<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.1105"
                        y3="-2.41972"
                        z3="-0.00241"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.3988"
                        y3="3.27385"
                        z3="1.25285"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.53799"
                        y3="-0.88714"
                        z3="-2.79358"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.85959"
                        y3="-1.30696"
                        z3="1.50293"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.55714"
                        y3="-1.41268"
                        z3="-0.73464"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.86216"
                        y3="-2.65233"
                        z3="-1.16045"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.66255"
                        y3="-2.46541"
                        z3="-1.24515"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.81655"
                        y3="0.55347"
                        z3="-0.81349"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.30514"
                        y3="0.41378"
                        z3="0.50767"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.34371"
                        y3="-0.60639"
                        z3="-1.64116"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.47667"
                        y3="-0.83854"
                        z3="0.57869"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.35988"
                        y3="-2.90546"
                        z3="0.03268"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.61096"
                        y3="1.62311"
                        z3="-1.16322"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.58799"
                        y3="1.34259"
                        z3="1.48475"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.90201"
                        y3="2.58079"
                        z3="-0.16131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.40412"
                        y3="2.44386"
                        z3="1.12867"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.11266"
                        y3="-0.70157"
                        z3="0.37425"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.16027"
                        y3="-0.11666"
                        z3="1.21279"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.16399"
                        y3="0.04607"
                        z3="-0.1708"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.24771"
                        y3="1.24483"
                        z3="1.51715"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.27277"
                        y3="1.40663"
                        z3="0.12852"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.30662"
                        y3="1.97296"
                        z3="0.96662"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.1287"
                        y3="-3.46811"
                        z3="-0.45068"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.26871"
                        y3="-2.9401"
                        z3="-2.16051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.90127"
                        y3="-1.4057"
                        z3="-1.4800"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.05277"
                        y3="-3.03882"
                        z3="-2.11227"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.85418"
                        y3="-2.49387"
                        z3="0.93592"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.35075"
                        y3="-4.00753"
                        z3="0.14824"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.00434"
                        y3="1.73445"
                        z3="-2.17467"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.20025"
                        y3="1.23898"
                        z3="2.49898"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.52844"
                        y3="3.43725"
                        z3="-0.41715"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.63944"
                        y3="3.19246"
                        z3="1.88738"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.34203"
                        y3="-0.71124"
                        z3="1.6371"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.8998"
                        y3="-0.42197"
                        z3="-0.82805"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.51534"
                        y3="1.71579"
                        z3="2.1700"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.08521"
                        y3="2.00385"
                        z3="-0.28215"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C17H14FNO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">301.2508031999998</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/C17H14FNO2S/c18-12-6-8-13(9-7-12)22-11-3-10-19-16(20)14-4-1-2-5-15(14)17(19)21/h1-2,4-9H,3,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,13,14,20,21,18,19,6,12,22,17,8,9,10,11,2,5,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36SFO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s3s5s8;s4s5s9;s1s7;s8;s9;s13;s14s15;s1;s17;s17;s18;s19;s2s20s21;s6;s6;s7;s7;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;/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-3839.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=000272016.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">000272016</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">12 17 22 10 11 6 10 11 7 23 24 12 25 26 9 10 13 11 14 27 28 15 29 16 30 16 31 32 18 19 20 33 21 34 22 35 22 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8171 1.759 1.3352 1.2019 1.206 1.4836 1.4459 1.4356 1.5385 1.1137 1.1172 1.5208 1.1114 1.1104 1.4236 1.5013 1.3775 1.5032 1.3775 1.114 1.1081 1.4162 1.091 1.4162 1.0907 1.3895 1.0915 1.0915 1.3973 1.4005 1.3978 1.0969 1.3973 1.092 1.398 1.0883 1.3988 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">12 6 6 10 5 5 5 7 7 23 6 6 6 12 12 25 9 9 10 8 8 11 3 3 5 4 4 5 1 1 1 7 7 27 8 8 15 9 9 16 13 13 16 14 14 15 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">17 10 11 11 7 23 24 23 24 24 12 25 26 25 26 26 10 13 13 11 14 14 5 8 8 5 9 9 7 27 28 27 28 28 15 29 29 16 30 30 16 31 31 15 32 32 18 19 19 20 33 33 21 34 34 22 35 35 22 36 36 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">104.9608 122.7413 124.7838 112.3981 112.2434 108.4837 107.558 111.1781 110.0383 107.14 111.9021 109.8994 109.1801 110.792 110.2178 104.5896 108.8252 121.265 129.9098 108.8804 121.2236 129.8958 123.9738 131.1582 104.8637 125.061 129.925 105.014 110.3764 110.7462 106.0094 111.4829 111.8155 106.2099 117.6456 121.5053 120.8491 117.6664 121.502 120.8315 121.0982 118.8635 120.0383 121.1011 118.8674 120.0315 122.4509 116.0426 121.4517 119.7198 120.912 119.3682 119.6609 120.7485 119.5906 117.9643 120.6651 121.3686 117.9561 120.7569 121.2869 118.3797 118.3747 123.2455</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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">17 17 17 12 12 10 10 10 11 11 11 6 6 11 11 6 6 10 10 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 11 11 8 8 29 29 9 9 30 30 13 13 31 31 1 1 19 19 1 1 18 18 17 17 33 33 17 17 34 34 18 18 35 35 19 19 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">12 12 12 17 17 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">7 27 28 18 19 7 23 24 7 23 24 3 8 3 8 4 9 4 9 12 25 26 12 25 26 12 25 26 1 27 28 1 27 28 1 27 28 11 14 11 14 3 5 3 5 15 29 15 29 4 5 4 5 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 2 21 2 21 2 20 2 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-77.7571 46.1917 160.9784 -31.5303 151.127 -107.3481 129.4044 13.8294 69.2178 -54.0297 -169.6047 -2.4869 178.1995 -179.4367 1.2498 1.6853 -178.3051 178.5615 -1.4289 -94.9576 28.5753 142.7518 26.7635 150.2964 -95.5271 145.3006 -91.1665 23.01 170.7549 47.2321 -71.4976 47.7263 -75.7965 165.4738 -67.5491 168.9281 50.1984 -0.3077 179.8128 179.7851 -0.0943 -179.7826 -0.5386 0.114 179.3579 0.004 -179.9527 -179.8814 0.1619 -178.9535 1.0363 0.9121 -179.0981 0.1095 -179.8727 -179.7417 0.276 0.0657 -179.9057 -179.9773 0.0513 -0.0396 179.9127 179.9427 -0.105 -0.0489 179.9993 179.9222 -0.0296 -177.3981 2.6255 -0.1969 179.8267 177.1775 -2.8703 -0.194 179.7582 0.3818 179.8872 -179.6414 -0.136 0.3763 -179.7509 -179.5765 0.2964 179.9419 -0.1948 0.4402 -179.6965 179.6768 -0.1865 -0.1953 179.9414</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">205</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 13530 NPrTT= 69138 LenC2= 11782 LenP2D= 37203.</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= 256 RedAO= T EigKep= 6.45D-04 NBF= 256</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 205</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="102">0.00233 0.00443 0.00666 0.00800 0.00905 0.01045 0.01124 0.01200 0.01615 0.01716 0.01906 0.01983 0.02045 0.02063 0.02090 0.02107 0.02111 0.02113 0.02114 0.02116 0.02118 0.02126 0.02189 0.02201 0.02222 0.03577 0.03901 0.04287 0.04693 0.04938 0.05071 0.05332 0.06049 0.08502 0.09694 0.11548 0.12314 0.12963 0.13451 0.15597 0.15998 0.15998 0.16000 0.16000 0.16002 0.16040 0.16244 0.19357 0.21963 0.22000 0.22044 0.22329 0.22588 0.22919 0.23336 0.24087 0.24507 0.24568 0.24982 0.24997 0.25000 0.25014 0.25469 0.27894 0.28288 0.30554 0.30879 0.31072 0.31812 0.31921 0.32306 0.32451 0.32555 0.32572 0.32964 0.33888 0.34608 0.34638 0.34643 0.34706 0.34734 0.34947 0.35009 0.35362 0.37724 0.39154 0.39561 0.40732 0.41276 0.41867 0.42485 0.44007 0.45731 0.45789 0.45969 0.46262 0.47573 0.47913 0.49720 0.54512 0.89783 1.02824</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.17392994D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00166113 0.00000138 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000081 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">3.57850 3.47783 2.66781 2.37088 2.38014 2.78730 2.70997 2.68693 2.94108 2.08987 2.08616 2.91156 2.08905 2.08925 2.67576 2.82877 2.65045 2.83103 2.65032 2.07965 2.08749 2.68291 2.06808 2.68295 2.06829 2.67959 2.06953 2.06954 2.67764 2.68057 2.67069 2.06798 2.66835 2.06900 2.65474 2.06725 2.65591 2.06685 1.78350 2.13868 2.19672 1.94774 1.99202 1.89101 1.83780 1.92997 1.91828 1.89030 1.97256 1.90118 1.90137 1.92616 1.90055 1.85839 1.89061 2.12028 2.27230 1.89376 2.12044 2.26898 2.17625 2.26206 1.84484 2.18847 2.24689 1.84780 1.96616 1.91027 1.80056 1.95889 1.94025 1.87951 2.05068 2.10931 2.12320 2.05075 2.10947 2.12296 2.11224 2.08803 2.08292 2.11198 2.08832 2.08288 2.15085 2.04138 2.08995 2.09842 2.11270 2.07197 2.10363 2.09173 2.08781 2.06979 2.11545 2.09787 2.06473 2.11912 2.09925 2.07190 2.07159 2.13970 -1.21215 0.98014 2.97726 -0.56032 2.62954 -1.84985 2.27493 0.25544 1.30229 -0.85612 -2.87561 0.00031 -3.13401 3.13271 -0.00161 -0.01919 3.12915 3.13196 -0.00288 -1.65141 0.49620 2.51673 0.48584 2.63346 -1.62920 2.57196 -1.56361 0.45692 3.02994 0.86424 -1.24210 0.89624 -1.26946 2.90739 -1.13774 2.97975 0.87341 -0.00760 3.13781 3.13675 -0.00103 -3.12807 0.00576 0.01045 -3.13890 -0.00034 -3.14138 -3.13851 0.00363 -3.12801 0.00654 0.00934 -3.13931 0.00120 -3.13796 -3.13567 0.00836 0.00149 -3.14014 -3.14066 0.00089 -0.00004 3.14140 3.13909 -0.00265 -0.00132 3.14042 3.14031 -0.00114 -3.10055 0.02594 -0.00851 3.11798 3.08789 -0.06007 -0.00720 3.12803 0.01492 -3.14030 -3.11192 0.01604 0.01588 -3.13963 -3.11937 0.00831 3.13769 -0.00599 0.00959 -3.13409 3.13015 -0.00935 0.00231 -3.13719</array>
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                     </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">0.000036 0.000007 0.009051 0.001661</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">-4.869271e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">12 17 22 10 11 6 10 11 7 23 24 12 25 26 9 10 13 11 14 27 28 15 29 16 30 16 31 32 18 19 20 33 21 34 22 35 22 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8937 1.8404 1.4117 1.2546 1.2595 1.475 1.4341 1.4219 1.5564 1.1059 1.104 1.5407 1.1055 1.1056 1.4159 1.4969 1.4026 1.4981 1.4025 1.1005 1.1047 1.4197 1.0944 1.4198 1.0945 1.418 1.0951 1.0952 1.4169 1.4185 1.4133 1.0943 1.412 1.0949 1.4048 1.0939 1.4054 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">12 6 6 10 5 5 5 7 7 23 6 6 6 12 12 25 9 9 10 8 8 11 3 3 5 4 4 5 1 1 1 7 7 27 8 8 15 9 9 16 13 13 16 14 14 15 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">17 10 11 11 7 23 24 23 24 24 12 25 26 25 26 26 10 13 13 11 14 14 5 8 8 5 9 9 7 27 28 27 28 28 15 29 29 16 30 30 16 31 31 15 32 32 18 19 19 20 33 33 21 34 34 22 35 35 22 36 36 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">102.1868 122.5376 125.8626 111.5975 114.1344 108.3467 105.2979 110.579 109.9092 108.3064 113.0191 108.9299 108.9408 110.3608 108.8937 106.4781 108.3238 121.4829 130.1931 108.5042 121.4923 130.003 124.6901 129.6067 105.7016 125.3903 128.7374 105.871 112.6526 109.4503 103.1647 112.2359 111.1683 107.6881 117.4954 120.8543 121.6503 117.4994 120.8638 121.6367 121.0222 119.6355 119.3423 121.0078 119.652 119.3402 123.2348 116.9624 119.7455 120.2306 121.0488 118.7152 120.529 119.8474 119.6226 118.59 121.2062 120.1992 118.3004 121.4167 120.2781 118.7109 118.6935 122.5955</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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">17 17 17 12 12 10 10 10 11 11 11 6 6 11 11 6 6 10 10 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 11 11 8 8 29 29 9 9 30 30 13 13 31 31 1 1 19 19 1 1 18 18 17 17 33 33 17 17 34 34 18 18 35 35 19 19 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">12 12 12 17 17 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">7 27 28 18 19 7 23 24 7 23 24 3 8 3 8 4 9 4 9 12 25 26 12 25 26 12 25 26 1 27 28 1 27 28 1 27 28 11 14 11 14 3 5 3 5 15 29 15 29 4 5 4 5 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 2 21 2 21 2 20 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-69.4508 56.1582 170.5843 -32.1042 150.6614 -105.9885 130.3438 14.6359 74.6155 -49.0522 -164.7601 0.0177 -179.5657 179.4912 -0.0921 -1.0994 179.2872 179.4483 -0.1652 -94.6189 28.4303 144.1982 27.8368 150.886 -93.3461 147.3626 -89.5882 26.1797 173.6029 49.5174 -71.167 51.3509 -72.7346 166.581 -65.1876 170.7269 50.0425 -0.4353 179.7835 179.7224 -0.0588 -179.2252 0.3301 0.5987 -179.846 -0.0196 -179.9878 -179.8236 0.2082 -179.2216 0.3744 0.5349 -179.8692 0.0687 -179.7917 -179.6604 0.4792 0.0854 -179.9167 -179.9468 0.0512 -0.0025 179.9891 179.8567 -0.1517 -0.0758 179.9325 179.9262 -0.0654 -177.6487 1.4862 -0.4878 178.647 176.923 -3.4416 -0.4128 179.2227 0.8549 -179.926 -178.2999 0.9191 0.9098 -179.8875 -178.7265 0.4762 179.7766 -0.3432 0.5495 -179.5703 179.3445 -0.5357 0.1324</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="-3.110504"
                                 y3="-2.419724"
                                 z3="-0.002408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.398796"
                                 y3="3.273845"
                                 z3="1.252848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.537994"
                                 y3="-0.887142"
                                 z3="-2.793578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.859589"
                                 y3="-1.306955"
                                 z3="1.502931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.557143"
                                 y3="-1.412684"
                                 z3="-0.734638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.862164"
                                 y3="-2.652327"
                                 z3="-1.160448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.662545"
                                 y3="-2.46541"
                                 z3="-1.245148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.816552"
                                 y3="0.553473"
                                 z3="-0.813494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.30514"
                                 y3="0.413779"
                                 z3="0.507665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.343708"
                                 y3="-0.606387"
                                 z3="-1.641155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.47667"
                                 y3="-0.838544"
                                 z3="0.578694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.359875"
                                 y3="-2.905463"
                                 z3="0.032678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.610955"
                                 y3="1.623111"
                                 z3="-1.163216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.587985"
                                 y3="1.34259"
                                 z3="1.484751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.902013"
                                 y3="2.580786"
                                 z3="-0.161307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.404116"
                                 y3="2.443863"
                                 z3="1.128669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.112657"
                                 y3="-0.701566"
                                 z3="0.374245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.160268"
                                 y3="-0.116659"
                                 z3="1.21279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.163994"
                                 y3="0.046066"
                                 z3="-0.1708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.247714"
                                 y3="1.244828"
                                 z3="1.517147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.272774"
                                 y3="1.406626"
                                 z3="0.128519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.306623"
                                 y3="1.97296"
                                 z3="0.966622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.128697"
                                 y3="-3.468112"
                                 z3="-0.450684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.268713"
                                 y3="-2.940097"
                                 z3="-2.160514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.901271"
                                 y3="-1.405702"
                                 z3="-1.479999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.052769"
                                 y3="-3.038824"
                                 z3="-2.112271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.854181"
                                 y3="-2.493872"
                                 z3="0.935924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.35075"
                                 y3="-4.007531"
                                 z3="0.148235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.004342"
                                 y3="1.73445"
                                 z3="-2.174673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.200247"
                                 y3="1.238975"
                                 z3="2.498979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.528438"
                                 y3="3.437251"
                                 z3="-0.417154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.639435"
                                 y3="3.192463"
                                 z3="1.887378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.342026"
                                 y3="-0.711235"
                                 z3="1.637102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.899803"
                                 y3="-0.421972"
                                 z3="-0.828046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.515341"
                                 y3="1.715794"
                                 z3="2.170003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.08521"
                                 y3="2.003846"
                                 z3="-0.282146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H14FNO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">301.2508031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14FNO2S/c18-12-6-8-13(9-7-12)22-11-3-10-19-16(20)14-4-1-2-5-15(14)17(19)21/h1-2,4-9H,3,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,13,14,20,21,18,19,6,12,22,17,8,9,10,11,2,5,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36SFO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s3s5s8;s4s5s9;s1s7;s8;s9;s13;s14s15;s1;s17;s17;s18;s19;s2s20s21;s6;s6;s7;s7;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.837423 0.000000 6.484209 8.302581 0.000000 4.389298 6.259402 4.631768 0.000000 4.830861 7.104575 2.340405 2.346162 0.000000 4.144545 7.687606 2.931109 2.983893 1.483585 0.000000 2.745723 6.831259 3.889989 3.348260 2.509157 1.538457 0.000000 6.680401 7.092302 2.464488 3.557629 2.336258 3.770565 4.626456 0.000000 6.133361 6.424186 3.555956 2.457864 2.332120 3.777008 4.491017 1.423558 0.000000 5.976798 7.510513 1.201936 3.546644 1.445881 2.571366 3.556732 1.501293 2.379003 0.000000 4.886714 6.413766 3.535674 1.205990 1.435602 2.586898 3.247974 2.381424 1.503237 2.394448 0.000000 1.817106 6.620412 5.220606 3.105301 3.365436 2.534775 1.520774 5.488423 4.967425 4.669475 3.551940 0.000000 7.929061 7.595979 3.179732 4.823240 3.690240 5.082837 5.914856 1.377500 2.441205 2.608640 3.694478 6.829883 0.000000 6.988521 6.294845 4.824759 3.163506 3.685086 5.092632 5.702557 2.440672 1.377457 3.691811 2.610231 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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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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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9063 5.4932 -7.3995 9.8022 10.8646 2.1127</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.2883 29.0857 20.0393 87.9662 83.5913 -23.1302 16.8933 41.5704 -18.3934 4.4445</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6074.9181 -2812.9223 -1274.9841 -288.1178 498.4205 -219.3358 -303.3464 463.0603 -313.3080 -1506.9565 -1306.6645 -666.3931 -170.6991 171.4095 -49.0653</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.207139"
                                 y3="-2.594291"
                                 z3="0.200498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.63076"
                                 y3="3.395788"
                                 z3="0.921256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="2.330746"
                                 y3="-0.652499"
                                 z3="-2.881905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.157021"
                                 y3="-1.461127"
                                 z3="1.610321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="1.565422"
                                 y3="-1.349678"
                                 z3="-0.735568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.847591"
                                 y3="-2.556455"
                                 z3="-1.18719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.702349"
                                 y3="-2.415582"
                                 z3="-1.178382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.852526"
                                 y3="0.599532"
                                 z3="-0.791552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.506979"
                                 y3="0.344964"
                                 z3="0.557783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.26098"
                                 y3="-0.481877"
                                 z3="-1.640907">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.675766"
                                 y3="-0.900354"
                                 z3="0.608913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.348052"
                                 y3="-2.944604"
                                 z3="0.116633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.628601"
                                 y3="1.710888"
                                 z3="-1.151777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.926438"
                                 y3="1.192097"
                                 z3="1.593828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.057282"
                                 y3="2.576098"
                                 z3="-0.110965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.712406"
                                 y3="2.320414"
                                 z3="1.240461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.248949"
                                 y3="-0.766467"
                                 z3="0.411052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.248475"
                                 y3="-0.041576"
                                 z3="1.104823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.379588"
                                 y3="-0.08497"
                                 z3="-0.107935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.369283"
                                 y3="1.356638"
                                 z3="1.271371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.520451"
                                 y3="1.308858"
                                 z3="0.068766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.505168"
                                 y3="1.999845"
                                 z3="0.752154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.164228"
                                 y3="-3.406846"
                                 z3="-0.555034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.202683"
                                 y3="-2.738462"
                                 z3="-2.216505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.96682"
                                 y3="-1.353547"
                                 z3="-1.334012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.118123"
                                 y3="-2.971626"
                                 z3="-2.038767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.85907"
                                 y3="-2.546451"
                                 z3="1.01856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.297273"
                                 y3="-4.046972"
                                 z3="0.166214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.889494"
                                 y3="1.897907"
                                 z3="-2.198021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.656191"
                                 y3="0.983647"
                                 z3="2.633744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.663827"
                                 y3="3.455247"
                                 z3="-0.352927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.058835"
                                 y3="3.005465"
                                 z3="2.021523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.378444"
                                 y3="-0.548839"
                                 z3="1.532945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.147352"
                                 y3="-0.641408"
                                 z3="-0.655336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.605902"
                                 y3="1.932154"
                                 z3="1.803101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.387016"
                                 y3="1.848589"
                                 z3="-0.32366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H14FNO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">301.2508031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14FNO2S/c18-12-6-8-13(9-7-12)22-11-3-10-19-16(20)14-4-1-2-5-15(14)17(19)21/h1-2,4-9H,3,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,13,14,20,21,18,19,6,12,22,17,8,9,10,11,2,5,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36SFO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s3s5s8;s4s5s9;s1s7;s8;s9;s13;s14s15;s1;s17;s17;s18;s19;s2s20s21;s6;s6;s7;s7;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.048140 0.000000 6.628720 8.148142 0.000000 4.724146 6.854727 4.712918 0.000000 5.020221 7.229441 2.382969 2.383780 0.000000 4.285784 7.741471 2.949043 3.020191 1.474975 0.000000 2.864824 6.837843 3.900015 3.484983 2.544606 1.556354 0.000000 6.921287 7.265381 2.491869 3.590271 2.336492 3.759860 4.677360 0.000000 6.435683 6.863781 3.585727 2.488411 2.330472 3.770508 4.575443 1.415949 0.000000 6.144379 7.504237 1.254613 3.570454 1.434057 2.550961 3.568539 1.496922 2.361868 0.000000 5.184494 6.834736 3.560370 1.259516 1.421864 2.579637 3.338528 2.365529 1.498114 2.362051 0.000000 1.893662 6.786659 5.270534 3.272185 3.429047 2.582917 1.540733 5.570507 5.086957 4.709467 3.683038 0.000000 8.190882 7.735287 3.203649 4.878480 3.714431 5.093671 5.982106 1.402557 2.458938 2.630181 3.705695 6.931777 0.000000 7.341585 6.950213 4.877455 3.189154 3.706625 5.109531 5.819673 2.458991 1.402487 3.702504 2.629180 6.129083 2.881062 0.000000 8.921980 7.800215 4.591609 5.260562 4.691611 6.148453 6.979279 2.412767 2.797967 3.862465 4.274992 7.729655 1.419734 2.469936 0.000000 8.550787 7.428352 5.266982 4.578956 4.688690 6.155039 6.911623 2.798197 2.412780 4.273378 3.862655 7.388615 2.470091 1.419758 1.417980 0.000000 1.840387 4.210755 6.479935 4.618807 4.983276 4.747639 3.425063 6.367120 5.864087 5.886497 4.930506 2.905921 7.475320 6.585616 8.051475 7.660106 0.000000 2.872837 3.709431 6.102171 3.723985 4.432153 4.600388 3.638604 5.479733 4.802397 5.297933 4.047603 3.196068 6.534783 5.342360 6.934906 6.413229 1.416945 0.000000 2.786837 3.706164 7.283240 5.958209 6.110365 5.881873 4.483269 7.296531 6.932015 6.826763 6.151913 4.173506 8.273198 7.609528 8.846585 8.548943 1.418496 2.452408 0.000000 4.178350 2.423229 6.586092 4.526534 5.180140 5.630727 4.796832 5.665347 5.030967 5.770688 4.679239 4.569137 6.478560 5.308080 6.685706 6.157659 2.453881 1.413271 2.832321 0.000000 4.120281 2.423545 7.713124 6.502531 6.689740 6.733049 5.477658 7.456815 7.110064 7.219247 6.600415 5.306444 8.249752 7.602343 8.672699 8.377115 2.457814 2.838831 1.412028 2.464968 0.000000 4.636726 1.411746 7.368799 5.869479 6.256477 6.592984 5.574833 6.690604 6.238776 6.718196 5.939170 5.431814 7.389121 6.536546 7.633327 7.241173 2.799014 2.423025 2.418846 1.404826 1.405447 0.000000 4.509980 8.452643 3.789659 2.911123 2.103685 1.105914 2.203469 4.354005 4.137321 3.307178 2.810506 2.641279 5.711430 5.373385 6.660523 6.520623 5.232691 5.072151 6.478322 6.205822 7.412325 7.262528 0.000000 5.030827 8.416457 2.463032 4.034634 2.062395 1.103951 2.193422 3.986813 4.348032 2.558023 3.403739 3.462987 5.178363 5.739274 6.389568 6.621296 5.532618 5.496809 6.530609 6.457094 7.372756 7.309470 1.791285 0.000000 2.985498 5.893979 3.709634 3.631993 2.601999 2.181887 1.105480 4.323909 4.304777 3.357482 3.311133 2.186589 5.526469 5.496363 6.494578 6.482365 2.932239 3.051528 3.841815 4.012483 4.656660 4.694735 3.060100 2.720943 0.000000 3.085559 7.457817 4.240746 4.557821 3.395652 2.182105 1.105583 5.484047 5.557266 4.216098 4.371063 2.167798 6.726372 6.847686 7.828057 7.879914 3.924890 4.443540 4.764247 5.590731 5.860040 6.180837 2.756811 2.339252 1.771370 0.000000 2.486954 6.557586 5.382899 2.364896 3.222947 2.788929 2.206410 5.191306 4.461264 4.590201 3.050055 1.100501 6.555492 5.351424 7.189356 6.680868 3.041206 2.865709 4.440938 4.192703 5.401040 5.267031 2.703741 3.841008 2.639929 3.097601 0.000000 2.399801 7.836449 5.828893 3.846505 4.035298 2.941732 2.196202 6.303027 5.823639 5.351332 4.351569 1.104651 7.691182 6.879365 8.521334 8.172790 3.825010 4.222437 5.027255 5.618681 6.251663 6.463910 2.643662 3.693146 3.100713 2.459757 1.780472 0.000000 8.734697 8.278149 3.066262 5.766540 4.252868 5.487831 6.382075 2.176978 3.452164 2.936972 4.539794 7.499294 1.094381 3.975395 2.200886 3.468867 8.053789 7.234987 8.756597 7.176485 8.729976 7.962095 6.186023 5.358658 5.907812 6.986697 7.255864 8.236125 0.000000 7.287040 6.948150 5.762402 3.044967 4.241044 5.513881 6.112844 3.452354 2.177107 4.536143 2.934388 6.148248 3.975504 1.094491 3.468773 2.200858 6.547819 5.238743 7.626331 5.220208 7.628176 6.521915 5.627672 6.284242 5.859332 7.191800 5.237124 6.857530 5.069800 0.000000 9.942600 8.392095 5.358412 6.350020 5.730081 7.169394 7.996491 3.410031 3.892973 4.788895 5.368883 8.793251 2.180056 3.454015 1.095146 2.175300 9.001031 7.882431 9.714758 7.517123 9.441175 8.370895 7.705606 7.335835 7.469351 8.807820 8.270655 9.596224 2.535601 4.365731 0.000000 9.352421 7.777713 6.356933 5.342289 5.725901 7.179337 7.892783 3.893211 3.410141 5.367237 4.788519 8.262345 3.454108 2.180264 2.175285 1.095156 8.380024 7.064486 9.235387 6.678478 8.960798 7.735419 7.492338 7.688380 7.451028 8.888896 7.484350 9.048035 4.365767 2.535740 2.491251 0.000000 3.050150 4.583358 5.767125 2.695708 3.801821 4.047825 3.360525 4.962172 4.104429 4.829413 3.210233 2.783263 6.114294 4.643982 6.481881 5.851061 2.191984 1.094330 3.451743 2.163567 3.932819 3.410041 4.358101 5.051242 3.006066 4.323747 2.127156 3.756525 6.903466 4.454048 7.489876 6.514276 0.000000 2.882817 4.591802 7.802543 6.749093 6.750512 6.315822 4.814491 8.096699 7.812386 7.475305 6.944084 4.509471 9.099291 8.579427 9.765959 9.532143 2.180999 3.444044 1.094866 3.927092 2.172755 3.413797 6.891571 6.867156 4.294717 4.855768 4.982016 5.205374 9.512759 8.622884 10.636412 10.257638 4.359107 0.000000 5.061719 2.649515 6.642809 4.380098 5.222313 5.925291 5.348688 5.327822 4.581024 5.713275 4.496501 5.166568 6.015004 4.597128 6.012483 5.362062 3.452529 2.190001 3.926091 1.093941 3.448336 2.171701 6.460599 6.772004 4.587563 6.248595 4.607728 6.206819 6.797759 4.444667 6.802776 5.769657 2.506002 5.020857 0.000000 4.976524 2.651052 8.506698 7.584123 7.663875 7.682475 6.392168 8.346803 8.084120 8.102966 7.636050 6.283453 9.054617 8.556943 9.474665 9.244922 3.456827 3.932394 2.190913 3.448602 1.093729 2.172926 8.401901 8.249124 5.550912 6.663296 6.451374 7.191914 9.464106 8.613219 10.178490 9.801140 5.026261 2.523397 4.339001 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3332041 0.1671307 0.1300809</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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 13530 NPrTT= 69138 LenC2= 11656 LenP2D= 36657.</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= 256 RedAO= T EigKep= 6.79D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36.</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">-1357.64625748929</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.76105252702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114795037730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.87857237382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117519846801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.21658536058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.661987013232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.97854767461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.761962314024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03352666538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054978990767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03513521935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001608553971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03517484000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039620656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03518833915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013499144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03519163030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003291150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03540579418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214163880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03540621393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000419753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03540605526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000158673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03540635480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000299543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03540637146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03540637248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03540637260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03540637262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03540637261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1358.03540637</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.353464209829e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.875000883437e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.319805631202e+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=549795326.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218302 IEndB=      218302 NGot=   939524096 MDV=   398215939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215939 LenY=   398149962</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=  32896 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">1.33266932e+00 3.81359389e-01 7.09942521e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">16 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030404637 -0.034234328 -0.004924647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004297497 0.059737465 0.013056703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014693948 -0.014332056 -0.075337682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035383578 -0.026975151 0.062178851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000555115 -0.001157763 0.000555592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011724824 0.000131610 -0.004268038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125636 0.000490558 -0.011993048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011841454 -0.014659874 0.006760585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003398076 -0.012948685 -0.016335596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016160578 0.010090588 0.076435492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041328373 0.024863580 -0.066331881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015682279 -0.004270842 0.013478205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009164662 0.010678682 -0.007420578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000866428 0.008357737 0.013184412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008390806 0.005833777 -0.014520228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003878389 0.002504573 0.017221774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003112392 0.004654708 -0.000305447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010576869 -0.001397817 0.006790786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008109608 0.003697854 -0.004440871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002203223 -0.000582066 0.000872759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003261011 -0.000117540 -0.000827372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002798844 -0.036324700 -0.007874629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001668611 0.003481553 -0.002234329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249567 0.005668644 0.007656608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002417529 -0.002431272 0.002518174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182879 -0.000669267 0.003385615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003803235 -0.004133512 -0.007499522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001238980 0.002313488 -0.001895601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000540473 -0.000378078 -0.002488652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001213765 -0.000849789 0.002377089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001378765 0.002308867 0.000273688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001034996 0.002204238 0.001152487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002716164 0.002641283 0.000405022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000199528 -0.001881773 -0.001340324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001383901 0.003808572 0.001944727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001470638 0.003876739 -0.000210125</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076435492</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018130616</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">-1358.05840638263</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05843534972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028967089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05843504176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000307956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05843551528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000473518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05843556536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05843558876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05843558917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05843558918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05843558921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1358.05843559</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.352326222688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.796898729820e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.281375679845e+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=549795326.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218302 IEndB=      218302 NGot=   939524096 MDV=   398215939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215939 LenY=   398149962</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=  32896 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="256">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256</array>
                     <array dataType="xsd:string" dictRef="x:label" size="256">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="256">-88.087011 -24.270826 -18.781654 -18.781565 -14.068174 -10.039129 -10.037876 -9.989296 -9.955201 -9.950911 -9.950612 -9.946424 -9.946130 -9.944726 -9.944413 -9.944387 -9.929951 -9.921935 -9.921823 -9.921610 -9.920767 -9.914880 -7.688119 -5.711569 -5.706339 -5.697219 -1.098243 -0.997728 -0.980342 -0.897265 -0.819171 -0.797125 -0.757316 -0.734983 -0.718217 -0.702515 -0.694292 -0.666682 -0.629106 -0.623556 -0.586480 -0.571777 -0.569956 -0.556867 -0.530835 -0.524187 -0.485237 -0.481636 -0.468762 -0.447145 -0.441991 -0.438507 -0.431441 -0.421700 -0.420971 -0.414167 -0.400244 -0.395841 -0.392943 -0.389364 -0.387372 -0.385025 -0.378595 -0.367130 -0.355463 -0.350257 -0.345038 -0.342418 -0.335927 -0.329637 -0.321655 -0.311745 -0.304736 -0.283875 -0.267196 -0.264719 -0.256143 -0.247859 -0.244584 -0.241561 -0.235445 -0.186912 -0.133168 -0.087203 -0.053353 -0.042819 -0.031265 0.002516 0.010213 0.023935 0.048909 0.072460 0.078785 0.085798 0.089036 0.092025 0.093686 0.101885 0.106400 0.111992 0.115814 0.120960 0.125917 0.134705 0.138487 0.144870 0.153408 0.155040 0.168826 0.177235 0.180368 0.185245 0.194033 0.199240 0.209837 0.215969 0.226047 0.233200 0.240889 0.249749 0.251237 0.252506 0.255255 0.260700 0.273458 0.277192 0.285200 0.294418 0.295787 0.301268 0.308334 0.314899 0.318049 0.324864 0.330928 0.334413 0.337293 0.341485 0.346188 0.350457 0.354288 0.354777 0.364275 0.368409 0.375799 0.380629 0.386572 0.394849 0.398176 0.399366 0.404078 0.410820 0.417700 0.423791 0.427252 0.433707 0.436161 0.441499 0.449238 0.451447 0.465050 0.488382 0.493957 0.503461 0.504442 0.514662 0.525252 0.533280 0.548185 0.558079 0.589017 0.590547 0.595184 0.603470 0.620429 0.634771 0.642726 0.651474 0.662216 0.662584 0.676084 0.705256 0.722760 0.742767 0.759203 0.766888 0.780633 0.790630 0.803748 0.818162 0.854641 0.871998 0.885616 0.892355 0.898823 0.909208 0.910562 0.921530 0.925487 0.957604 0.959880 0.962027 0.980654 0.986521 0.999865 1.008004 1.020228 1.037053 1.069592 1.085200 1.096407 1.107155 1.115256 1.126365 1.155504 1.174819 1.178378 1.194894 1.218152 1.253701 1.267674 1.310001 1.314101 1.373351 1.431779 1.455638 1.482570 1.668178 1.745986 1.927967 5.145218 5.159961 5.249782 7.475358 22.233856 22.257625 22.457296 22.489619 22.494257 22.533411 22.550058 22.551699 22.559793 22.586704 22.616223 22.644727 22.654957 22.662957 22.667860 22.760066 22.764315 31.479841 41.521827 41.552945 52.991679 191.731339</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="256">121.096093 37.168044 29.116824 29.116991 22.044415 15.955681 15.955717 15.957781 15.958428 15.951301 15.950911 15.954688 15.954863 15.956234 15.956185 15.956224 15.957087 15.954490 15.955127 15.955321 15.954996 15.957725 18.392692 17.452433 17.460719 17.473021 3.673279 2.391961 2.661711 2.179597 1.546771 1.565711 1.488023 1.731947 1.669780 1.726482 1.619940 1.737513 1.961920 1.861122 1.673486 1.539764 1.548685 1.522802 1.649859 1.265500 1.657017 1.799607 1.278943 1.494775 1.436067 1.500805 1.559029 1.378310 1.383656 1.418770 1.454622 1.853993 1.419430 1.971566 1.685187 1.812768 1.430766 1.690674 1.501574 1.258053 1.949589 1.494755 1.608926 1.389611 1.507799 1.332534 2.320457 1.892133 1.644174 1.252271 2.225580 1.812812 1.750086 1.146424 2.409745 1.860762 1.928320 1.549061 1.382201 1.690177 1.725102 2.163355 1.994452 2.256573 2.446470 1.679040 1.439922 1.510015 1.660580 1.564764 1.630312 1.358140 1.278803 1.213937 1.307278 1.397806 1.366467 1.435824 1.296501 1.386364 1.458050 1.596033 1.555953 1.545663 1.691443 1.414547 1.394601 1.156551 1.876951 1.532390 1.269394 1.383938 1.675811 1.218960 1.759698 1.378513 1.552846 1.784767 1.467028 1.372365 1.427954 1.444211 1.444465 1.329438 1.517033 1.843110 1.747812 1.818259 1.424741 1.930097 1.782215 1.826235 1.758256 1.756130 1.829923 1.715134 1.825790 1.713798 1.578069 1.794632 1.951487 2.179572 1.989082 1.968862 2.442992 1.873945 2.086074 2.208284 2.024826 1.924803 1.913173 1.867544 2.131610 1.843580 2.014335 1.887305 2.014368 2.462445 2.103520 2.163474 2.442471 2.284844 1.969205 1.848000 2.409066 3.095055 3.213661 2.680287 2.603717 2.512601 2.367106 2.561756 2.338156 2.037680 2.083747 2.262502 2.762165 2.510145 2.474594 2.554364 2.531541 2.591515 2.500667 2.763428 2.778928 2.808047 2.920975 3.348682 2.884137 2.812787 2.936737 2.782970 2.783389 3.009772 3.077292 2.930351 2.931539 3.041309 3.041853 3.109778 2.968574 2.905104 2.831934 3.097657 3.022871 2.863980 2.740668 2.707648 2.733980 2.783056 2.666082 2.898555 2.893542 2.792456 2.805407 2.822847 2.850024 2.822097 2.867251 3.381186 3.388443 5.172301 5.216998 6.424403 13.841776 13.883576 13.877224 29.778627 57.411020 57.406457 57.406180 57.412226 57.405076 57.410563 57.403684 57.401326 57.403441 57.397629 57.394059 57.378993 57.397701 57.393696 57.394061 57.386666 57.382922 80.074770 105.842946 105.841152 135.435033 495.282660</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.352326222688D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4417.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T04:23:19.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.258623 -0.176490 -0.157316 -0.202256 -0.256520 -0.363827 -0.329125 0.177657 0.185201 0.089874 0.137480 -0.777339 -0.362618 -0.368389 -0.212318 -0.212141 -0.216792 -0.114579 -0.226355 -0.424989 -0.382264 0.329126 0.229597 0.244664 0.247469 0.238724 0.305957 0.271602 0.270818 0.268311 0.242753 0.242580 0.274405 0.254752 0.255788 0.257939</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="256">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="256">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="256">0.74105 1.22734 0.97802 1.00756 1.07665 0.85650 1.79300 1.79092 1.81132 0.21191 0.21203 0.20912 0.62817 0.60454 0.86174 0.46507 0.37424 0.94381 1.13098 0.86133 1.02533 0.91687 1.41714 1.10005 1.39926 0.50220 0.35142 0.50564 1.13255 0.85912 0.97980 0.85533 1.09683 1.22127 1.04797 0.38296 0.40743 0.21217 1.13253 0.85913 0.97512 0.86488 1.06095 1.17292 1.13738 0.35484 0.37103 0.29837 1.15926 0.83094 0.82800 0.71321 1.08267 1.01617 0.97041 0.35145 0.21313 0.06355 1.17430 0.81425 0.73255 0.65173 0.87018 0.80813 0.96193 0.07058 0.09728 0.16822 1.17431 0.81423 0.72725 0.60339 0.83720 0.93663 0.88317 0.04259 0.19768 0.10338 1.17431 0.81378 0.75099 0.49155 0.83407 0.88211 0.90780 0.13174 0.02640 -0.19796 1.17431 0.81378 0.75088 0.49556 0.82350 0.86856 0.93192 0.13501 0.03795 -0.21621 1.17455 0.81388 0.79348 0.23205 0.77378 0.84361 0.86688 0.16715 0.17613 0.06974 1.17454 0.81388 0.79248 0.23619 0.79137 0.86030 0.83580 0.13602 0.14057 0.10786 1.17435 0.81417 0.71703 0.81039 0.78117 0.93061 0.92323 0.13711 0.25998 0.18824 1.17439 0.81402 0.75586 0.56143 0.79193 0.86000 0.95575 0.16618 0.09543 0.17584 1.17439 0.81402 0.75541 0.56044 0.79394 0.86135 0.95320 0.17287 0.10156 0.16922 1.17444 0.81415 0.75982 0.52545 0.80298 0.88352 0.90754 0.21193 0.16707 -0.03809 1.17444 0.81415 0.75980 0.52501 0.79416 0.87244 0.92738 0.17025 0.11682 0.05399 1.17443 0.81404 0.74163 0.64355 0.90139 0.83716 0.83009 0.03978 0.00150 0.20289 1.17437 0.81408 0.75283 0.52702 0.90582 0.90638 0.80366 0.13175 -0.05948 0.18039 1.17439 0.81411 0.75411 0.52885 0.89167 0.90649 0.81162 0.12434 0.00527 0.20883 1.17435 0.81414 0.75091 0.54156 0.88805 0.91946 0.82156 0.15111 0.09684 0.22844 1.17436 0.81416 0.75218 0.53400 0.89665 0.91616 0.81536 0.16370 0.07401 0.21290 1.17453 0.81402 0.78099 0.32029 0.93824 0.67509 0.87200 -0.03276 0.01777 0.12188 0.51076 0.25741 0.50788 0.24583 0.50944 0.24260 0.51133 0.25410 0.50765 0.18938 0.50966 0.22809 0.51054 0.21807 0.51072 0.21829 0.51389 0.24481 0.51393 0.24488 0.51310 0.22323 0.51333 0.23470 0.50968 0.23415 0.50943 0.23363</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.207018 -0.210229 -0.195409 -0.227145 -0.228791 -0.349142 -0.319823 0.185224 0.184732 0.088762 0.110973 -0.736282 -0.350833 -0.356399 -0.208803 -0.208442 -0.186460 -0.136813 -0.219677 -0.386422 -0.353468 0.317936 0.231829 0.246285 0.247965 0.234568 0.302968 0.262251 0.271388 0.270990 0.241294 0.241193 0.263675 0.251973 0.256169 0.256943</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">1.37494063e+00 2.92217901e-01 5.12803320e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4948 0.7427 0.1303</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5752</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.9289 -129.5647 -142.7051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.5132 11.1366 4.3927</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4707 3.8348 -9.3056 12.5132 11.1366 4.3927</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">84.4276 28.8719 19.7549 99.1559 80.2910 -22.7330 21.7069 44.7060 -24.3909 7.4704</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6530.0741 -2896.7420 -1275.8071 -262.0478 475.4656 -224.3793 -221.6848 415.6208 -226.9889 -1625.2602 -1387.6440 -671.4919 -114.9942 145.0494 -65.7097</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">-1358.0584356</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.616E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.065E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0673461,2.8511094,-6.9184555,9.3032252,8.2798248,3.2658951</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14F1N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3749406 0.2922179 0.0512803</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.20713864"
                        y3="-2.59429128"
                        z3="0.20049824">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001301 0.000002574 0.000006516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000916 -0.000040717 0.000005378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000785 -0.000001456 0.000005859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006225 -0.000001706 -0.000012338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001676 -0.000012666 -0.000016900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007447 0.000014759 0.000015481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004340 -0.000007178 -0.000024431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001741 0.000002652 0.000007114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004797 0.000007578 0.000005266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009545 0.000024167 -0.000002823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003240 0.000004431 0.000004880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000025993 -0.000014657 0.000005131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004269 -0.000003464 -0.000000758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004216 -0.000008113 -0.000002761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007763 0.000001493 0.000019930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002227 0.000004469 -0.000014248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000032651 -0.000005736 -0.000028023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002782 0.000031423 0.000010537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011919 -0.000004712 0.000013266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003668 -0.000024961 0.000003290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000015902 -0.000003995 0.000007139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014803 0.000024518 -0.000000417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000835 -0.000001341 -0.000002643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002161 0.000000159 -0.000010293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002036 0.000004402 -0.000002288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002831 0.000009564 -0.000005004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001136 -0.000001608 -0.000002974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002558 0.000012565 -0.000002503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001656 0.000009069 0.000007534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001775 0.000003300 -0.000002066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003991 0.000002088 0.000001495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004709 -0.000002644 0.000005420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001472 -0.000007579 0.000001796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003188 -0.000002824 0.000000651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003047 -0.000005284 0.000001761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000878 -0.000008571 0.000002025</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.63076033"
                        y3="3.39578812"
                        z3="0.92125557"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.33074596"
                        y3="-0.65249891"
                        z3="-2.88190491"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.15702131"
                        y3="-1.4611269"
                        z3="1.61032074"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.56542171"
                        y3="-1.349678"
                        z3="-0.73556843"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.84759115"
                        y3="-2.55645465"
                        z3="-1.18718985"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.70234936"
                        y3="-2.41558245"
                        z3="-1.17838214"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.85252605"
                        y3="0.59953234"
                        z3="-0.79155248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.50697924"
                        y3="0.34496416"
                        z3="0.5577826"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.26098024"
                        y3="-0.48187705"
                        z3="-1.64090714"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.67576563"
                        y3="-0.90035361"
                        z3="0.60891252"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3480517"
                        y3="-2.94460363"
                        z3="0.11663282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.62860052"
                        y3="1.71088812"
                        z3="-1.15177678"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.92643835"
                        y3="1.19209679"
                        z3="1.59382784"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05728161"
                        y3="2.57609789"
                        z3="-0.11096478"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.71240602"
                        y3="2.3204141"
                        z3="1.24046133"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.24894926"
                        y3="-0.76646689"
                        z3="0.41105245"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.24847542"
                        y3="-0.04157593"
                        z3="1.10482295"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.37958847"
                        y3="-0.08497034"
                        z3="-0.10793454"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.36928307"
                        y3="1.35663761"
                        z3="1.27137077"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.5204515"
                        y3="1.30885762"
                        z3="0.0687657"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.5051682"
                        y3="1.99984478"
                        z3="0.75215367"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.16422812"
                        y3="-3.40684593"
                        z3="-0.5550343"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.20268327"
                        y3="-2.73846238"
                        z3="-2.21650524"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.96681997"
                        y3="-1.35354687"
                        z3="-1.33401222"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.11812324"
                        y3="-2.9716257"
                        z3="-2.03876714"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.85906957"
                        y3="-2.54645072"
                        z3="1.01856013"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.29727269"
                        y3="-4.04697247"
                        z3="0.1662137"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.88949374"
                        y3="1.89790708"
                        z3="-2.19802148"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.65619051"
                        y3="0.98364714"
                        z3="2.63374417"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.66382675"
                        y3="3.45524699"
                        z3="-0.35292655"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.05883488"
                        y3="3.00546543"
                        z3="2.02152317"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.37844371"
                        y3="-0.54883873"
                        z3="1.53294477"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.14735193"
                        y3="-0.64140833"
                        z3="-0.65533571"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.60590152"
                        y3="1.93215377"
                        z3="1.80310135"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.38701646"
                        y3="1.84858883"
                        z3="-0.32365978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">301.2508031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14FNO2S/c18-12-6-8-13(9-7-12)22-11-3-10-19-16(20)14-4-1-2-5-15(14)17(19)21/h1-2,4-9H,3,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,13,14,20,21,18,19,6,12,22,17,8,9,10,11,2,5,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36SFO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s3s5s8;s4s5s9;s1s7;s8;s9;s13;s14s15;s1;s17;s17;s18;s19;s2s20s21;s6;s6;s7;s7;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14FNO2S)]</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="S"
                        id="a1"
                        x3="-3.20714"
                        y3="-2.59429"
                        z3="0.2005"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.63076"
                        y3="3.39579"
                        z3="0.92126"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.33075"
                        y3="-0.6525"
                        z3="-2.88191"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.15702"
                        y3="-1.46113"
                        z3="1.61032"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.56542"
                        y3="-1.34968"
                        z3="-0.73557"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.84759"
                        y3="-2.55646"
                        z3="-1.18719"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.70235"
                        y3="-2.41558"
                        z3="-1.17838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.85253"
                        y3="0.59953"
                        z3="-0.79155"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.50698"
                        y3="0.34496"
                        z3="0.55778"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.26098"
                        y3="-0.48188"
                        z3="-1.64091"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.67577"
                        y3="-0.90035"
                        z3="0.60891"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.34805"
                        y3="-2.9446"
                        z3="0.11663"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6286"
                        y3="1.71089"
                        z3="-1.15178"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.92644"
                        y3="1.1921"
                        z3="1.59383"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05728"
                        y3="2.5761"
                        z3="-0.11097"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.71241"
                        y3="2.32041"
                        z3="1.24046"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.24895"
                        y3="-0.76647"
                        z3="0.41105"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.24848"
                        y3="-0.04158"
                        z3="1.10482"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.37959"
                        y3="-0.08497"
                        z3="-0.10794"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.36928"
                        y3="1.35664"
                        z3="1.27137"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.52045"
                        y3="1.30886"
                        z3="0.06877"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.50517"
                        y3="1.99985"
                        z3="0.75215"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.16423"
                        y3="-3.40685"
                        z3="-0.55503"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.20268"
                        y3="-2.73846"
                        z3="-2.21651"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.96682"
                        y3="-1.35355"
                        z3="-1.33401"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.11812"
                        y3="-2.97163"
                        z3="-2.03877"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.85907"
                        y3="-2.54645"
                        z3="1.01856"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.29727"
                        y3="-4.04697"
                        z3="0.16621"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.88949"
                        y3="1.89791"
                        z3="-2.19802"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.65619"
                        y3="0.98365"
                        z3="2.63374"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.66383"
                        y3="3.45525"
                        z3="-0.35293"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.05884"
                        y3="3.00547"
                        z3="2.02152"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.37844"
                        y3="-0.54884"
                        z3="1.53295"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.14735"
                        y3="-0.64141"
                        z3="-0.65534"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.6059"
                        y3="1.93215"
                        z3="1.8031"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.38702"
                        y3="1.84859"
                        z3="-0.32366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C17H14FNO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">301.2508031999998</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/C17H14FNO2S/c18-12-6-8-13(9-7-12)22-11-3-10-19-16(20)14-4-1-2-5-15(14)17(19)21/h1-2,4-9H,3,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,13,14,20,21,18,19,6,12,22,17,8,9,10,11,2,5,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36SFO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s3s5s8;s4s5s9;s1s7;s8;s9;s13;s14s15;s1;s17;s17;s18;s19;s2s20s21;s6;s6;s7;s7;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;/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-4556.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=000272016-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">000272016</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000147 0.000041 0.091545 0.028861</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">-1.381489e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1805.1383810634</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="S"
                                 id="a1"
                                 x3="-3.207139"
                                 y3="-2.594291"
                                 z3="0.200498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.63076"
                                 y3="3.395788"
                                 z3="0.921256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.330746"
                                 y3="-0.652499"
                                 z3="-2.881905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.157021"
                                 y3="-1.461127"
                                 z3="1.610321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.565422"
                                 y3="-1.349678"
                                 z3="-0.735568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.847591"
                                 y3="-2.556455"
                                 z3="-1.18719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.702349"
                                 y3="-2.415582"
                                 z3="-1.178382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.852526"
                                 y3="0.599532"
                                 z3="-0.791552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.506979"
                                 y3="0.344964"
                                 z3="0.557783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.26098"
                                 y3="-0.481877"
                                 z3="-1.640907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.675766"
                                 y3="-0.900354"
                                 z3="0.608913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.348052"
                                 y3="-2.944604"
                                 z3="0.116633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.628601"
                                 y3="1.710888"
                                 z3="-1.151777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.926438"
                                 y3="1.192097"
                                 z3="1.593828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.057282"
                                 y3="2.576098"
                                 z3="-0.110965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.712406"
                                 y3="2.320414"
                                 z3="1.240461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.248949"
                                 y3="-0.766467"
                                 z3="0.411052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.248475"
                                 y3="-0.041576"
                                 z3="1.104823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.379588"
                                 y3="-0.08497"
                                 z3="-0.107935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.369283"
                                 y3="1.356638"
                                 z3="1.271371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.520451"
                                 y3="1.308858"
                                 z3="0.068766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.505168"
                                 y3="1.999845"
                                 z3="0.752154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.164228"
                                 y3="-3.406846"
                                 z3="-0.555034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.202683"
                                 y3="-2.738462"
                                 z3="-2.216505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.96682"
                                 y3="-1.353547"
                                 z3="-1.334012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.118123"
                                 y3="-2.971626"
                                 z3="-2.038767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.85907"
                                 y3="-2.546451"
                                 z3="1.01856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.297273"
                                 y3="-4.046972"
                                 z3="0.166214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.889494"
                                 y3="1.897907"
                                 z3="-2.198021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.656191"
                                 y3="0.983647"
                                 z3="2.633744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.663827"
                                 y3="3.455247"
                                 z3="-0.352927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.058835"
                                 y3="3.005465"
                                 z3="2.021523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.378444"
                                 y3="-0.548839"
                                 z3="1.532945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.147352"
                                 y3="-0.641408"
                                 z3="-0.655336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.605902"
                                 y3="1.932154"
                                 z3="1.803101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.387016"
                                 y3="1.848589"
                                 z3="-0.32366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H14FNO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">301.2508031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14FNO2S/c18-12-6-8-13(9-7-12)22-11-3-10-19-16(20)14-4-1-2-5-15(14)17(19)21/h1-2,4-9H,3,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,13,14,20,21,18,19,6,12,22,17,8,9,10,11,2,5,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36SFO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s3s5s8;s4s5s9;s1s7;s8;s9;s13;s14s15;s1;s17;s17;s18;s19;s2s20s21;s6;s6;s7;s7;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.048140 0.000000 6.628720 8.148142 0.000000 4.724146 6.854727 4.712919 0.000000 5.020221 7.229441 2.382969 2.383780 0.000000 4.285784 7.741471 2.949043 3.020192 1.474976 0.000000 2.864825 6.837843 3.900015 3.484983 2.544606 1.556354 0.000000 6.921287 7.265381 2.491869 3.590271 2.336491 3.759860 4.677359 0.000000 6.435683 6.863780 3.585728 2.488411 2.330472 3.770508 4.575442 1.415949 0.000000 6.144379 7.504236 1.254614 3.570454 1.434057 2.550961 3.568538 1.496922 2.361868 0.000000 5.184495 6.834736 3.560371 1.259516 1.421864 2.579638 3.338528 2.365528 1.498114 2.362052 0.000000 1.893662 6.786659 5.270534 3.272186 3.429047 2.582917 1.540734 5.570508 5.086957 4.709467 3.683039 0.000000 8.190882 7.735288 3.203649 4.878481 3.714432 5.093671 5.982106 1.402557 2.458939 2.630181 3.705695 6.931778 0.000000 7.341585 6.950212 4.877455 3.189154 3.706625 5.109531 5.819673 2.458990 1.402487 3.702504 2.629180 6.129084 2.881063 0.000000 8.921981 7.800215 4.591609 5.260563 4.691611 6.148453 6.979279 2.412768 2.797968 3.862465 4.274993 7.729656 1.419734 2.469936 0.000000 8.550787 7.428352 5.266982 4.578956 4.688689 6.155039 6.911622 2.798197 2.412780 4.273377 3.862655 7.388616 2.470091 1.419758 1.417980 0.000000 1.840386 4.210755 6.479934 4.618806 4.983276 4.747639 3.425062 6.367119 5.864087 5.886497 4.930506 2.905920 7.475320 6.585616 8.051475 7.660106 0.000000 2.872837 3.709431 6.102171 3.723984 4.432153 4.600387 3.638603 5.479733 4.802396 5.297932 4.047603 3.196068 6.534784 5.342359 6.934907 6.413228 1.416945 0.000000 2.786837 3.706164 7.283240 5.958209 6.110364 5.881873 4.483268 7.296530 6.932015 6.826762 6.151913 4.173505 8.273198 7.609528 8.846585 8.548942 1.418496 2.452409 0.000000 4.178350 2.423229 6.586092 4.526534 5.180140 5.630728 4.796833 5.665346 5.030966 5.770688 4.679240 4.569137 6.478561 5.308080 6.685707 6.157659 2.453882 1.413271 2.832321 0.000000 4.120281 2.423544 7.713124 6.502530 6.689740 6.733049 5.477658 7.456814 7.110063 7.219246 6.600415 5.306444 8.249752 7.602342 8.672699 8.377115 2.457814 2.838831 1.412028 2.464968 0.000000 4.636726 1.411746 7.368799 5.869479 6.256477 6.592984 5.574833 6.690604 6.238776 6.718195 5.939171 5.431815 7.389121 6.536546 7.633328 7.241173 2.799014 2.423025 2.418846 1.404826 1.405447 0.000000 4.509980 8.452643 3.789660 2.911123 2.103685 1.105914 2.203469 4.354005 4.137320 3.307178 2.810506 2.641279 5.711430 5.373385 6.660524 6.520623 5.232691 5.072150 6.478322 6.205823 7.412325 7.262528 0.000000 5.030827 8.416456 2.463032 4.034633 2.062395 1.103950 2.193421 3.986813 4.348031 2.558023 3.403738 3.462987 5.178363 5.739274 6.389568 6.621295 5.532617 5.496809 6.530608 6.457094 7.372756 7.309470 1.791285 0.000000 2.985498 5.893979 3.709634 3.631993 2.601999 2.181887 1.105479 4.323908 4.304777 3.357482 3.311133 2.186589 5.526470 5.496363 6.494579 6.482365 2.932239 3.051528 3.841814 4.012484 4.656660 4.694735 3.060100 2.720942 0.000000 3.085559 7.457818 4.240746 4.557821 3.395653 2.182105 1.105584 5.484047 5.557266 4.216098 4.371063 2.167798 6.726372 6.847686 7.828057 7.879913 3.924890 4.443540 4.764247 5.590732 5.860040 6.180837 2.756811 2.339251 1.771370 0.000000 2.486954 6.557586 5.382900 2.364896 3.222948 2.788929 2.206409 5.191306 4.461265 4.590201 3.050056 1.100501 6.555493 5.351425 7.189357 6.680869 3.041205 2.865709 4.440938 4.192703 5.401039 5.267031 2.703740 3.841008 2.639929 3.097601 0.000000 2.399801 7.836449 5.828893 3.846505 4.035298 2.941732 2.196203 6.303027 5.823638 5.351332 4.351568 1.104650 7.691182 6.879365 8.521335 8.172790 3.825010 4.222436 5.027254 5.618681 6.251663 6.463909 2.643662 3.693146 3.100712 2.459757 1.780472 0.000000 8.734697 8.278149 3.066262 5.766540 4.252868 5.487831 6.382074 2.176978 3.452164 2.936972 4.539795 7.499295 1.094380 3.975395 2.200886 3.468866 8.053789 7.234987 8.756596 7.176485 8.729976 7.962095 6.186023 5.358658 5.907813 6.986697 7.255865 8.236124 0.000000 7.287041 6.948150 5.762402 3.044967 4.241043 5.513882 6.112843 3.452353 2.177107 4.536143 2.934388 6.148249 3.975504 1.094491 3.468773 2.200857 6.547819 5.238743 7.626332 5.220208 7.628176 6.521916 5.627672 6.284242 5.859332 7.191800 5.237124 6.857529 5.069799 0.000000 9.942600 8.392095 5.358412 6.350021 5.730081 7.169394 7.996490 3.410031 3.892974 4.788895 5.368883 8.793251 2.180056 3.454016 1.095146 2.175301 9.001031 7.882431 9.714757 7.517123 9.441174 8.370895 7.705606 7.335835 7.469352 8.807820 8.270656 9.596224 2.535601 4.365732 0.000000 9.352421 7.777712 6.356933 5.342289 5.725900 7.179337 7.892783 3.893210 3.410140 5.367237 4.788518 8.262346 3.454108 2.180264 2.175285 1.095156 8.380024 7.064486 9.235386 6.678477 8.960797 7.735419 7.492338 7.688380 7.451027 8.888896 7.484350 9.048035 4.365766 2.535739 2.491251 0.000000 3.050150 4.583358 5.767125 2.695708 3.801821 4.047825 3.360525 4.962172 4.104429 4.829413 3.210233 2.783263 6.114295 4.643983 6.481882 5.851061 2.191984 1.094330 3.451743 2.163568 3.932819 3.410041 4.358101 5.051242 3.006066 4.323747 2.127157 3.756525 6.903466 4.454049 7.489877 6.514276 0.000000 2.882816 4.591802 7.802543 6.749093 6.750512 6.315823 4.814491 8.096699 7.812386 7.475305 6.944085 4.509471 9.099291 8.579427 9.765960 9.532143 2.180999 3.444045 1.094867 3.927092 2.172755 3.413798 6.891571 6.867156 4.294717 4.855768 4.982016 5.205374 9.512759 8.622884 10.636412 10.257638 4.359107 0.000000 5.061719 2.649514 6.642809 4.380099 5.222313 5.925291 5.348687 5.327822 4.581024 5.713275 4.496502 5.166568 6.015005 4.597128 6.012484 5.362062 3.452529 2.190001 3.926090 1.093941 3.448335 2.171700 6.460599 6.772004 4.587563 6.248595 4.607729 6.206819 6.797759 4.444668 6.802777 5.769658 2.506002 5.020857 0.000000 4.976524 2.651052 8.506698 7.584123 7.663875 7.682475 6.392168 8.346803 8.084119 8.102966 7.636051 6.283453 9.054617 8.556942 9.474665 9.244922 3.456827 3.932395 2.190913 3.448601 1.093729 2.172926 8.401900 8.249123 5.550912 6.663296 6.451374 7.191913 9.464106 8.613219 10.178490 9.801140 5.026260 2.523397 4.339000 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14FNO2S</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="S"
                                 id="a1"
                                 x3="3.328188"
                                 y3="-1.959308"
                                 z3="-0.435843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.969753"
                                 y3="3.989703"
                                 z3="0.594104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.704257"
                                 y3="-1.607144"
                                 z3="2.289138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.99251"
                                 y3="-0.939009"
                                 z3="-2.050807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.640997"
                                 y3="-1.561402"
                                 z3="0.157019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.807694"
                                 y3="-2.763168"
                                 z3="0.34916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.700075"
                                 y3="-2.460462"
                                 z3="0.588405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.189862"
                                 y3="0.136833"
                                 z3="0.576788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.680954"
                                 y3="0.325669"
                                 z3="-0.730984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.537745"
                                 y3="-1.075378"
                                 z3="1.165058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.68113"
                                 y3="-0.753867"
                                 z3="-1.012585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.538111"
                                 y3="-2.516136"
                                 z3="-0.703282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.1468"
                                 y3="1.004768"
                                 z3="1.122796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.112105"
                                 y3="1.388146"
                                 z3="-1.538585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.589123"
                                 y3="2.084828"
                                 z3="0.314423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.080512"
                                 y3="2.273142"
                                 z3="-0.995737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.131744"
                                 y3="-0.156133"
                                 z3="-0.124411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.111902"
                                 y3="0.627968"
                                 z3="-0.718417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.098222"
                                 y3="0.461428"
                                 z3="0.710256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.049667"
                                 y3="2.018453"
                                 z3="-0.473443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.057361"
                                 y3="1.852859"
                                 z3="0.947054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.026702"
                                 y3="2.600117"
                                 z3="0.351545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.937332"
                                 y3="-3.420924"
                                 z3="-0.530383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.232873"
                                 y3="-3.274591"
                                 z3="1.230283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.795223"
                                 y3="-1.468098"
                                 z3="1.066154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.103713"
                                 y3="-3.195413"
                                 z3="1.308987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.088751"
                                 y3="-1.926983"
                                 z3="-1.516963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.648749"
                                 y3="-3.554859"
                                 z3="-1.062539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.5330"
                                 y3="0.84925"
                                 z3="2.134889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.714284"
                                 y3="1.522453"
                                 z3="-2.549333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.334628"
                                 y3="2.784754"
                                 z3="0.706433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.441864"
                                 y3="3.114999"
                                 z3="-1.595793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.368594"
                                 y3="0.177446"
                                 z3="-1.383309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.879397"
                                 y3="-0.144816"
                                 z3="1.180325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.268574"
                                 y3="2.638728"
                                 z3="-0.92273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.796172"
                                 y3="2.344284"
                                 z3="1.586508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H14FNO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">301.2508031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14FNO2S/c18-12-6-8-13(9-7-12)22-11-3-10-19-16(20)14-4-1-2-5-15(14)17(19)21/h1-2,4-9H,3,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,13,14,20,21,18,19,6,12,22,17,8,9,10,11,2,5,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36SFO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s3s5s8;s4s5s9;s1s7;s8;s9;s13;s14s15;s1;s17;s17;s18;s19;s2s20s21;s6;s6;s7;s7;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3332041 0.1671307 0.1300809</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= 13530 NPrTT= 69138 LenC2= 11656 LenP2D= 36657.</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= 256 RedAO= T EigKep= 6.79D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36.</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">-1357.67165920422</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.77264054996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100981345743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.88523752297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112596973014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.17692339113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.708314131847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.00513080447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.828207413342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05665300647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051522201999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05834097775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001687971279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05838086434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039886590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05841288991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032025571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05841741384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004523930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05844303224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025618401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05844328541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05844326807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05844352413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05844354227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05844354382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05844354396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05844354396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05844354395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1358.05844354</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.352326216135e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.796898586126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.281375545384e+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=549795746.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218722 IEndB=      218722 NGot=   939524096 MDV=   398215519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215519 LenY=   398149542</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=  32896 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523476 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=549587846.</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= 32896 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.76D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.81D+02 2.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 8.09D-01 1.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 4.33D-04 2.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.12D-07 3.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.14D-11 3.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.15D-15 3.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 543 with 111 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 207.99 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">215.128 -35.476 239.094 -0.827 -5.739 169.751</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">364.350 -87.073 473.820 -22.928 -23.532 417.231</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">PT3453S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T04:37:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-88.08701 -24.27083 -18.78165 -18.78156 -14.06818 -10.03913 -10.03788 -9.98929 -9.95520 -9.95091 -9.95061 -9.94642 -9.94613 -9.94472 -9.94441 -9.94439 -9.92996 -9.92193 -9.92182 -9.92161 -9.92077 -9.91488 -7.68812 -5.71157 -5.70634 -5.69722 -1.09824 -0.99773 -0.98034 -0.89727 -0.81918 -0.79712 -0.75732 -0.73499 -0.71822 -0.70252 -0.69429 -0.66668 -0.62911 -0.62356 -0.58648 -0.57178 -0.56996 -0.55687 -0.53084 -0.52419 -0.48524 -0.48164 -0.46876 -0.44714 -0.44200 -0.43851 -0.43144 -0.42170 -0.42097 -0.41417 -0.40025 -0.39584 -0.39294 -0.38936 -0.38737 -0.38503 -0.37860 -0.36713 -0.35546 -0.35025 -0.34504 -0.34242 -0.33593 -0.32964 -0.32166 -0.31175 -0.30474 -0.28388 -0.26720 -0.26472 -0.25614 -0.24786 -0.24458 -0.24156 -0.23545 -0.18691</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.13317 -0.08721 -0.05335 -0.04282 -0.03126 0.00251 0.01021 0.02393 0.04891 0.07246 0.07878 0.08581 0.08902 0.09201 0.09367 0.10188 0.10640 0.11197 0.11581 0.12096 0.12591 0.13469 0.13848 0.14485 0.15342 0.15504 0.16880 0.17721 0.18037 0.18524 0.19402 0.19921 0.20984 0.21597 0.22600 0.23318 0.24089 0.24973 0.25126 0.25253 0.25528 0.26072 0.27342 0.27717 0.28522 0.29444 0.29578 0.30127 0.30836 0.31490 0.31807 0.32488 0.33094 0.33441 0.33727 0.34148 0.34619 0.35047 0.35428 0.35474 0.36427 0.36839 0.37575 0.38063 0.38656 0.39483 0.39815 0.39936 0.40407 0.41081 0.41769 0.42379 0.42726 0.43371 0.43615 0.44150 0.44925 0.45146 0.46504 0.48840 0.49395 0.50346 0.50443 0.51466 0.52522 0.53328 0.54821 0.55812 0.58900 0.59054 0.59518 0.60345 0.62045 0.63477 0.64273 0.65147 0.66223 0.66255 0.67604 0.70523 0.72275 0.74278 0.75920 0.76688 0.78063 0.79062 0.80376 0.81816 0.85464 0.87198 0.88563 0.89234 0.89883 0.90920 0.91057 0.92151 0.92546 0.95760 0.95989 0.96203 0.98065 0.98652 0.99987 1.00801 1.02020 1.03705 1.06964 1.08520 1.09637 1.10714 1.11526 1.12636 1.15553 1.17480 1.17837 1.19489 1.21812 1.25366 1.26769 1.31000 1.31410 1.37335 1.43177 1.45563 1.48256 1.66816 1.74596 1.92797 5.14522 5.15998 5.24979 7.47536 22.23386 22.25763 22.45730 22.48962 22.49426 22.53341 22.55006 22.55170 22.55979 22.58670 22.61622 22.64472 22.65496 22.66296 22.66786 22.76007 22.76431 31.47983 41.52183 41.55294 52.99168 191.73134</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">S F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">0.207047 -0.210224 -0.195408 -0.227172 -0.228743 -0.349155 -0.319804 0.185344 0.184678 0.088572 0.111082 -0.736240 -0.350830 -0.356381 -0.208775 -0.208472 -0.186447 -0.136878 -0.219533 -0.386385 -0.353487 0.317914 0.231821 0.246255 0.247955 0.234555 0.302943 0.262252 0.271383 0.271005 0.241278 0.241215 0.263624 0.251932 0.256134 0.256944</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S F O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.207047 -0.210224 -0.195408 -0.227172 -0.228743 0.128921 0.162707 0.185344 0.184678 0.088572 0.111082 -0.171045 -0.079447 -0.085376 0.032503 0.032744 -0.186447 0.126746 0.032399 -0.130250 -0.096543 0.317914</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">-1.39070785e+00 1.45155989e-01 -1.52879457e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.15127648e+02 -3.54755717e+01 2.39094175e+02 -8.27394755e-01 -5.73876488e+00 1.69751355e+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">-9.2582 -4.0076 -2.8058 -0.0014 -0.0011 -0.0008 5.1372 14.5154 26.5077</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">-8.4391 14.4427 26.5060 35.0910 57.2100 85.8566 125.8553 138.4250 153.7024 170.0882 188.6527 204.4872 224.5851 242.5990 274.4569 301.4679 324.3165 341.6659 364.7420 394.1586 409.4183 410.0424 443.6747 455.2291 496.3520 514.4248 524.0234 585.4640 589.7321 622.8189 658.6895 671.3199 686.2236 688.7007 696.4421 713.0340 753.4445 784.6588 790.2834 796.3887 811.0491 812.9099 824.1938 881.4155 907.8689 918.1021 937.0788 952.8637 975.8274 989.8901 998.7928 1007.5811 1013.4778 1021.2146 1046.8642 1065.9430 1073.0100 1105.0213 1115.8666 1155.8660 1159.6745 1170.9148 1172.1359 1200.5524 1205.3741 1252.4285 1281.7287 1284.7685 1290.7755 1319.7870 1327.9721 1344.8289 1360.4557 1370.9587 1396.1735 1417.3986 1450.6295 1453.9970 1456.1493 1463.4030 1466.7825 1476.9617 1592.6590 1595.1022 1615.2179 1616.6761 1623.4393 1674.8545 3006.6019 3008.5297 3031.4989 3064.7385 3076.4768 3109.8985 3141.3832 3148.1228 3151.0051 3154.3106 3165.5314 3173.6744 3175.7710 3177.5285</array>
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                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0003 0.0009 0.0017 0.0049 0.0136 0.0200 0.0527 0.0572 0.0782 0.0898 0.0764 0.0900 0.1511 0.2233 0.1254 0.3293 0.5263 0.5421 0.6677 0.4241 0.3076 0.3143 0.5418 0.5923 0.4138 0.5919 1.1517 1.6551 1.5792 1.6306 1.2273 1.1558 1.6922 1.2992 1.1397 0.8457 0.4776 1.9327 2.5485 0.6224 0.6779 0.7413 0.6126 1.7473 0.6738 1.6555 0.6806 0.7200 0.7918 1.7790 2.0477 0.8068 1.4850 1.2223 1.9719 2.1584 1.8035 0.9551 2.0086 1.1339 1.0329 0.9433 1.5744 1.7718 2.3934 1.1666 1.1877 1.3812 1.2314 1.3319 3.3363 1.4703 6.2193 1.6447 4.3930 7.1280 1.5857 3.0447 2.1890 1.5114 1.7025 2.1193 11.3351 9.6358 13.4564 12.5707 14.6537 19.3842 5.6532 5.6616 5.7497 6.0909 6.1445 6.2904 6.3172 6.3612 6.3693 6.3934 6.4688 6.5055 6.5390 6.5249</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.3181 0.1627 0.2614 0.2502 0.8189 5.7679 0.8802 0.2877 5.3360 3.6318 0.9861 0.7802 1.1211 0.2692 2.2713 2.0170 5.5802 10.1584 0.4258 4.4276 0.0099 1.5754 6.3498 0.2309 24.3148 4.9541 9.0903 2.7721 28.3334 0.4058 0.4188 7.3740 8.6397 5.1656 0.8919 74.3756 23.2545 0.0094 7.1479 29.5004 0.5881 1.0907 93.6202 20.3533 0.0468 50.4532 0.3736 0.8104 2.4203 22.0986 17.9899 0.0091 14.0154 7.0197 10.3328 22.1162 11.2844 9.0765 11.3896 28.5477 1.3621 7.5081 5.1745 53.6953 11.2041 7.5133 9.5716 1.8145 2.4843 44.6614 191.3536 17.7650 5.0894 50.7537 1.2716 8.6371 24.5203 12.7131 1.0606 7.3207 95.3186 72.9511 5.1560 4.8755 175.9387 93.0445 191.4008 69.6090 10.1302 21.6933 15.2653 22.1145 3.0000 7.7039 1.5076 3.3046 1.6471 4.6187 5.1225 3.4493 18.4519 4.0674</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">16 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="-0.641408"
                        z3="-0.655336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.605902"
                        y3="1.932154"
                        z3="1.803101"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.387016"
                        y3="1.848589"
                        z3="-0.32366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">301.2508031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14FNO2S/c18-12-6-8-13(9-7-12)22-11-3-10-19-16(20)14-4-1-2-5-15(14)17(19)21/h1-2,4-9H,3,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,13,14,20,21,18,19,6,12,22,17,8,9,10,11,2,5,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36SFO1O1NCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s3s5s8;s4s5s9;s1s7;s8;s9;s13;s14s15;s1;s17;s17;s18;s19;s2s20s21;s6;s6;s7;s7;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
