.807520 0.000000 10.695762 9.236695 9.917915 5.250364 2.486875 4.941419 3.802167 3.052369 4.383133 6.273911 1.515116 7.159765 6.890547 8.427278 0.000000 4.189390 4.714179 4.702171 4.852738 5.944321 3.843569 4.552402 6.649031 6.171363 2.457950 6.884143 2.827216 1.411131 2.434031 8.200360 0.000000 2.777823 3.542167 3.527983 5.038892 6.544392 4.361462 5.114839 7.021051 6.476727 2.844576 7.515896 2.461268 2.447195 1.412793 8.899073 1.411590 0.000000 1.414059 1.424502 1.422782 5.042319 7.084446 5.051919 5.798321 7.082425 6.467407 3.807532 8.094135 2.506231 4.308765 1.501445 9.474349 3.817003 2.530529 0.000000 11.654633 10.032520 10.837602 6.258910 3.640948 6.119931 4.936084 3.866161 5.287284 7.439230 2.546081 8.202162 8.133458 9.472209 1.356082 9.412419 10.028473 10.412787 0.000000 6.996515 6.321894 6.140837 2.116381 2.701360 1.112947 2.166831 3.247552 2.658265 2.172065 4.051276 3.392436 2.721289 4.572240 4.939017 4.104493 4.869340 5.868488 6.210014 0.000000 6.475407 5.039933 5.948777 2.740598 2.170901 2.176668 1.119602 2.742406 3.290680 2.738591 2.821940 3.208285 3.650580 4.337782 4.268471 4.676540 4.970084 5.297850 5.202384 3.084948 0.000000 7.180777 6.216124 6.888944 3.425669 2.119550 2.182789 1.106006 3.393227 3.861598 2.798853 2.668632 3.886403 3.072281 4.883902 3.998592 4.269869 5.053557 6.158002 5.193617 2.488466 1.800664 0.000000 9.517599 7.965004 8.265024 3.434267 2.119695 3.874399 3.390477 1.105178 2.173140 5.322273 2.682515 5.913296 6.354306 7.313059 2.660777 7.673482 8.099364 8.160503 3.267082 4.033239 3.757539 4.221034 0.000000 8.127818 6.383877 6.963936 2.778374 2.160658 3.332462 2.741153 1.119530 2.178434 4.490252 2.800925 4.755848 5.687946 6.093903 3.547049 6.845281 7.026842 6.771489 4.104505 3.974194 2.571667 3.750204 1.798102 0.000000 8.062973 6.656253 6.397691 2.060680 3.434098 3.341265 3.843498 2.192647 1.102075 4.481711 4.655339 4.672655 5.750806 6.040760 5.103690 6.907827 7.040223 6.666505 5.819030 3.647523 4.067191 4.888826 2.569291 2.483224 0.000000 8.432045 7.343623 7.023193 2.121070 2.746236 2.692679 3.287185 2.176623 1.110331 4.071217 4.098173 4.781142 5.036989 6.150755 4.436297 6.352740 6.836554 7.117736 5.440737 2.447026 3.987782 4.091877 2.482880 3.098522 1.810075 0.000000 9.157424 7.526311 8.565682 4.604416 2.173236 4.283925 2.851327 2.754195 4.199785 5.321087 1.119101 5.928303 6.063408 7.086783 2.166400 7.200455 7.662090 7.977300 2.670912 4.748524 2.750849 3.163923 3.017219 2.611428 4.884306 4.722845 0.000000 9.260383 7.991729 8.874255 4.819270 2.096814 4.009041 2.586205 3.403702 4.563458 4.998543 1.109558 5.958240 5.361204 7.039612 2.146763 6.544386 7.305598 8.183499 3.190435 4.148763 3.013002 2.300244 3.712243 3.749712 5.505583 4.745776 1.790825 0.000000 4.113630 2.872666 2.895044 2.382511 4.613492 2.740394 3.563306 4.412640 3.760105 2.164234 5.771683 1.093588 3.427640 2.191242 7.023620 3.920590 3.456500 2.724874 7.956381 3.691103 3.184592 4.264398 5.469996 4.185335 3.998700 4.496885 5.746542 6.080494 0.000000 6.119150 6.093386 6.088227 4.097599 4.470656 2.743620 3.335540 5.414947 5.061887 2.180425 5.405410 3.435076 1.097070 3.904518 6.534455 2.173834 3.438009 5.405749 7.835441 2.534432 3.943860 2.857371 6.295164 5.904742 6.004286 4.980285 5.994820 5.001903 4.332181 0.000000 11.025777 9.725265 10.204130 5.364943 2.745340 4.988788 4.074399 3.377538 4.436419 6.373478 2.215115 7.395763 6.881122 8.673725 1.099894 8.240480 9.057524 9.813262 2.133724 4.739890 4.772477 4.185294 2.913170 4.134742 5.213620 4.211771 3.122398 2.600949 7.334166 6.391338 0.000000 4.824770 5.629390 5.607669 5.829044 6.687239 4.717107 5.333628 7.521035 7.084514 3.448316 7.537254 3.921944 2.176469 3.427650 8.815302 1.094756 2.173452 4.700684 10.056355 4.813169 5.536942 4.871822 8.508899 7.780040 7.873264 7.167045 7.913323 7.068397 5.015250 2.501738 8.790701 0.000000 2.405586 3.798463 3.772066 6.097520 7.612909 5.455123 6.168420 8.093001 7.547415 3.938275 8.537154 3.450243 3.442362 2.178978 9.941571 2.183351 1.093731 2.747638 11.057892 5.944418 5.967727 6.056270 9.177041 8.054795 8.072208 7.914048 8.642887 8.284013 4.359487 4.345838 10.114502 2.513566 0.000000 12.676911 11.070761 11.792703 7.078633 4.528402 6.984658 5.892865 4.666934 5.983252 8.359002 3.543044 9.165078 9.028149 10.460628 2.143980 10.340375 11.004476 11.419536 1.095673 6.962131 6.238774 6.130435 3.893573 4.994114 6.451788 6.003688 3.764046 4.112237 8.909327 8.663440 2.484907 10.957671 12.046436 0.000000 11.536662 9.783478 10.771191 6.486617 3.996550 6.414787 5.134907 4.108072 5.614786 7.637318 2.814066 8.252537 8.401534 9.478760 2.145504 9.607873 10.105477 10.307544 1.097533 6.681902 5.164049 5.443098 3.637166 4.044421 6.061028 5.964322 2.474785 3.480433 7.941341 8.217854 3.119390 10.294865 11.102332 1.868001 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16F3NO</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="-5.147187"
                                 y3="-0.281928"
                                 z3="-0.817458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.45187"
                                 y3="-1.590903"
                                 z3="-1.566987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.102937"
                                 y3="-1.717929"
                                 z3="0.594614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.818753"
                                 y3="-0.922399"
                                 z3="1.366161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.120147"
                                 y3="0.196703"
                                 z3="0.020735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.817347"
                                 y3="0.475487"
                                 z3="0.900409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.744707"
                                 y3="0.616227"
                                 z3="-0.334815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.1272"
                                 y3="-1.209907"
                                 z3="0.494628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.190442"
                                 y3="-1.349864"
                                 z3="1.702638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.613962"
                                 y3="0.864557"
                                 z3="0.579426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.097295"
                                 y3="0.449361"
                                 z3="-1.069428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.56973"
                                 y3="-0.116728"
                                 z3="0.238161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.993372"
                                 y3="2.230433"
                                 z3="0.579853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.88526"
                                 y3="0.27301"
                                 z3="-0.106749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.528225"
                                 y3="0.335114"
                                 z3="-0.584699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.306879"
                                 y3="2.612693"
                                 z3="0.233638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.262943"
                                 y3="1.63436"
                                 z3="-0.114774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.877683"
                                 y3="-0.795285"
                                 z3="-0.464771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.50068"
                                 y3="-0.380495"
                                 z3="-1.202108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.224635"
                                 y3="1.126742"
                                 z3="1.705787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.312568"
                                 y3="0.002873"
                                 z3="-1.165813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.760736"
                                 y3="1.672562"
                                 z3="-0.662152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.156591"
                                 y3="-1.486037"
                                 z3="0.787076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.799006"
                                 y3="-1.913957"
                                 z3="-0.311568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.096452"
                                 y3="-2.401108"
                                 z3="2.019849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.572065"
                                 y3="-0.735493"
                                 z3="2.545102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.940192"
                                 y3="-0.227579"
                                 z3="-1.946615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.922587"
                                 y3="1.485635"
                                 z3="-1.425424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.279277"
                                 y3="-1.170703"
                                 z3="0.264811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.261403"
                                 y3="2.997822"
                                 z3="0.860743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.754409"
                                 y3="0.906146"
                                 z3="0.327732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.589988"
                                 y3="3.670185"
                                 z3="0.240814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.283971"
                                 y3="1.920901"
                                 z3="-0.382437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.529205"
                                 y3="-0.396388"
                                 z3="-0.824771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.296672"
                                 y3="-0.966268"
                                 z3="-2.107552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H16F3NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15110959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16F3NO/c1-2-6-18-7-8-19-13(10-18)11-4-3-5-12(9-11)14(15,16)17/h2-5,9,13H,1,6-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,13,17,11,8,9,12,7,10,14,6,18,1,2,3,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3/rA:35FFFONCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s10;s10;s12;s11;s13;s14s16;s1s2s3s14;s15;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8009593 0.1463467 0.1386876</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= 10731 NPrTT= 55062 LenC2= 9132 LenP2D= 29460.</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= 222 RedAO= T EigKep= 8.47D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35.</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">-971.111603328453</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.214434381427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102831052974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.376311314043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161876932616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.391695666711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015384352667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.398106873111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006411206400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399333749947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001226876836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399378880727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045130780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399382686246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003805519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399365734113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016952134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399365962813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399365949680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399366136322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399366142456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399366142661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399366142696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-971.399366142738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-971.399366143</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.667842923587e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.123670922262e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.762167850515e+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=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   939524096 MDV=   632986712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986712 LenY=   632936987</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=  24753 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523520 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=311922988.</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= 24753 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.90D+02 6.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 7.63D+01 1.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.12D-01 5.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.36D-04 1.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.88D-08 9.94D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.06D-12 1.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 7.70D-16 2.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 502 with 108 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 161.01 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">217.318 -15.966 153.772 3.739 3.381 111.935</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">329.042 -23.460 298.764 18.244 16.249 187.790</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">PT2465.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-17T00:04:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-24.30160 -24.29390 -24.29359 -18.77178 -14.00426 -10.14645 -9.96537 -9.94844 -9.94525 -9.93444 -9.93440 -9.93376 -9.93064 -9.92847 -9.92741 -9.92740 -9.92581 -9.91457 -9.90330 -1.18058 -1.10704 -1.09933 -0.94692 -0.85120 -0.80790 -0.74219 -0.71864 -0.71630 -0.68629 -0.65415 -0.63656 -0.60463 -0.59448 -0.56699 -0.55466 -0.51838 -0.51012 -0.50708 -0.50576 -0.49782 -0.45861 -0.45426 -0.44648 -0.43569 -0.42334 -0.41306 -0.40990 -0.40231 -0.39701 -0.38362 -0.38246 -0.38044 -0.37137 -0.35957 -0.35766 -0.35651 -0.35150 -0.34360 -0.33863 -0.33618 -0.33527 -0.32593 -0.32047 -0.31751 -0.30663 -0.27122 -0.25093 -0.24361 -0.23855 -0.21609 -0.18057</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.07489 -0.05705 -0.03730 0.03535 0.03971 0.04875 0.05401 0.07499 0.08530 0.08756 0.09974 0.10268 0.10920 0.11367 0.11888 0.12410 0.12672 0.13004 0.13572 0.14101 0.14655 0.15412 0.16347 0.16366 0.17017 0.17782 0.18065 0.19046 0.19614 0.20242 0.20793 0.21329 0.21795 0.23341 0.24637 0.25031 0.25583 0.26005 0.26942 0.27545 0.28618 0.28908 0.29736 0.30341 0.31217 0.31624 0.32099 0.32960 0.33187 0.33367 0.34350 0.35603 0.36261 0.36544 0.36909 0.37764 0.38303 0.38666 0.39048 0.40323 0.40482 0.40798 0.41865 0.43276 0.43607 0.45571 0.46546 0.47293 0.50035 0.50795 0.51643 0.52480 0.53811 0.56088 0.57039 0.58771 0.60611 0.62750 0.63679 0.67659 0.68357 0.69987 0.73612 0.74882 0.76633 0.77431 0.78230 0.81763 0.83559 0.84559 0.85429 0.87173 0.88722 0.89728 0.91398 0.91687 0.93848 0.95072 0.95463 0.96894 0.97345 0.99262 0.99450 1.01931 1.03590 1.03934 1.05952 1.07479 1.08555 1.09405 1.10430 1.10843 1.12318 1.13891 1.15358 1.16823 1.17537 1.18548 1.20827 1.22552 1.24438 1.26623 1.30169 1.36034 1.38135 1.45274 1.49038 1.54538 1.77148 1.77865 1.86719 2.19998 22.27060 22.40109 22.41901 22.49076 22.53550 22.54973 22.57215 22.60701 22.61911 22.65233 22.65845 22.67688 22.70000 22.76971 31.52845 41.54926 52.90354 52.94184 53.06989</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.167007 -0.168774 -0.164996 -0.283793 -0.084128 -0.135400 -0.412422 -0.333299 -0.321779 0.446853 -0.414944 -0.481510 -0.419450 0.306029 -0.059785 -0.208455 -0.384994 0.237148 -0.574544 0.216829 0.205615 0.230331 0.229803 0.193505 0.221191 0.195269 0.192587 0.215127 0.302237 0.241441 0.237113 0.236165 0.267262 0.219948 0.220829</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">-0.167007 -0.168774 -0.164996 -0.283793 -0.084128 0.081429 0.023524 0.090009 0.094681 0.446853 -0.007230 -0.179272 -0.178009 0.306029 0.177328 0.027710 -0.117732 0.237148 -0.133767</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">1.78910758e+00 1.15966201e+00 9.14969371e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.17318490e+02 -1.59659532e+01 1.53772456e+02 3.73850177e+00 3.38106375e+00 1.11934960e+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">-11.3101 -3.2232 0.0006 0.0008 0.0009 4.1042 9.6142 15.9792 50.2269</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">-3.8576 15.3671 50.1306 58.3478 77.7566 83.1419 122.1600 133.3931 161.2591 202.4885 223.3003 239.5046 286.5796 299.6568 310.6675 322.4531 347.9773 368.5183 392.7387 402.9222 431.8346 465.8497 482.2314 503.4234 516.6890 553.6306 608.6724 613.5475 625.3222 658.0037 702.8858 717.0002 787.9466 809.1491 832.5566 860.3201 905.6858 918.3221 924.9932 936.4394 951.8850 961.7053 984.5527 986.7389 989.8219 993.1360 1006.6402 1009.9468 1016.0223 1049.7512 1055.8034 1064.8959 1088.8728 1104.4383 1128.0001 1131.3803 1161.5389 1185.1475 1186.9049 1203.3953 1230.0120 1245.6578 1271.3570 1274.1675 1283.3814 1301.3675 1308.1987 1322.3647 1346.1726 1351.4555 1364.9403 1380.3257 1393.9084 1428.4286 1436.3400 1448.2591 1453.1454 1458.0388 1467.9559 1480.6654 1603.6028 1620.5744 1659.0977 2861.6222 2862.9802 2876.2677 2942.0117 2968.3681 2988.6467 3032.2532 3043.7411 3086.2887 3089.2154 3105.4473 3123.3185 3153.1443 3173.4335 3176.9671 3197.1730</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">14.6538 5.8223 3.3614 4.1874 4.6720 2.9721 6.1053 3.4839 3.1153 3.2879 6.5010 3.0201 2.3607 5.9981 4.1518 7.9704 5.4515 3.5740 2.9643 2.5063 5.5952 3.7324 3.0874 3.2432 8.3360 2.5900 10.9220 3.2822 3.3655 2.7682 2.2778 4.6004 2.6836 1.5773 3.1439 3.1921 1.9442 2.0028 1.4819 1.4418 1.3842 2.1171 4.1555 2.1882 6.0739 1.5756 6.3786 2.1262 1.3511 2.6815 3.5304 3.2415 2.2762 1.9369 2.4970 2.0709 2.6633 1.2457 1.3028 1.2680 1.2125 1.3973 1.3075 1.2945 1.6778 1.5502 1.5383 1.2412 1.3981 1.5001 1.3608 1.4909 6.5861 1.2065 3.1199 1.0873 1.0943 1.0867 1.1013 2.6217 6.2989 6.3630 4.7489 1.0689 1.0708 1.0681 1.0830 1.0662 1.0884 1.0898 1.0894 1.0601 1.0980 1.0940 1.0891 1.0918 1.0926 1.0972 1.1143</array>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16F3NO/c1-2-6-18-7-8-19-13(10-18)11-4-3-5-12(9-11)14(15,16)17/h2-5,9,13H,1,6-8,10H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
