<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251978</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-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)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="Cl"
                        id="a1"
                        x3="2.74557"
                        y3="3.10526"
                        z3="-0.26263"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.77126"
                        y3="-0.63423"
                        z3="0.12089"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.82788"
                        y3="-2.63914"
                        z3="-0.68172"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.01438"
                        y3="-1.95479"
                        z3="0.41223"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.79455"
                        y3="0.30706"
                        z3="-0.00755"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.91175"
                        y3="-1.61379"
                        z3="0.2957"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1761"
                        y3="-0.5510"
                        z3="0.14933"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.41856"
                        y3="0.74208"
                        z3="0.02109"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.1940"
                        y3="-0.79095"
                        z3="0.1818"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8804"
                        y3="0.59609"
                        z3="0.04128"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.54087"
                        y3="-0.72567"
                        z3="0.14361"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.38084"
                        y3="1.86485"
                        z3="-0.10502"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.50145"
                        y3="-1.23242"
                        z3="0.20917"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8866"
                        y3="1.54643"
                        z3="-0.0609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.37604"
                        y3="0.41728"
                        z3="0.01162"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.7739"
                        y3="1.68669"
                        z3="-0.10707"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.49658"
                        y3="-0.2405"
                        z3="0.09849"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.22698"
                        y3="1.12054"
                        z3="-0.03128"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.54073"
                        y3="-0.88391"
                        z3="0.20009"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.02576"
                        y3="-0.67251"
                        z3="0.12781"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.84096"
                        y3="-2.17302"
                        z3="1.2578"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.98041"
                        y3="-1.72926"
                        z3="0.23822"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.04651"
                        y3="2.86301"
                        z3="-0.19992"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.75027"
                        y3="-2.28901"
                        z3="0.30571"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.6526"
                        y3="2.6046"
                        z3="-0.1633"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.03378"
                        y3="1.84877"
                        z3="-0.10988"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.84683"
                        y3="-2.26006"
                        z3="-1.58979"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.31798"
                        y3="1.17318"
                        z3="-0.1711"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.35421"
                        y3="-0.30023"
                        z3="-0.85236"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.54632"
                        y3="-1.63249"
                        z3="0.29343"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.39323"
                        y3="0.02225"
                        z3="0.89564"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <formula concise="C15H11ClFNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.61740319999984</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/C15H11ClFNO2/c1-7(19)18-14-6-12-10(5-13(14)16)9-3-2-8(17)4-11(9)15(12)20/h2-6,15,18,20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,14,13,12,11,19,17,10,8,9,7,16,15,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s1s12s15;s2s13;s14s17;s4s5;s19;s6;s11;s12;s13;s14;s18;s3;s5;s20;s20;s20;/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-1464.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=000251978.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">000251978</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 19 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 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 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="31">3 1 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 17 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">16 17 6 27 19 15 19 28 7 9 21 8 11 10 12 10 13 14 15 22 16 23 17 24 18 25 16 18 26 20 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.7265 1.3343 1.4191 0.9842 1.2119 1.4229 1.4207 1.0251 1.5279 1.5278 1.1151 1.429 1.3759 1.4693 1.384 1.429 1.3802 1.3878 1.4217 1.0997 1.4044 1.0899 1.4094 1.0898 1.4067 1.0886 1.41 1.3935 1.0897 1.5017 1.0987 1.1045 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">6 15 15 19 3 3 3 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 5 5 11 1 1 12 2 2 13 14 14 17 4 4 5 19 19 19 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">27 19 28 28 7 9 21 9 21 21 8 11 11 10 12 12 10 13 13 9 14 14 15 22 22 16 23 23 17 24 24 18 25 25 11 16 16 12 15 15 13 18 18 17 26 26 5 20 20 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">110.8583 125.914 116.4702 117.6073 113.2379 112.7933 103.1885 102.4619 112.7257 112.8121 109.9832 128.1943 121.8203 108.8373 120.1247 131.0358 110.2375 128.4087 121.3526 108.4305 130.7163 120.8509 118.7514 120.7938 120.4548 118.0431 121.627 120.3299 116.2416 121.8806 121.8771 118.8134 121.1132 120.0733 121.6415 119.6259 118.7323 117.0106 120.4626 122.5268 117.7443 118.332 123.9237 118.8157 120.1075 121.0768 122.5618 124.2131 113.225 112.7213 109.6634 112.7115 106.6998 108.0103 106.6875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">27 27 27 19 19 28 28 15 15 28 28 3 3 9 9 21 21 3 3 7 7 21 21 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 5 5 11 11 2 2 13 13 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 6 6 15 15 15 15 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">7 9 21 11 16 11 16 4 20 4 20 8 11 8 11 8 11 10 13 10 13 10 13 10 12 10 12 15 22 15 22 9 14 9 14 16 23 16 23 8 14 8 14 17 24 17 24 18 25 18 25 5 16 5 16 1 15 1 15 2 18 2 18 17 26 17 26 1 12 1 12 14 26 14 26 29 30 31 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-55.7639 60.0323 -177.934 -5.1845 175.0318 175.906 -3.8778 0.4754 -179.5685 179.3739 -0.6701 123.9104 -56.6338 2.1293 -178.4149 -119.4075 60.0482 -124.2357 56.1734 -2.1515 178.2575 119.3262 -60.2648 -1.3929 179.0759 179.1104 -0.4207 -179.1343 0.9221 0.2638 -179.6798 -0.025 -179.4551 179.4374 0.0073 0.2302 -179.7274 -179.1815 0.8608 1.4355 -179.0677 -178.9399 0.557 179.2201 -1.0867 -0.3305 179.3627 179.0226 -0.9248 -0.3476 179.705 -179.7227 0.063 0.2211 -179.9932 -179.881 0.0976 0.0772 -179.9442 179.9686 -0.0814 0.2754 -179.7746 -0.0523 179.9989 179.8956 -0.0531 -0.4806 179.5415 179.7294 -0.2485 -179.7734 0.1749 0.2769 -179.7748 118.8614 0.1462 -118.5475 -61.0938 -179.8091 61.4973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9126 LenP2D= 29584.</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= 230 RedAO= T EigKep= 2.14D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 7 out of a maximum of 179</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="87">0.00741 0.00763 0.01107 0.01259 0.01393 0.01421 0.01433 0.01487 0.01562 0.01697 0.01734 0.01833 0.01957 0.02006 0.02050 0.02084 0.02089 0.02139 0.02149 0.02175 0.02184 0.02204 0.02241 0.03728 0.05978 0.06949 0.07006 0.07172 0.07510 0.13991 0.14857 0.15065 0.16000 0.16000 0.16000 0.16004 0.16008 0.16037 0.16239 0.16328 0.19372 0.22442 0.22916 0.23238 0.23391 0.23807 0.24406 0.24525 0.24856 0.24995 0.25014 0.25022 0.25065 0.28239 0.29116 0.29672 0.31586 0.32164 0.33186 0.33665 0.33838 0.33874 0.34791 0.34817 0.34843 0.34871 0.35014 0.36273 0.37248 0.38908 0.40090 0.40825 0.41644 0.42151 0.42723 0.43528 0.43659 0.44167 0.45703 0.46907 0.47146 0.48583 0.49275 0.50478 0.54244 0.58136 0.93293</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.85846459D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00065419 0.00000047</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000069 0.00000065</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">3.47567 2.66503 2.78145 1.87447 2.38845 2.67246 2.64970 1.93788 2.89491 2.89480 2.08955 2.69313 2.64357 2.79135 2.66371 2.69780 2.65061 2.66678 2.69989 2.06327 2.65365 2.06608 2.66420 2.06630 2.67369 2.06910 2.69548 2.66098 2.06670 2.88603 2.08940 2.07695 2.08942 1.89571 2.24249 2.00316 2.03752 2.01051 2.00200 1.79073 1.78622 1.93941 1.94015 1.91980 2.23167 2.13165 1.90224 2.09198 2.28884 1.92643 2.23815 2.11859 1.88843 2.29259 2.10203 2.07609 2.13381 2.07327 2.05342 2.13421 2.09556 2.03570 2.13623 2.11123 2.07727 2.11770 2.08821 2.15351 2.07407 2.05560 2.05520 2.07038 2.15760 2.06399 2.06055 2.15865 2.07405 2.12362 2.08551 2.15729 2.14588 1.98002 1.94269 1.89462 1.94213 1.89910 1.88548 1.89899 -0.98794 1.07951 -3.09764 -0.01211 3.12681 3.13631 -0.00795 0.00458 -3.13808 3.13922 -0.00344 2.23609 -0.91833 0.05174 -3.10268 -2.02051 1.10826 -2.24146 0.90675 -0.05152 3.09669 2.02020 -1.11477 -0.03469 3.12185 3.11885 -0.00779 -3.12578 0.02090 0.00158 -3.13492 0.00073 -3.12300 3.12511 0.00138 0.00646 -3.13625 -3.11637 0.02411 0.03360 -3.12354 -3.11408 0.01197 3.13022 -0.01958 -0.00411 3.12928 3.11250 -0.02618 -0.00942 3.13509 -3.13879 0.00544 -0.00212 -3.14107 3.13985 0.00076 -0.00066 -3.13975 3.13836 -0.00622 0.00484 -3.13973 -0.00047 -3.13845 3.13826 0.00028 -0.00174 3.13734 3.13734 -0.00677 -3.13598 0.00208 0.00859 -3.13653 2.09338 0.00361 -2.08568 -1.04716 -3.13692 1.05697</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00007 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00011 -0.00001 0.00009 0.00011 -0.00011 0.00003 0.00009 0.00004 0.00002 0.00001 0.00002 0.00010 -0.00003 -0.00002 0.00012 0.00005 0.00007 0.00007 0.00000 0.00003 0.00002 0.00009 0.00006 0.00007 0.00004 0.00003 0.00005 -0.00003 0.00016 -0.00004 -0.00012 0.00004 0.00005 -0.00001 -0.00008 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00004 0.00004 0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00006 0.00009 -0.00002 -0.00007 0.00000 0.00002 -0.00002 0.00006 -0.00010 0.00004 0.00004 0.00003 -0.00007 0.00002 0.00009 -0.00011 0.00005 -0.00002 -0.00003 0.00004 0.00009 -0.00012 -0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="169">-0.00014 0.00012 0.00032 0.00005 0.00017 -0.00005 0.00006 0.00000 0.00004 0.00007 -0.00011 -0.00004 0.00012 0.00004 -0.00002 -0.00004 -0.00003 0.00011 -0.00013 -0.00001 0.00003 0.00009 0.00001 0.00008 -0.00007 0.00002 0.00012 0.00008 0.00007 0.00026 0.00003 -0.00002 0.00003 -0.00028 0.00040 0.00006 -0.00047 0.00006 0.00013 -0.00005 -0.00009 -0.00001 -0.00005 0.00006 -0.00003 -0.00003 -0.00001 -0.00004 0.00005 0.00005 -0.00007 0.00002 -0.00002 0.00012 -0.00010 -0.00002 0.00010 -0.00008 0.00020 0.00005 -0.00025 0.00014 0.00006 -0.00020 0.00004 0.00013 -0.00016 0.00002 -0.00019 0.00018 0.00027 0.00002 -0.00028 0.00003 0.00017 -0.00020 0.00010 -0.00010 0.00000 0.00009 0.00011 -0.00021 -0.00030 0.00010 -0.00021 0.00015 0.00010 0.00017 -0.00047 -0.00043 -0.00045 -0.00152 -0.00133 -0.00061 -0.00042 0.00007 0.00104 -0.00086 0.00012 0.00017 0.00035 0.00004 0.00021 0.00014 0.00032 -0.00014 -0.00022 -0.00005 -0.00013 -0.00013 -0.00021 -0.00001 0.00012 -0.00018 -0.00005 -0.00012 -0.00037 0.00008 -0.00017 -0.00002 0.00009 -0.00018 -0.00007 0.00002 -0.00008 0.00019 0.00009 0.00004 -0.00005 0.00012 0.00003 0.00006 0.00009 -0.00003 0.00000 -0.00014 -0.00005 -0.00002 0.00006 0.00011 -0.00008 0.00035 0.00016 -0.00008 -0.00002 0.00001 0.00007 -0.00008 0.00003 -0.00011 0.00000 0.00002 0.00007 -0.00007 -0.00001 -0.00006 -0.00012 0.00011 0.00005 0.00008 0.00003 -0.00002 -0.00007 0.00046 0.00038 0.00024 -0.00051 -0.00058 -0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">0.00013 -0.00024 -0.00038 -0.00011 -0.00016 -0.00001 0.00020 -0.00003 0.00027 0.00029 -0.00022 0.00011 0.00003 0.00004 0.00003 0.00005 0.00003 0.00008 0.00000 -0.00002 0.00025 0.00007 0.00016 0.00010 0.00006 0.00007 -0.00004 0.00010 0.00008 -0.00003 0.00009 0.00011 0.00010 0.00006 0.00011 -0.00004 -0.00006 0.00019 0.00020 0.00010 -0.00022 -0.00018 -0.00010 0.00013 -0.00013 0.00000 0.00000 -0.00009 0.00009 0.00017 -0.00002 -0.00014 -0.00002 -0.00004 0.00007 0.00007 -0.00006 -0.00001 0.00010 0.00002 -0.00011 0.00024 -0.00009 -0.00015 -0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00011 0.00021 -0.00010 0.00007 0.00019 -0.00025 0.00012 -0.00003 -0.00010 -0.00006 0.00031 -0.00025 0.00022 0.00019 0.00010 -0.00013 -0.00022 -0.00018 0.00116 0.00116 0.00121 0.00228 0.00201 0.00116 0.00088 -0.00079 -0.00057 0.00036 0.00058 -0.00057 -0.00039 -0.00078 -0.00060 -0.00045 -0.00027 0.00058 0.00027 0.00078 0.00047 0.00040 0.00009 0.00050 0.00028 0.00034 0.00012 -0.00046 0.00002 -0.00026 0.00022 0.00001 -0.00006 0.00026 0.00019 0.00009 -0.00014 -0.00019 -0.00042 -0.00052 -0.00046 -0.00023 -0.00017 0.00039 0.00021 0.00005 -0.00013 0.00021 0.00036 0.00013 0.00029 -0.00008 0.00019 -0.00055 -0.00027 -0.00006 -0.00016 0.00017 0.00007 -0.00032 0.00012 -0.00014 0.00029 0.00002 0.00013 -0.00013 -0.00002 0.00018 0.00028 -0.00008 0.00001 0.00028 0.00017 -0.00015 -0.00026 0.00049 0.00039 0.00044 0.00027 0.00018 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">-0.00001 -0.00012 -0.00006 -0.00006 0.00001 -0.00006 0.00026 -0.00003 0.00030 0.00036 -0.00033 0.00007 0.00015 0.00008 0.00001 0.00001 0.00000 0.00019 -0.00013 -0.00003 0.00028 0.00015 0.00017 0.00018 -0.00001 0.00009 0.00008 0.00018 0.00015 0.00023 0.00012 0.00009 0.00013 -0.00022 0.00051 0.00002 -0.00053 0.00025 0.00033 0.00005 -0.00031 -0.00019 -0.00015 0.00019 -0.00015 -0.00004 -0.00001 -0.00013 0.00015 0.00022 -0.00010 -0.00012 -0.00004 0.00007 -0.00003 0.00005 0.00004 -0.00009 0.00030 0.00006 -0.00036 0.00038 -0.00003 -0.00036 0.00000 0.00015 -0.00016 0.00000 -0.00021 0.00020 0.00016 0.00023 -0.00039 0.00010 0.00036 -0.00046 0.00023 -0.00012 -0.00010 0.00004 0.00042 -0.00045 -0.00008 0.00029 -0.00011 0.00003 -0.00012 -0.00002 0.00069 0.00073 0.00075 0.00076 0.00068 0.00055 0.00046 -0.00072 0.00047 -0.00050 0.00069 -0.00040 -0.00004 -0.00074 -0.00038 -0.00031 0.00005 0.00045 0.00005 0.00073 0.00033 0.00027 -0.00013 0.00049 0.00040 0.00016 0.00007 -0.00058 -0.00035 -0.00018 0.00005 -0.00001 0.00002 0.00008 0.00012 0.00011 -0.00022 0.00000 -0.00033 -0.00047 -0.00050 -0.00010 -0.00013 0.00045 0.00031 0.00001 -0.00013 0.00007 0.00031 0.00011 0.00035 0.00003 0.00011 -0.00020 -0.00011 -0.00014 -0.00018 0.00018 0.00014 -0.00039 0.00014 -0.00025 0.00029 0.00004 0.00020 -0.00020 -0.00003 0.00011 0.00015 0.00003 0.00007 0.00037 0.00020 -0.00017 -0.00033 0.00095 0.00078 0.00068 -0.00023 -0.00041 -0.00051</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">3.47566 2.66491 2.78140 1.87442 2.38846 2.67240 2.64996 1.93785 2.89521 2.89516 2.08922 2.69320 2.64371 2.79144 2.66372 2.69781 2.65061 2.66697 2.69976 2.06324 2.65392 2.06623 2.66437 2.06649 2.67369 2.06918 2.69556 2.66117 2.06685 2.88626 2.08952 2.07704 2.08956 1.89549 2.24300 2.00318 2.03699 2.01077 2.00233 1.79078 1.78591 1.93923 1.94000 1.91999 2.23151 2.13161 1.90223 2.09185 2.28899 1.92665 2.23805 2.11847 1.88839 2.29267 2.10200 2.07614 2.13385 2.07318 2.05372 2.13427 2.09519 2.03608 2.13620 2.11088 2.07728 2.11785 2.08805 2.15351 2.07387 2.05580 2.05536 2.07061 2.15721 2.06408 2.06091 2.15819 2.07428 2.12349 2.08541 2.15732 2.14630 1.97957 1.94262 1.89491 1.94202 1.89913 1.88536 1.89898 -0.98724 1.08023 -3.09689 -0.01135 3.12749 3.13686 -0.00748 0.00386 -3.13761 3.13872 -0.00274 2.23569 -0.91837 0.05100 -3.10306 -2.02081 1.10832 -2.24101 0.90680 -0.05078 3.09703 2.02048 -1.11490 -0.03420 3.12225 3.11901 -0.00772 -3.12637 0.02056 0.00140 -3.13486 0.00072 -3.12298 3.12520 0.00150 0.00656 -3.13647 -3.11637 0.02378 0.03313 -3.12404 -3.11419 0.01183 3.13067 -0.01927 -0.00410 3.12914 3.11257 -0.02587 -0.00931 3.13544 -3.13877 0.00555 -0.00232 -3.14118 3.13971 0.00058 -0.00047 -3.13961 3.13796 -0.00607 0.00459 -3.13944 -0.00043 -3.13825 3.13806 0.00025 -0.00162 3.13749 3.13737 -0.00671 -3.13561 0.00229 0.00842 -3.13687 2.09433 0.00439 -2.08500 -1.04739 -3.13733 1.05646</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000161 0.000043 0.002957 0.000654</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">-6.473240e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 17 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">16 17 6 27 19 15 19 28 7 9 21 8 11 10 12 10 13 14 15 22 16 23 17 24 18 25 16 18 26 20 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8392 1.4103 1.4719 0.9919 1.2639 1.4142 1.4022 1.0255 1.5319 1.5319 1.1057 1.4251 1.3989 1.4771 1.4096 1.4276 1.4026 1.4112 1.4287 1.0918 1.4042 1.0933 1.4098 1.0934 1.4149 1.0949 1.4264 1.4081 1.0937 1.5272 1.1057 1.0991 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">6 15 15 19 3 3 3 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 5 5 11 1 1 12 2 2 13 14 14 17 4 4 5 19 19 19 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">27 19 28 28 7 9 21 9 21 21 8 11 11 10 12 12 10 13 13 9 14 14 15 22 22 16 23 23 17 24 24 18 25 25 11 16 16 12 15 15 13 18 18 17 26 26 5 20 20 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">108.6159 128.485 114.7724 116.7415 115.1939 114.7062 102.6012 102.3431 111.1203 111.1625 109.9965 127.865 122.1344 108.9905 119.8614 131.1411 110.3761 128.2364 121.3864 108.1991 131.3559 120.4375 118.9512 122.2584 118.7898 117.6523 122.2811 120.0666 116.6369 122.3967 120.9647 119.019 121.3351 119.6457 123.387 118.8357 117.7771 117.7545 118.6241 123.6213 118.2577 118.0607 123.6814 118.8344 121.6742 119.491 123.6034 122.9498 113.4468 111.3081 108.5538 111.2759 108.8103 108.0299 108.8042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">27 27 27 19 19 28 28 15 15 28 28 3 3 9 9 21 21 3 3 7 7 21 21 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 5 5 11 11 2 2 13 13 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">6 6 6 15 15 15 15 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">7 9 21 11 16 11 16 4 20 4 20 8 11 8 11 8 11 10 13 10 13 10 13 10 12 10 12 15 22 15 22 9 14 9 14 16 23 16 23 8 14 8 14 17 24 17 24 18 25 18 25 5 16 5 16 1 15 1 15 2 18 2 18 17 26 17 26 1 12 1 12 14 26 14 26 29 30 31 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-56.6045 61.8511 -177.4818 -0.6941 179.1531 179.6974 -0.4554 0.2622 -179.7989 179.8641 -0.1969 128.1183 -52.6163 2.9642 -177.7703 -115.7665 63.4989 -128.4262 51.953 -2.9518 177.4273 115.7491 -63.8717 -1.9877 178.8686 178.6971 -0.4465 -179.0941 1.1977 0.0907 -179.6175 0.0419 -178.935 179.0558 0.0788 0.3698 -179.694 -178.5549 1.3813 1.9252 -178.9655 -178.4237 0.6856 179.3483 -1.1219 -0.2353 179.2944 178.3331 -1.5001 -0.5396 179.6272 -179.8397 0.3116 -0.1213 -179.97 179.9 0.0433 -0.0377 -179.8944 179.8146 -0.3563 0.2776 -179.8933 -0.027 -179.82 179.8091 0.016 -0.0995 179.7561 179.7563 -0.3881 -179.6783 0.1194 0.4923 -179.7101 119.9416 0.2069 -119.5006 -59.9978 -179.7325</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="2.745574"
                                 y3="3.105263"
                                 z3="-0.26263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.77126"
                                 y3="-0.634225"
                                 z3="0.120889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.827875"
                                 y3="-2.639141"
                                 z3="-0.681717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.014383"
                                 y3="-1.954786"
                                 z3="0.412228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.794546"
                                 y3="0.307064"
                                 z3="-0.007552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.911748"
                                 y3="-1.613787"
                                 z3="0.295697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.176098"
                                 y3="-0.550997"
                                 z3="0.149327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.418556"
                                 y3="0.742078"
                                 z3="0.021091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.193999"
                                 y3="-0.790948"
                                 z3="0.181796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.880396"
                                 y3="0.596086"
                                 z3="0.041281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.540868"
                                 y3="-0.725669"
                                 z3="0.143608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.380843"
                                 y3="1.864852"
                                 z3="-0.105017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.501448"
                                 y3="-1.232423"
                                 z3="0.209166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.886599"
                                 y3="1.546431"
                                 z3="-0.060895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.37604"
                                 y3="0.417281"
                                 z3="0.011621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.773901"
                                 y3="1.686687"
                                 z3="-0.107065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.496576"
                                 y3="-0.240502"
                                 z3="0.098488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.22698"
                                 y3="1.120535"
                                 z3="-0.031278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.54073"
                                 y3="-0.883908"
                                 z3="0.200094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.025757"
                                 y3="-0.672511"
                                 z3="0.12781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.84096"
                                 y3="-2.173021"
                                 z3="1.2578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.980408"
                                 y3="-1.729264"
                                 z3="0.23822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.046514"
                                 y3="2.863009"
                                 z3="-0.199922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.75027"
                                 y3="-2.289012"
                                 z3="0.305712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.652601"
                                 y3="2.604596"
                                 z3="-0.163295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.033784"
                                 y3="1.848773"
                                 z3="-0.109879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.846827"
                                 y3="-2.260064"
                                 z3="-1.589787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.317983"
                                 y3="1.173178"
                                 z3="-0.171097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.354211"
                                 y3="-0.300233"
                                 z3="-0.852361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.546322"
                                 y3="-1.632488"
                                 z3="0.293426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.393229"
                                 y3="0.022245"
                                 z3="0.895641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H11ClFNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.61740319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11ClFNO2/c1-7(19)18-14-6-12-10(5-13(14)16)9-3-2-8(17)4-11(9)15(12)20/h2-6,15,18,20H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,14,13,12,11,19,17,10,8,9,7,16,15,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s1s12s15;s2s13;s14s17;s4s5;s19;s6;s11;s12;s13;s14;s18;s3;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 9.309528 0.000000 6.778152 5.394527 0.000000 5.260172 9.878642 5.011239 0.000000 2.999221 9.612865 5.522807 2.310954 0.000000 5.996429 4.960338 1.419057 4.939294 5.092232 0.000000 4.487778 5.948008 2.461492 4.095384 3.722102 1.527860 0.000000 3.959401 5.527713 3.477661 5.203558 4.235597 2.422550 1.429021 0.000000 6.306929 3.581210 2.455151 6.320730 6.091318 1.527811 2.382434 2.351211 0.000000 5.271426 4.081522 3.478106 6.433737 5.682507 2.426220 2.357253 1.469251 1.428970 0.000000 4.036383 7.312735 3.154914 2.775097 2.483637 2.612893 1.375914 2.451252 3.735633 3.669135 0.000000 2.674961 6.644155 4.698887 5.297149 3.753608 3.732599 2.437814 1.384039 3.710168 2.596993 2.849258 0.000000 7.619934 2.348974 3.149686 7.553195 7.459793 2.619059 3.740624 3.665822 1.380244 2.449375 5.068140 4.976345 0.000000 5.847395 3.620715 4.705611 7.752801 6.795335 3.743551 3.717998 2.597103 2.449885 1.387818 4.980635 3.283217 2.858846 0.000000 2.727089 8.215601 4.481909 2.910559 1.422911 3.874982 2.407544 2.813423 4.730120 4.260293 1.421713 2.467768 6.107816 5.382900 0.000000 1.726472 7.897344 5.080576 4.306942 2.448728 4.274115 2.761511 2.390727 4.686827 3.816452 2.436514 1.404406 6.037426 4.662839 1.409982 0.000000 7.985818 1.334293 4.452141 8.687556 8.309860 3.843930 4.683255 4.195438 2.368922 2.747280 6.057075 5.316309 1.409410 2.410510 6.904569 6.563169 0.000000 7.253218 2.342464 5.110005 8.807631 8.062703 4.309779 4.713145 3.827540 2.798603 2.405570 6.058641 4.668134 2.473989 1.406729 6.640503 6.028005 1.393536 0.000000 4.398884 10.315316 5.716673 1.211950 1.420677 5.501943 4.377604 5.222106 6.735395 6.591393 3.004564 4.995341 8.049731 7.819199 2.532686 3.789149 9.060750 8.996892 0.000000 5.018328 11.797081 7.176018 2.402238 2.440531 7.003082 5.850961 6.598608 8.220786 8.007751 4.485232 6.193341 9.543991 9.186370 3.810719 4.868189 10.531238 10.409560 1.501739 0.000000 6.560123 5.288508 1.994785 4.933252 5.407389 1.115077 2.212257 3.194632 2.213284 3.198171 3.001559 4.433339 3.010408 4.444988 4.314130 4.857746 4.294434 4.896362 5.634105 7.119003 0.000000 4.920262 7.829510 3.092024 2.053824 2.738272 2.895031 2.156792 3.451044 4.278936 4.511302 1.099704 3.948935 5.504402 5.874300 2.194431 3.439562 6.647350 6.835616 2.696540 4.182555 3.032587 0.000000 2.803279 6.716121 5.578199 6.330621 4.617749 4.586499 3.439036 2.164627 4.255444 2.925789 3.939087 1.089935 5.373685 3.133495 3.448928 2.169393 5.433588 4.532213 5.936515 7.034187 5.302612 5.038785 0.000000 8.462695 2.618565 3.104513 7.772573 7.985111 2.917745 4.296687 4.513184 2.163684 3.448209 5.519643 5.872766 1.089777 3.948538 6.703893 6.818580 2.190047 3.459165 8.409884 9.910370 3.063333 5.758346 6.365280 0.000000 5.422253 4.505192 5.576304 8.097399 6.846066 4.586502 4.249357 2.914435 3.443708 2.161542 5.363771 3.122883 3.947402 1.088556 5.486545 4.521022 3.400494 2.167610 8.002857 9.281060 5.303506 6.356755 2.619124 5.037087 0.000000 7.881657 2.600462 6.177220 9.828987 8.962519 5.398610 5.741860 4.747869 3.888133 3.396458 7.065271 5.414653 3.455953 2.168920 7.547809 6.809615 2.167275 1.089698 9.961674 11.345784 5.968680 7.881777 5.090152 4.352171 2.498831 0.000000 6.591921 5.460751 0.984200 5.266177 5.534976 1.994226 2.644202 3.433832 2.666773 3.447643 3.325675 4.552653 3.367386 4.581221 4.485483 4.964224 4.499952 5.028204 5.841511 7.259675 2.848923 3.408316 5.368249 3.467526 5.381507 6.050064 0.000000 2.492750 10.254013 6.424513 3.196342 1.025128 5.944338 4.497851 4.759998 6.810891 6.228807 3.378909 3.997981 8.189934 7.215086 2.091867 2.596179 8.931272 8.546269 2.102142 2.532273 6.312962 3.749129 4.680298 8.792657 7.116042 9.376338 6.362004 0.000000 4.996744 12.169051 7.555261 3.132336 2.763041 7.472458 6.263812 6.907945 8.624510 8.331311 4.933682 6.397440 9.956397 9.456699 4.133659 5.048025 10.892532 10.707678 2.176477 1.098730 7.728557 4.728811 7.169453 10.363248 9.488704 11.612749 7.499312 2.604090 0.000000 6.099276 12.359172 7.506200 2.555133 3.380047 7.458094 6.462982 7.363576 8.781450 8.720074 5.089139 7.099526 10.056084 9.960475 4.655343 5.826948 11.131991 11.124235 2.142774 1.104524 7.469547 4.567273 7.994897 10.317508 10.138129 12.098789 7.654998 3.612899 1.767665 0.000000 4.914466 12.206801 7.855913 3.130694 2.765869 7.509942 6.287949 6.905318 8.655134 8.337391 4.966924 6.367519 9.997503 9.452688 4.132233 5.011385 10.922103 10.717008 2.176385 1.098766 7.568609 4.793013 7.123236 10.420197 9.466621 11.615675 7.987784 2.601773 1.777927 1.767552 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6508832 0.1568439 0.1276980</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-10.02091 -9.99470 -9.97290 -9.97257 -9.96703 -9.92440 -9.92333 -9.92293 -9.92180 -9.92121 -9.92021 -9.91903 -9.91626 -9.91131 -9.91123 -9.20962 -7.03464 -7.02142 -7.02126 -1.14271 -0.99489 -0.95367 -0.88268 -0.83535 -0.81946 -0.78372 -0.73493 -0.71579 -0.69747 -0.68910 -0.65699 -0.63081 -0.60373 -0.56756 -0.55809 -0.54741 -0.52996 -0.50758 -0.49467 -0.46681 -0.45612 -0.45235 -0.43752 -0.42610 -0.42353 -0.42143 -0.41572 -0.41240 -0.40425 -0.39788 -0.38290 -0.38115 -0.36654 -0.36097 -0.35970 -0.34692 -0.34200 -0.33630 -0.32887 -0.31452 -0.30925 -0.29452 -0.29174 -0.27827 -0.25062 -0.24212 -0.23397 -0.22366 -0.22038 -0.19197</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.07628 -0.06719 -0.04253 -0.03330 0.00329 0.00464 0.05306 0.05373 0.06957 0.07496 0.09395 0.09960 0.11206 0.12325 0.12525 0.12835 0.13392 0.14233 0.14649 0.15049 0.16373 0.17403 0.17706 0.18179 0.19376 0.20272 0.21066 0.21688 0.22654 0.23863 0.24376 0.25137 0.25599 0.26221 0.26447 0.26747 0.27105 0.28259 0.28883 0.29378 0.30830 0.31434 0.31758 0.32189 0.32295 0.33814 0.34396 0.34662 0.35674 0.35949 0.36890 0.37121 0.37910 0.38441 0.38805 0.39514 0.39858 0.40817 0.41572 0.42237 0.42314 0.44258 0.44940 0.45681 0.47063 0.48740 0.49515 0.50180 0.51514 0.52279 0.52780 0.52842 0.54085 0.54782 0.57454 0.59261 0.59539 0.60656 0.62063 0.63477 0.64867 0.65718 0.66672 0.68240 0.68884 0.70604 0.71355 0.72126 0.74402 0.75993 0.76638 0.79629 0.80373 0.83008 0.84522 0.85930 0.86769 0.88873 0.90297 0.91031 0.91624 0.92961 0.94538 0.96197 0.96930 0.98680 0.99866 1.01464 1.02880 1.04714 1.04897 1.06570 1.09773 1.11755 1.13185 1.14736 1.16163 1.18508 1.20626 1.21939 1.22053 1.24578 1.28481 1.35770 1.37586 1.43094 1.43824 1.47420 1.67158 1.68223 1.94617 5.85461 5.88849 5.91267 8.88328 22.24151 22.40277 22.41910 22.50103 22.56158 22.60352 22.60694 22.61153 22.65097 22.66460 22.70899 22.72459 22.75649 22.80031 22.82834 31.48881 41.49953 41.53378 52.99301 217.80548</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="230">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="230">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="230">-100.72837 -24.28502 -18.76609 -18.75419 -14.04905 -10.02091 -9.99470 -9.97290 -9.97257 -9.96703 -9.92440 -9.92333 -9.92293 -9.92180 -9.92121 -9.92021 -9.91903 -9.91626 -9.91131 -9.91123 -9.20962 -7.03464 -7.02142 -7.02126 -1.14271 -0.99489 -0.95367 -0.88268 -0.83535 -0.81946 -0.78372 -0.73493 -0.71579 -0.69747 -0.68910 -0.65699 -0.63081 -0.60373 -0.56756 -0.55809 -0.54741 -0.52996 -0.50758 -0.49467 -0.46681 -0.45612 -0.45235 -0.43752 -0.42610 -0.42353 -0.42143 -0.41572 -0.41240 -0.40425 -0.39788 -0.38290 -0.38115 -0.36654 -0.36097 -0.35970 -0.34692 -0.34200 -0.33630 -0.32887 -0.31452 -0.30925 -0.29452 -0.29174 -0.27827 -0.25062 -0.24212 -0.23397 -0.22366 -0.22038 -0.19197 -0.07628 -0.06719 -0.04253 -0.03330 0.00329 0.00464 0.05306 0.05373 0.06957 0.07496 0.09395 0.09960 0.11206 0.12325 0.12525 0.12835 0.13392 0.14233 0.14649 0.15049 0.16373 0.17403 0.17706 0.18179 0.19376 0.20272 0.21066 0.21688 0.22654 0.23863 0.24376 0.25137 0.25599 0.26221 0.26447 0.26747 0.27105 0.28259 0.28883 0.29378 0.30830 0.31434 0.31758 0.32189 0.32295 0.33814 0.34396 0.34662 0.35674 0.35949 0.36890 0.37121 0.37910 0.38441 0.38805 0.39514 0.39858 0.40817 0.41572 0.42237 0.42314 0.44258 0.44940 0.45681 0.47063 0.48740 0.49515 0.50180 0.51514 0.52279 0.52780 0.52842 0.54085 0.54782 0.57454 0.59261 0.59539 0.60656 0.62063 0.63477 0.64867 0.65718 0.66672 0.68240 0.68884 0.70604 0.71355 0.72126 0.74402 0.75993 0.76638 0.79629 0.80373 0.83008 0.84522 0.85930 0.86769 0.88873 0.90297 0.91031 0.91624 0.92961 0.94538 0.96197 0.96930 0.98680 0.99866 1.01464 1.02880 1.04714 1.04897 1.06570 1.09773 1.11755 1.13185 1.14736 1.16163 1.18508 1.20626 1.21939 1.22053 1.24578 1.28481 1.35770 1.37586 1.43094 1.43824 1.47420 1.67158 1.68223 1.94617 5.85461 5.88849 5.91267 8.88328 22.24151 22.40277 22.41910 22.50103 22.56158 22.60352 22.60694 22.61153 22.65097 22.66460 22.70899 22.72459 22.75649 22.80031 22.82834 31.48881 41.49953 41.53378 52.99301 217.80548</array>
                     <matrix cols="230"
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                        <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">16  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">17  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">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="230">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   Cl 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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">0.74381 1.22405 0.97445 1.00954 1.08587 0.92904 1.79725 1.78934 1.80249 0.22723 0.22789 0.22756 0.85892 0.75846 0.91789 0.81301 0.65833 0.96281 1.13091 0.86137 1.02382 0.90437 1.15088 1.40655 1.39184 0.32693 0.47533 0.49595 1.13230 0.85951 0.94534 0.89089 1.35409 1.13095 0.97702 0.55515 0.38743 0.18152 1.13242 0.85926 0.97098 0.83940 1.29224 1.11376 1.01409 0.38260 0.24447 0.36501 1.15915 0.83112 0.82131 0.75817 0.95996 0.99549 1.15881 0.14220 0.16959 0.48236 1.17435 0.81393 0.73509 0.63881 0.88674 0.84428 0.85633 0.09359 0.12087 0.16092 1.17433 0.81362 0.75080 0.43056 0.93580 0.89948 0.77500 -0.11444 -0.12245 0.22489 1.17430 0.81370 0.75298 0.43540 0.91456 0.92939 0.78790 -0.06284 -0.21488 0.21438 1.17436 0.81368 0.75431 0.40599 0.92491 0.90965 0.76743 -0.08803 -0.13066 0.21675 1.17430 0.81371 0.75254 0.43719 0.91737 0.92270 0.79077 -0.06221 -0.14444 0.21677 1.17428 0.81388 0.74429 0.62076 0.93307 0.95169 0.76544 0.10099 0.21699 0.21757 1.17428 0.81397 0.74494 0.53810 0.90296 0.95540 0.79206 0.10863 0.17464 0.22576 1.17427 0.81401 0.74482 0.58833 0.92525 0.94726 0.78848 0.14662 0.23067 0.23593 1.17432 0.81402 0.74939 0.54045 0.91965 0.94946 0.76840 0.02866 0.16895 0.23684 1.17433 0.81399 0.76119 0.26369 0.82243 0.93704 0.82935 -0.08599 -0.39518 0.18564 1.17429 0.81386 0.73582 0.72928 0.90788 0.82626 0.87857 0.22570 -0.03878 0.26933 1.17443 0.81396 0.78465 0.26647 0.72324 0.95872 0.84424 0.01198 -0.12346 0.18532 1.17431 0.81412 0.74868 0.54388 0.94073 0.91346 0.79086 0.13289 0.10604 0.25180 1.17452 0.81414 0.79635 0.21646 0.92048 0.83845 0.74075 0.03534 0.07660 0.14617 1.17415 0.81428 0.72473 0.72208 0.87429 0.95195 0.93270 0.14987 0.26603 0.20963 0.50779 0.23769 0.49737 0.16340 0.51433 0.22075 0.51010 0.20155 0.51860 0.23411 0.51174 0.23044 0.48867 0.16722 0.49008 0.19774 0.50679 0.24778 0.50314 0.23053 0.50682 0.24697</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6411 3.6110 -0.9142</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5662</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.7861 -126.9879 -120.3993</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3958 -1.1144 0.1567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9384 -8.2635 -1.6749 2.3958 -1.1144 0.1567</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">129.2165 -10.4605 -12.1674 -73.2386 35.9446 -11.6050 -29.2953 -30.5033 -2.3387 7.3769</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7267.3136 -2018.2060 -172.2561 -229.2651 -5.1696 -164.0298 32.2757 1.1589 64.5418 -1620.4513 -1337.3900 -345.2349 24.6616 -14.9271 -41.7150</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="Cl"
                                 id="a1"
                                 x3="2.892215"
                                 y3="3.113727"
                                 z3="-0.244366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.902402"
                                 y3="-0.616748"
                                 z3="0.053902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.866128"
                                 y3="-2.75718"
                                 z3="-0.605898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.137454"
                                 y3="-2.056476"
                                 z3="0.284067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.811189"
                                 y3="0.256981"
                                 z3="0.025968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.95439"
                                 y3="-1.619278"
                                 z3="0.323524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.150992"
                                 y3="-0.569056"
                                 z3="0.175415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.423851"
                                 y3="0.728511"
                                 z3="0.045381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.226651"
                                 y3="-0.777271"
                                 z3="0.185783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.895779"
                                 y3="0.604883"
                                 z3="0.050665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.534922"
                                 y3="-0.773262"
                                 z3="0.174834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.411577"
                                 y3="1.856905"
                                 z3="-0.079843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.560144"
                                 y3="-1.212226"
                                 z3="0.189406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.913424"
                                 y3="1.575212"
                                 z3="-0.069095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.40051"
                                 y3="0.355552"
                                 z3="0.041481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.79953"
                                 y3="1.643597"
                                 z3="-0.078302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.550005"
                                 y3="-0.216908"
                                 z3="0.058455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.264912"
                                 y3="1.156542"
                                 z3="-0.064809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.607007"
                                 y3="-0.891369"
                                 z3="0.144366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.105262"
                                 y3="-0.600976"
                                 z3="0.086872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.906503"
                                 y3="-2.11137"
                                 z3="1.312573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.977387"
                                 y3="-1.767049"
                                 z3="0.268188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.01326"
                                 y3="2.87045"
                                 z3="-0.17691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.831935"
                                 y3="-2.267424"
                                 z3="0.280517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.676508"
                                 y3="2.639662"
                                 z3="-0.167392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.087716"
                                 y3="1.870969"
                                 z3="-0.157869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.860245"
                                 y3="-2.407992"
                                 z3="-1.534314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.303203"
                                 y3="1.150343"
                                 z3="-0.080987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.385559"
                                 y3="-0.123622"
                                 z3="-0.870237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.649539"
                                 y3="-1.551093"
                                 z3="0.181786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.415487"
                                 y3="0.071062"
                                 z3="0.908238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C15H11ClFNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.61740319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11ClFNO2/c1-7(19)18-14-6-12-10(5-13(14)16)9-3-2-8(17)4-11(9)15(12)20/h2-6,15,18,20H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,14,13,12,11,19,17,10,8,9,7,16,15,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s1s12s15;s2s13;s14s17;s4s5;s19;s6;s11;s12;s13;s14;s18;s3;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 9.557756 0.000000 6.980215 5.511882 0.000000 5.344237 10.145171 5.130191 0.000000 3.013071 9.752848 5.600153 2.350563 0.000000 6.125374 5.055748 1.471882 5.110731 5.130266 0.000000 4.610142 6.054802 2.536311 4.256302 3.755225 1.531918 0.000000 4.095058 5.641305 3.573488 5.349638 4.261253 2.423004 1.425143 0.000000 6.444197 3.681618 2.529392 6.492138 6.127865 1.531861 2.386765 2.353121 0.000000 5.413523 4.188725 3.576972 6.598274 5.717616 2.430547 2.362831 1.477121 1.427614 0.000000 4.138436 7.439954 3.210999 2.903746 2.502988 2.633349 1.398915 2.471613 3.761591 3.699245 0.000000 2.785720 6.782564 4.816539 5.415639 3.758765 3.756650 2.453232 1.409572 3.737604 2.628400 2.871331 0.000000 7.780423 2.420563 3.205794 7.744336 7.518101 2.640765 3.766484 3.691009 1.402642 2.468045 5.113962 5.026593 0.000000 6.008593 3.708613 4.821743 7.939066 6.853262 3.767856 3.748109 2.632107 2.463899 1.411199 5.036131 3.336930 2.873132 0.000000 2.816206 8.359657 4.558412 2.982231 1.414204 3.903185 2.435809 2.848881 4.765997 4.303528 1.428721 2.494922 6.165161 5.453228 0.000000 1.839245 8.027851 5.172130 4.391781 2.445475 4.288577 2.770899 2.407509 4.705366 3.840686 2.444443 1.404249 6.078939 4.713459 1.426389 0.000000 8.159134 1.410273 4.523859 8.882953 8.374676 3.868508 4.715619 4.233100 2.393365 2.778545 6.111417 5.379324 1.409834 2.430301 6.974070 6.617913 0.000000 7.422081 2.416614 5.211692 9.002497 8.126553 4.337688 4.747168 3.866407 2.820804 2.435252 6.117160 4.728666 2.484429 1.414858 6.714219 6.083984 1.408132 0.000000 4.374062 10.513386 5.830897 1.263911 1.402160 5.611692 4.467765 5.286146 6.834736 6.673364 3.074505 5.020450 8.173576 7.917479 2.536539 3.789137 9.182219 9.107615 0.000000 4.922643 12.007720 7.330036 2.455532 2.450014 7.136640 5.955014 6.663225 8.334365 8.091482 4.574432 6.203791 9.685258 9.278838 3.826512 4.858469 10.662225 10.519144 1.527220 0.000000 6.644995 5.364434 2.024656 5.148043 5.433328 1.105742 2.188643 3.147007 2.189125 3.154221 3.007581 4.407194 3.018571 4.419007 4.317142 4.832900 4.293821 4.884193 5.766447 7.276571 0.000000 4.992154 7.966191 3.135278 2.179428 2.741933 2.936020 2.186210 3.470362 4.319767 4.546955 1.091835 3.963071 5.565815 5.933339 2.176204 3.432812 6.712211 6.901056 2.774356 4.293245 3.086442 0.000000 2.890003 6.870872 5.712056 6.441745 4.614721 4.620004 3.460246 2.197358 4.295883 2.971366 3.964318 1.093321 5.437983 3.202303 3.474388 2.169252 5.514577 4.610077 5.946177 7.016614 5.280441 5.055918 0.000000 8.628238 2.657615 3.133944 7.972181 8.053246 2.949951 4.331191 4.543782 2.192366 3.471553 5.571970 5.928520 1.093441 3.966326 6.766130 6.865729 2.183930 3.468467 8.551480 10.077819 3.106066 5.830845 6.433702 0.000000 5.589395 4.589071 5.709262 8.287799 6.914100 4.620094 4.290471 2.961796 3.464468 2.190300 5.431511 3.186949 3.968018 1.094918 5.571077 4.586393 3.423594 2.175591 8.100307 9.364074 5.281621 6.423985 2.699668 5.061139 0.000000 8.076585 2.626271 6.280311 10.036130 9.045953 5.431202 5.788684 4.806055 3.913689 3.440192 7.138766 5.499864 3.458348 2.196110 7.642627 6.891458 2.166832 1.093651 10.085114 11.465303 5.958503 7.958165 5.198007 4.346891 2.530791 0.000000 6.799581 5.581606 0.991929 5.329828 5.599898 2.020518 2.706928 3.538859 2.735881 3.558357 3.366059 4.682132 3.419140 4.714693 4.555527 5.060607 4.577345 5.143647 5.916837 7.376438 2.862672 3.422277 5.519738 3.484869 5.535892 6.170544 0.000000 2.423315 10.358339 6.501251 3.231784 1.025483 5.956233 4.501437 4.747521 6.813652 6.224327 3.380692 3.955248 8.215053 7.229134 2.065656 2.551801 8.959248 8.568133 2.076456 2.518474 6.302525 3.747336 4.622941 8.831325 7.137360 9.418842 6.437011 0.000000 4.803707 12.332526 7.719616 3.181560 2.752349 7.585308 6.337320 6.923334 8.701298 8.364171 5.004287 6.343160 10.061060 9.486778 4.116000 4.978141 10.975324 10.757327 2.186802 1.105663 7.867018 4.840335 7.074699 10.503205 9.500042 11.667129 7.626338 2.565562 0.000000 6.004968 12.587318 7.652473 2.564458 3.368922 7.605555 6.572332 7.432902 8.909857 8.814073 5.173429 7.113021 10.215308 10.064144 4.659316 5.813456 11.279408 11.247993 2.146758 1.099076 7.660702 4.677938 7.982412 10.506387 10.230323 12.230659 7.750879 3.587771 1.792795 0.000000 4.795806 12.366623 7.956977 3.178906 2.755963 7.583813 6.339612 6.924832 8.713676 8.372428 5.007063 6.341331 10.083490 9.499802 4.117310 4.975257 11.002140 10.779426 2.186407 1.105676 7.651016 4.846137 7.071254 10.529588 9.508894 11.691874 8.065237 2.570050 1.789349 1.792736 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6394628 0.1513342 0.1234174</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 219 219 219 219 219 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9078 LenP2D= 29364.</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= 230 RedAO= T EigKep= 2.40D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 219 219 219 219 219 MxSgAt= 31 MxSgA2= 31.</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">-1341.77263753934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1341.71852455362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054112985722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.01470761057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296183056952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.01626548943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001557878859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.11745877747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101193288036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13071232834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013253550871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13134529427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000632965935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13147473678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129442513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13149049181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015755028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13155175154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061259725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13155147008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000281458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13155205320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000583125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13155222615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13155224734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13155224822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13155224830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13155224830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.13155224830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1342.13155225</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.337700653129e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.285636292775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.040400640359e+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=359206047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180072 IEndB=      180072 NGot=   939524096 MDV=   586481130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481130 LenY=   586427789</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=  26565 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">1.03910067e+00 1.42066547e+00 -3.59662370e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">17 9 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030413048 0.038396094 -0.004408658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057575588 -0.017241127 0.001003609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002437041 -0.031466687 -0.016641396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025340075 -0.067450943 0.013272905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001090328 -0.002651247 0.000515265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000319122 0.012719518 0.014026140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017420641 0.009182157 0.004755469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007319431 -0.015709053 0.002413742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015016357 0.008555320 0.005224574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010432148 -0.010298145 0.001643627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008648311 -0.013704653 0.000964785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002938939 0.007146197 -0.001189882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005792420 -0.002119578 0.000120984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005005164 0.008916721 -0.001212265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014877179 -0.007898406 -0.000243405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024137709 -0.021538907 0.002599986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037707015 0.004678286 -0.000695351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002202215 0.010536716 -0.000795148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014761419 0.066937905 -0.012996427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018920828 -0.006127418 0.000788414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000707548 0.005962386 -0.003421988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001025015 0.007455042 -0.000360145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000457003 0.003183749 -0.000341359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002908634 -0.001967207 0.000324408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000163928 0.004518899 -0.000449842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004330569 -0.000701537 0.000010321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048843 0.002814290 -0.004060371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000914152 -0.000772568 0.000664334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000837918 0.003393197 -0.004069151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003511766 0.000625815 -0.000046181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000690508 0.004625182 0.002603005</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067450943</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015792329</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15048669125</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15059464342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107952162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15059378618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000857239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15059546223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001676050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15065037286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054910631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15065020616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000166701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15065056684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000360688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15065075442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15065078236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15065078307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15065078317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15065078317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1342.15065078</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.336683723260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.238990320804e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.017555786710e+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=359206047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180072 IEndB=      180072 NGot=   939524096 MDV=   586481130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481130 LenY=   586427789</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=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="230">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.336683723260D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1975.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 09:00:39 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl F O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.007942 -0.167950 -0.414186 -0.214244 -0.478157 -0.324900 0.232399 0.255125 0.251621 0.181300 -0.538960 -0.430738 -0.595624 -0.350129 0.693514 -0.522226 0.360439 -0.416764 0.240745 -0.819714 0.254522 0.339236 0.264915 0.288352 0.247283 0.257816 0.344113 0.312177 0.245437 0.266330 0.246212</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">17  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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="230">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   Cl 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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">0.74383 1.22402 0.97481 1.00987 1.08700 0.93482 1.79567 1.78918 1.80262 0.22775 0.22843 0.22785 0.83387 0.74948 0.91596 0.82447 0.71259 0.98075 1.13099 0.86132 1.02606 0.91635 1.12013 1.40088 1.39480 0.35692 0.48701 0.50830 1.13240 0.85942 0.95136 0.90727 1.35289 1.09387 0.97884 0.56026 0.38885 0.19960 1.13252 0.85919 0.97418 0.86399 1.29724 1.06961 1.01031 0.41244 0.24833 0.38191 1.15914 0.83112 0.82331 0.74580 0.96470 1.00096 1.15838 0.12868 0.15487 0.47805 1.17439 0.81392 0.73360 0.64764 0.87993 0.82293 0.86608 0.10311 0.10041 0.17792 1.17435 0.81367 0.74998 0.44846 0.92664 0.89874 0.77255 -0.11647 -0.11667 0.22419 1.17432 0.81373 0.75122 0.46130 0.90792 0.92127 0.78879 -0.06436 -0.20659 0.21817 1.17438 0.81372 0.75241 0.43126 0.91507 0.90623 0.76897 -0.07650 -0.12718 0.21778 1.17433 0.81374 0.75126 0.45971 0.90939 0.91943 0.78682 -0.06958 -0.15095 0.21731 1.17431 0.81390 0.74549 0.61882 0.92121 0.94929 0.76477 0.11879 0.21503 0.21856 1.17431 0.81400 0.74646 0.54548 0.89694 0.95196 0.78638 0.11671 0.17031 0.22644 1.17430 0.81403 0.74584 0.59234 0.91432 0.94784 0.78192 0.13922 0.21526 0.23430 1.17436 0.81404 0.74929 0.55149 0.90884 0.94353 0.76599 0.03525 0.16727 0.23934 1.17434 0.81403 0.76179 0.27729 0.82697 0.92898 0.82541 -0.08285 -0.40008 0.18774 1.17445 0.81386 0.73457 0.76887 0.88171 0.78913 0.86817 0.18606 -0.04613 0.26657 1.17454 0.81397 0.78142 0.32226 0.69581 0.94691 0.83797 0.00684 -0.12645 0.19452 1.17435 0.81413 0.75029 0.55142 0.93735 0.90813 0.78201 0.11947 0.09638 0.24945 1.17458 0.81417 0.79485 0.24769 0.90602 0.83202 0.72798 0.05711 0.06694 0.16084 1.17418 0.81430 0.72474 0.72727 0.86277 0.95128 0.92753 0.14967 0.26152 0.20334 0.50989 0.23014 0.50067 0.15774 0.51125 0.22185 0.50766 0.20420 0.51498 0.23924 0.50925 0.23304 0.48689 0.17106 0.48846 0.19301 0.50458 0.25479 0.50469 0.22545 0.50453 0.25433</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl F O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.062945 -0.202759 -0.424749 -0.249720 -0.445011 -0.319936 0.224560 0.234227 0.223854 0.188544 -0.540165 -0.428998 -0.559364 -0.349404 0.686372 -0.437248 0.352227 -0.382986 0.217810 -0.796613 0.259968 0.341597 0.266902 0.288139 0.245781 0.257715 0.342050 0.318532 0.240624 0.269855 0.241139</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">9.39091728e-01 1.57557962e+00 -2.81722362e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3869 4.0047 -0.7161</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7168</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.6193 -128.8506 -120.7474</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1164 -0.5101 0.2935</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7865 -7.4448 0.6583 3.1164 -0.5101 0.2935</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">132.6477 -2.8229 -10.9858 -83.5152 49.3536 -8.6151 -30.5414 -30.7164 -3.6794 6.8566</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7762.7936 -2078.4607 -167.0369 -212.0163 -3.5263 -168.0244 32.0396 0.4277 57.1198 -1706.4110 -1388.1710 -347.5550 17.3840 -9.4076 -44.1206</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">-1342.1506508</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.757E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.352E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.0455621,-5.5350246,0.4894625,2.3170041,-0.3792476,0.2181847</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H11Cl1F1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9390917 1.5755796 -0.2817224</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.89221488"
                        y3="3.11372734"
                        z3="-0.24436576">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000047183 0.000057957 -0.000000208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000023047 -0.000017796 -0.000012852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000021986 -0.000023139 0.000001952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000039386 -0.000035977 0.000067335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000143277 0.000086379 0.000057504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000034597 -0.000307924 -0.000049514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000056432 0.000124535 0.000043792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000023489 0.000042654 -0.000012097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000575 0.000078621 0.000056121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006759 -0.000068134 0.000010141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000088072 -0.000003584 0.000029900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000095644 -0.000141045 0.000044548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000144447 0.000116628 -0.000014857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000062777 0.000051127 0.000001767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000065897 -0.000074132 -0.000016541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000162895 0.000060412 -0.000026734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000275242 -0.000074853 0.000021165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000170201 0.000021216 0.000004405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000078843 -0.000109195 -0.000170840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011948 0.000011462 0.000036501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002137 0.000074867 -0.000091926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003378 0.000019100 -0.000010361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012246 0.000061188 -0.000012386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000042039 -0.000057643 0.000000407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014561 0.000037982 -0.000010761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000044245 0.000033639 -0.000005583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000021967 0.000010234 0.000030587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000028828 -0.000028306 0.000022335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000440 0.000033976 -0.000030927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000032493 -0.000017450 0.000003203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000016069 0.000037200 0.000033925</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.90240204"
                        y3="-0.61674803"
                        z3="0.05390195"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.86612797"
                        y3="-2.75718042"
                        z3="-0.60589777"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.13745388"
                        y3="-2.05647644"
                        z3="0.28406733"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.81118911"
                        y3="0.25698064"
                        z3="0.02596818"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95438955"
                        y3="-1.61927809"
                        z3="0.32352383"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1509922"
                        y3="-0.56905552"
                        z3="0.17541475"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.42385064"
                        y3="0.72851117"
                        z3="0.04538098"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.22665074"
                        y3="-0.77727065"
                        z3="0.1857825"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.89577946"
                        y3="0.604883"
                        z3="0.05066465"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53492227"
                        y3="-0.77326168"
                        z3="0.17483379"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.41157693"
                        y3="1.85690524"
                        z3="-0.07984272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.56014447"
                        y3="-1.21222637"
                        z3="0.18940631"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.91342433"
                        y3="1.5752125"
                        z3="-0.06909454"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.40050974"
                        y3="0.35555194"
                        z3="0.04148135"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.79953"
                        y3="1.64359678"
                        z3="-0.07830182"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.55000506"
                        y3="-0.21690787"
                        z3="0.05845477"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.26491223"
                        y3="1.15654206"
                        z3="-0.06480902"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.60700728"
                        y3="-0.89136898"
                        z3="0.14436622"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.10526223"
                        y3="-0.60097625"
                        z3="0.08687172"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.90650335"
                        y3="-2.11136961"
                        z3="1.31257318"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.97738742"
                        y3="-1.76704942"
                        z3="0.2681884"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.01326006"
                        y3="2.87045017"
                        z3="-0.17691043"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.83193538"
                        y3="-2.26742367"
                        z3="0.28051671"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.67650786"
                        y3="2.63966245"
                        z3="-0.16739229"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.087716"
                        y3="1.87096919"
                        z3="-0.15786891"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.8602453"
                        y3="-2.40799158"
                        z3="-1.53431391"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.30320343"
                        y3="1.15034342"
                        z3="-0.0809868"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.3855592"
                        y3="-0.12362166"
                        z3="-0.87023694"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.64953874"
                        y3="-1.55109312"
                        z3="0.18178608"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.41548702"
                        y3="0.07106247"
                        z3="0.90823823"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.61740319999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H11ClFNO2/c1-7(19)18-14-6-12-10(5-13(14)16)9-3-2-8(17)4-11(9)15(12)20/h2-6,15,18,20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,14,13,12,11,19,17,10,8,9,7,16,15,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s1s12s15;s2s13;s14s17;s4s5;s19;s6;s11;s12;s13;s14;s18;s3;s5;s20;s20;s20;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251978</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H11ClFNO2)]</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="Cl"
                        id="a1"
                        x3="2.89222"
                        y3="3.11373"
                        z3="-0.24437"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.9024"
                        y3="-0.61675"
                        z3="0.0539"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.86613"
                        y3="-2.75718"
                        z3="-0.6059"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.13745"
                        y3="-2.05648"
                        z3="0.28407"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.81119"
                        y3="0.25698"
                        z3="0.02597"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95439"
                        y3="-1.61928"
                        z3="0.32352"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.15099"
                        y3="-0.56906"
                        z3="0.17542"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.42385"
                        y3="0.72851"
                        z3="0.04538"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.22665"
                        y3="-0.77727"
                        z3="0.18578"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.89578"
                        y3="0.60488"
                        z3="0.05067"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53492"
                        y3="-0.77326"
                        z3="0.17483"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.41158"
                        y3="1.85691"
                        z3="-0.07984"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.56014"
                        y3="-1.21223"
                        z3="0.18941"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.91342"
                        y3="1.57521"
                        z3="-0.0691"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.40051"
                        y3="0.35555"
                        z3="0.04148"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.79953"
                        y3="1.6436"
                        z3="-0.0783"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.55001"
                        y3="-0.21691"
                        z3="0.05846"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.26491"
                        y3="1.15654"
                        z3="-0.06481"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.60701"
                        y3="-0.89137"
                        z3="0.14437"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.10526"
                        y3="-0.60098"
                        z3="0.08687"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9065"
                        y3="-2.11137"
                        z3="1.31257"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.97739"
                        y3="-1.76705"
                        z3="0.26819"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.01326"
                        y3="2.87045"
                        z3="-0.17691"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.83194"
                        y3="-2.26742"
                        z3="0.28052"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.67651"
                        y3="2.63966"
                        z3="-0.16739"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.08772"
                        y3="1.87097"
                        z3="-0.15787"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.86025"
                        y3="-2.40799"
                        z3="-1.53431"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3032"
                        y3="1.15034"
                        z3="-0.08099"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.38556"
                        y3="-0.12362"
                        z3="-0.87024"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.64954"
                        y3="-1.55109"
                        z3="0.18179"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.41549"
                        y3="0.07106"
                        z3="0.90824"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
               </bondArray>
               <formula concise="C15H11ClFNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.61740319999984</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/C15H11ClFNO2/c1-7(19)18-14-6-12-10(5-13(14)16)9-3-2-8(17)4-11(9)15(12)20/h2-6,15,18,20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,14,13,12,11,19,17,10,8,9,7,16,15,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s1s12s15;s2s13;s14s17;s4s5;s19;s6;s11;s12;s13;s14;s18;s3;s5;s20;s20;s20;/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-2020.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=000251978-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">000251978</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 19 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 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 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="31">3 1 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000269 0.000080 0.009937 0.003957</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">-1.827271e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1542.6002387264</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="Cl"
                                 id="a1"
                                 x3="2.892215"
                                 y3="3.113727"
                                 z3="-0.244366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.902402"
                                 y3="-0.616748"
                                 z3="0.053902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.866128"
                                 y3="-2.75718"
                                 z3="-0.605898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.137454"
                                 y3="-2.056476"
                                 z3="0.284067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.811189"
                                 y3="0.256981"
                                 z3="0.025968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.95439"
                                 y3="-1.619278"
                                 z3="0.323524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.150992"
                                 y3="-0.569056"
                                 z3="0.175415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.423851"
                                 y3="0.728511"
                                 z3="0.045381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.226651"
                                 y3="-0.777271"
                                 z3="0.185783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.895779"
                                 y3="0.604883"
                                 z3="0.050665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.534922"
                                 y3="-0.773262"
                                 z3="0.174834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.411577"
                                 y3="1.856905"
                                 z3="-0.079843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.560144"
                                 y3="-1.212226"
                                 z3="0.189406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.913424"
                                 y3="1.575212"
                                 z3="-0.069095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.40051"
                                 y3="0.355552"
                                 z3="0.041481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.79953"
                                 y3="1.643597"
                                 z3="-0.078302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.550005"
                                 y3="-0.216908"
                                 z3="0.058455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.264912"
                                 y3="1.156542"
                                 z3="-0.064809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.607007"
                                 y3="-0.891369"
                                 z3="0.144366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.105262"
                                 y3="-0.600976"
                                 z3="0.086872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.906503"
                                 y3="-2.11137"
                                 z3="1.312573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.977387"
                                 y3="-1.767049"
                                 z3="0.268188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.01326"
                                 y3="2.87045"
                                 z3="-0.17691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.831935"
                                 y3="-2.267424"
                                 z3="0.280517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.676508"
                                 y3="2.639662"
                                 z3="-0.167392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.087716"
                                 y3="1.870969"
                                 z3="-0.157869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.860245"
                                 y3="-2.407992"
                                 z3="-1.534314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.303203"
                                 y3="1.150343"
                                 z3="-0.080987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.385559"
                                 y3="-0.123622"
                                 z3="-0.870237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.649539"
                                 y3="-1.551093"
                                 z3="0.181786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.415487"
                                 y3="0.071062"
                                 z3="0.908238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C15H11ClFNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.61740319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11ClFNO2/c1-7(19)18-14-6-12-10(5-13(14)16)9-3-2-8(17)4-11(9)15(12)20/h2-6,15,18,20H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,14,13,12,11,19,17,10,8,9,7,16,15,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s1s12s15;s2s13;s14s17;s4s5;s19;s6;s11;s12;s13;s14;s18;s3;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 9.557756 0.000000 6.980215 5.511882 0.000000 5.344236 10.145171 5.130191 0.000000 3.013070 9.752847 5.600153 2.350563 0.000000 6.125374 5.055748 1.471882 5.110731 5.130266 0.000000 4.610142 6.054801 2.536310 4.256302 3.755225 1.531918 0.000000 4.095058 5.641304 3.573488 5.349638 4.261253 2.423004 1.425143 0.000000 6.444198 3.681617 2.529391 6.492138 6.127865 1.531860 2.386765 2.353121 0.000000 5.413523 4.188725 3.576971 6.598273 5.717616 2.430547 2.362830 1.477120 1.427614 0.000000 4.138436 7.439954 3.210999 2.903746 2.502989 2.633349 1.398915 2.471613 3.761591 3.699245 0.000000 2.785720 6.782564 4.816539 5.415639 3.758765 3.756650 2.453232 1.409572 3.737604 2.628399 2.871331 0.000000 7.780422 2.420564 3.205794 7.744336 7.518100 2.640764 3.766483 3.691008 1.402641 2.468045 5.113961 5.026592 0.000000 6.008593 3.708612 4.821742 7.939066 6.853261 3.767855 3.748108 2.632106 2.463899 1.411199 5.036131 3.336929 2.873131 0.000000 2.816205 8.359657 4.558412 2.982231 1.414204 3.903185 2.435810 2.848882 4.765997 4.303528 1.428722 2.494922 6.165161 5.453228 0.000000 1.839244 8.027851 5.172130 4.391781 2.445475 4.288577 2.770899 2.407510 4.705367 3.840686 2.444443 1.404249 6.078939 4.713459 1.426389 0.000000 8.159134 1.410273 4.523859 8.882953 8.374676 3.868508 4.715619 4.233100 2.393364 2.778546 6.111416 5.379324 1.409834 2.430300 6.974070 6.617913 0.000000 7.422081 2.416614 5.211692 9.002497 8.126553 4.337688 4.747168 3.866407 2.820804 2.435252 6.117160 4.728666 2.484429 1.414858 6.714219 6.083984 1.408132 0.000000 4.374062 10.513386 5.830896 1.263911 1.402160 5.611692 4.467764 5.286146 6.834736 6.673363 3.074505 5.020449 8.173575 7.917479 2.536538 3.789137 9.182219 9.107614 0.000000 4.922642 12.007720 7.330036 2.455531 2.450014 7.136640 5.955014 6.663225 8.334365 8.091481 4.574432 6.203791 9.685258 9.278837 3.826512 4.858469 10.662224 10.519144 1.527220 0.000000 6.644995 5.364434 2.024656 5.148042 5.433328 1.105742 2.188643 3.147007 2.189125 3.154221 3.007580 4.407195 3.018572 4.419007 4.317142 4.832900 4.293822 4.884193 5.766446 7.276571 0.000000 4.992153 7.966190 3.135277 2.179429 2.741933 2.936020 2.186210 3.470361 4.319767 4.546954 1.091835 3.963071 5.565814 5.933338 2.176204 3.432811 6.712211 6.901056 2.774356 4.293245 3.086441 0.000000 2.890003 6.870872 5.712055 6.441745 4.614720 4.620004 3.460246 2.197358 4.295884 2.971366 3.964318 1.093321 5.437982 3.202303 3.474388 2.169252 5.514577 4.610076 5.946176 7.016614 5.280441 5.055918 0.000000 8.628237 2.657615 3.133944 7.972181 8.053245 2.949951 4.331190 4.543782 2.192366 3.471553 5.571969 5.928519 1.093442 3.966326 6.766130 6.865729 2.183930 3.468467 8.551480 10.077819 3.106066 5.830845 6.433701 0.000000 5.589395 4.589071 5.709261 8.287799 6.914099 4.620093 4.290471 2.961796 3.464467 2.190300 5.431511 3.186949 3.968017 1.094918 5.571077 4.586393 3.423593 2.175591 8.100306 9.364073 5.281621 6.423984 2.699668 5.061139 0.000000 8.076585 2.626270 6.280310 10.036129 9.045953 5.431201 5.788684 4.806054 3.913689 3.440192 7.138766 5.499864 3.458348 2.196110 7.642628 6.891457 2.166832 1.093651 10.085113 11.465303 5.958504 7.958164 5.198007 4.346891 2.530791 0.000000 6.799581 5.581607 0.991929 5.329828 5.599898 2.020519 2.706928 3.538860 2.735882 3.558357 3.366059 4.682132 3.419140 4.714692 4.555527 5.060607 4.577345 5.143647 5.916837 7.376438 2.862672 3.422277 5.519738 3.484869 5.535892 6.170544 0.000000 2.423315 10.358339 6.501250 3.231784 1.025482 5.956233 4.501437 4.747520 6.813652 6.224326 3.380692 3.955248 8.215051 7.229133 2.065655 2.551800 8.959247 8.568133 2.076456 2.518474 6.302525 3.747335 4.622941 8.831324 7.137360 9.418841 6.437010 0.000000 4.803706 12.332526 7.719616 3.181559 2.752349 7.585308 6.337320 6.923334 8.701299 8.364170 5.004287 6.343159 10.061059 9.486778 4.116000 4.978141 10.975324 10.757326 2.186802 1.105663 7.867018 4.840335 7.074699 10.503205 9.500041 11.667129 7.626337 2.565562 0.000000 6.004968 12.587318 7.652473 2.564458 3.368923 7.605556 6.572332 7.432903 8.909858 8.814073 5.173430 7.113021 10.215308 10.064144 4.659316 5.813457 11.279408 11.247993 2.146759 1.099076 7.660702 4.677938 7.982412 10.506387 10.230323 12.230659 7.750879 3.587771 1.792794 0.000000 4.795806 12.366623 7.956977 3.178906 2.755963 7.583813 6.339612 6.924833 8.713677 8.372427 5.007063 6.341331 10.083490 9.499801 4.117310 4.975257 11.002139 10.779425 2.186407 1.105675 7.651015 4.846137 7.071254 10.529587 9.508894 11.691874 8.065237 2.570050 1.789349 1.792735 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H11ClFNO2</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="Cl"
                                 id="a1"
                                 x3="-2.822271"
                                 y3="2.835618"
                                 z3="0.132691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="6.193731"
                                 y3="-0.332028"
                                 z3="-0.035913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.305678"
                                 y3="-2.76148"
                                 z3="0.729293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.732975"
                                 y3="-2.421534"
                                 z3="-0.173629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.555914"
                                 y3="-0.083077"
                                 z3="-0.014208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.320239"
                                 y3="-1.660522"
                                 z3="-0.247496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.149728"
                                 y3="-0.678088"
                                 z3="-0.140263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.64007"
                                 y3="0.658026"
                                 z3="-0.066797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.535832"
                                 y3="-0.733539"
                                 z3="-0.149341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.116897"
                                 y3="0.629002"
                                 z3="-0.071505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.218221"
                                 y3="-0.970481"
                                 z3="-0.126726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.266078"
                                 y3="1.734759"
                                 z3="0.013429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.894514"
                                 y3="-1.081784"
                                 z3="-0.138844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.070147"
                                 y3="1.666828"
                                 z3="0.004082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.15449"
                                 y3="0.105079"
                                 z3="-0.038301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.637458"
                                 y3="1.432944"
                                 z3="0.025243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.818436"
                                 y3="-0.020353"
                                 z3="-0.05304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.44574"
                                 y3="1.335947"
                                 z3="0.013175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.276357"
                                 y3="-1.284105"
                                 z3="-0.081637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.790149"
                                 y3="-1.088294"
                                 z3="-0.031705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.303636"
                                 y3="-2.195997"
                                 z3="-1.214789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.595961"
                                 y3="-1.993668"
                                 z3="-0.176754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.066337"
                                 y3="2.77497"
                                 z3="0.066474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.233501"
                                 y3="-2.120269"
                                 z3="-0.186295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.765371"
                                 y3="2.717079"
                                 z3="0.058213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.220982"
                                 y3="2.104996"
                                 z3="0.073476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.277777"
                                 y3="-2.374498"
                                 z3="1.642195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.104264"
                                 y3="0.780586"
                                 z3="0.056581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.100119"
                                 y3="-0.589924"
                                 z3="0.905331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.272296"
                                 y3="-2.07454"
                                 z3="-0.08481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.143271"
                                 y3="-0.472834"
                                 z3="-0.879661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C15H11ClFNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.61740319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11ClFNO2/c1-7(19)18-14-6-12-10(5-13(14)16)9-3-2-8(17)4-11(9)15(12)20/h2-6,15,18,20H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,14,13,12,11,19,17,10,8,9,7,16,15,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s1s12s15;s2s13;s14s17;s4s5;s19;s6;s11;s12;s13;s14;s18;s3;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6394630 0.1513342 0.1234174</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9078 LenP2D= 29364.</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= 230 RedAO= T EigKep= 2.40D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 216 218 219 219 219 MxSgAt= 31 MxSgA2= 31.</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">-1341.80867313571</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1341.03975785652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.768915279188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1341.74396718773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.704209331209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.11388613766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.369918949933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.12873242885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014846291189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.14869433101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019961902154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15039776595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001703434945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15056348779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165721833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15063914530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075657520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15066844464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029299335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15069281085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024366210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15069659270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003781847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15063091591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065676787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15063070532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000210588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15063118023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000474911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15063125708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15063131280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15063131383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15063131394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15063131393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.15063131392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1342.15063131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.336683716330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.238990348650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.017555762280e+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=359206423.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180448 IEndB=      180448 NGot=   939524096 MDV=   586480754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480754 LenY=   586427413</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=  26565 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523552 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=359035395.</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= 26565 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.21D-14 1.04D-09 XBig12= 8.58D+02 2.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 1.58D+02 2.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 1.05D+00 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 1.15D-03 3.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 3.44D-07 4.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 3.01D-11 7.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 5.93D-15 1.50D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 478 with 96 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 205.22 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">333.550 5.307 198.615 -0.906 4.098 83.506</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">583.355 3.793 443.251 -2.044 15.081 131.952</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">PT2318.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 09:10:27 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-100.72928 -24.27872 -18.77358 -18.75330 -14.05831 -10.02365 -9.99987 -9.98648 -9.98348 -9.97462 -9.93683 -9.93576 -9.93429 -9.93237 -9.93157 -9.93019 -9.92905 -9.92859 -9.92275 -9.91527 -9.20823 -7.03366 -7.02052 -7.02002 -1.10682 -0.96741 -0.94118 -0.88572 -0.83008 -0.81191 -0.78305 -0.74074 -0.71826 -0.69954 -0.69130 -0.66045 -0.63621 -0.60854 -0.57113 -0.56123 -0.54663 -0.53413 -0.50783 -0.49095 -0.46513 -0.45412 -0.44810 -0.43441 -0.42350 -0.42064 -0.41928 -0.41589 -0.40834 -0.40156 -0.39489 -0.38114 -0.37942 -0.36747 -0.36368 -0.35851 -0.34570 -0.34254 -0.33513 -0.33202 -0.31651 -0.30740 -0.29772 -0.29128 -0.28870 -0.25367 -0.24625 -0.24244 -0.22993 -0.21840 -0.19980</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.08651 -0.07578 -0.05174 -0.04353 -0.04221 -0.00500 0.04083 0.04383 0.05136 0.06801 0.08790 0.09322 0.09892 0.11502 0.11741 0.12090 0.12753 0.13665 0.14331 0.14402 0.15317 0.16541 0.16923 0.17080 0.18409 0.18926 0.20086 0.20807 0.21775 0.23603 0.23895 0.24558 0.24908 0.25592 0.25806 0.26175 0.26476 0.27041 0.28642 0.29058 0.29819 0.30884 0.31041 0.31611 0.31835 0.33286 0.33418 0.33969 0.34790 0.35363 0.36295 0.36490 0.36860 0.37247 0.37892 0.38615 0.38794 0.40009 0.40324 0.41040 0.41454 0.43236 0.43670 0.44635 0.45992 0.47817 0.48330 0.49069 0.49674 0.50630 0.51780 0.52056 0.52738 0.53678 0.56652 0.58084 0.58705 0.59365 0.60468 0.62474 0.63795 0.64631 0.65604 0.67778 0.68201 0.69898 0.70448 0.71898 0.74661 0.74767 0.76063 0.78307 0.79470 0.82140 0.83655 0.84831 0.86379 0.88482 0.89715 0.89882 0.91690 0.92328 0.93844 0.94550 0.95967 0.98461 0.99398 1.00268 1.01435 1.03345 1.04053 1.06757 1.07565 1.10567 1.12444 1.14292 1.16224 1.17719 1.19668 1.20903 1.21311 1.23464 1.28582 1.34803 1.37638 1.41861 1.42381 1.46376 1.64387 1.67361 1.92734 5.85325 5.89058 5.91130 8.83396 22.23246 22.39354 22.41045 22.49057 22.54956 22.59294 22.59677 22.60041 22.63953 22.65550 22.69103 22.71192 22.73159 22.77793 22.80620 31.47953 41.48242 41.52998 52.98598 217.74091</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl F O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.062935 -0.202743 -0.424756 -0.249737 -0.445025 -0.319711 0.224347 0.234311 0.223675 0.188622 -0.540141 -0.429119 -0.559348 -0.349486 0.686555 -0.437343 0.352219 -0.382997 0.217869 -0.796645 0.259958 0.341619 0.266908 0.288163 0.245798 0.257725 0.342060 0.318528 0.240628 0.269863 0.241137</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl F O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.062935 -0.202743 -0.082696 -0.249737 -0.126497 -0.059753 0.224347 0.234311 0.223675 0.188622 -0.198521 -0.162211 -0.271185 -0.103688 0.686555 -0.437343 0.352219 -0.125272 0.217869 -0.045017</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">-1.03835280e+00 1.52254052e+00 2.17974680e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.33549743e+02 5.30688865e+00 1.98614940e+02 -9.06073821e-01 4.09770287e+00 8.35058002e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-76.8614 -6.3512 -3.9317 0.0011 0.0019 0.0022 3.0421 32.8096 58.8770</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">-76.8598 32.8033 58.8758 70.3113 88.8065 95.7162 123.3585 145.9411 161.2724 188.4837 217.5924 246.1106 262.7808 289.5922 294.5591 348.1495 372.5015 389.4699 401.9362 423.5684 440.9084 468.1468 472.9980 518.7130 550.8669 573.0808 579.2349 612.5760 629.9557 636.8291 685.2055 707.7809 716.2738 730.0223 753.6308 774.2029 792.1532 825.6600 874.4563 887.2276 905.2049 931.5456 947.2383 947.8001 958.4435 978.3165 1006.1433 1008.2167 1032.1985 1096.2249 1127.6596 1139.7104 1184.9812 1194.8624 1205.7205 1217.6667 1229.7714 1240.3721 1265.5323 1310.1033 1352.3891 1355.2271 1377.9959 1378.6782 1431.2651 1435.1348 1445.6319 1453.3986 1466.7077 1486.9861 1503.5613 1584.9034 1600.9732 1619.3541 1623.5114 1636.2924 2990.1990 3024.9239 3075.2843 3138.4888 3143.8576 3164.5845 3172.7042 3178.5957 3182.0696 3482.1739 3547.1652</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">1.0358 6.7445 6.2254 6.8154 5.8213 5.9573 4.8164 8.3514 5.5396 5.7001 9.4834 5.3837 6.1183 6.7443 7.3171 1.7612 2.7422 4.1961 5.2702 4.7167 3.7861 3.9845 5.3624 5.4621 5.1634 4.2174 3.3082 5.3361 5.7325 4.7102 1.9947 2.6271 4.3532 4.2813 4.4245 4.3649 4.1599 1.4556 1.5326 1.6598 3.7138 5.0895 1.7390 1.5407 1.6596 4.0371 1.8721 7.8611 1.6664 1.8470 1.5472 2.2009 2.3689 1.5661 1.2907 4.0893 1.8606 1.7698 1.4467 4.0167 2.5414 1.4966 2.0185 2.0542 3.2825 6.1123 1.8247 1.7594 1.0465 5.0539 2.0792 6.5470 7.8271 7.6146 7.8437 5.0143 1.0384 1.0832 1.0983 1.0981 1.0902 1.0930 1.0934 1.0957 1.0934 1.0763 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0036 0.0043 0.0127 0.0199 0.0270 0.0322 0.0432 0.1048 0.0849 0.1193 0.2645 0.1921 0.2489 0.3332 0.3741 0.1258 0.2242 0.3750 0.5016 0.4986 0.4336 0.5145 0.7068 0.8659 0.9232 0.8161 0.6540 1.1798 1.3403 1.1255 0.5518 0.7754 1.3159 1.3443 1.4806 1.5415 1.5380 0.5847 0.6905 0.7698 1.7929 2.6022 0.9193 0.8155 0.8982 2.2765 1.1166 4.7081 1.0460 1.3078 1.1592 1.6844 1.9599 1.3174 1.1056 3.5724 1.6578 1.6043 1.3651 4.0619 2.7386 1.6194 2.2583 2.3005 3.9618 7.4172 2.2467 2.1898 1.3264 6.5840 2.7694 9.6894 11.8201 11.7647 12.1809 7.9101 5.4704 5.8398 6.1196 6.3731 6.3486 6.4494 6.4848 6.5226 6.5232 7.6895 7.9049</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.1367 0.0238 4.3272 6.7825 0.6909 1.4606 0.7276 3.2986 0.5217 0.9133 0.0033 0.1006 2.5534 3.2311 1.6170 57.6311 48.6825 4.6513 10.9912 3.3884 15.0532 23.0485 22.0264 2.6134 8.4605 9.9502 1.5498 3.2006 12.8183 3.6637 21.6781 43.3709 16.6802 10.3946 14.3608 20.1365 32.3618 46.0373 19.1236 25.6216 19.1864 8.4202 15.2408 7.8065 15.4953 75.4486 26.7298 30.5062 8.5147 12.1017 16.9111 10.5321 49.4291 1.8371 22.4973 13.5886 80.6816 121.9234 3.4226 33.7311 61.6008 101.1437 50.0244 21.3087 74.4629 109.2879 57.8101 166.3639 20.3690 11.8641 481.2414 84.8998 11.5554 10.7222 61.4609 89.6986 6.5165 6.4206 12.9959 6.9637 7.3786 0.8408 1.0997 6.4423 13.4596 44.7384 9.9721</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">17 9 8 8 7 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</array>
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                        x3="6.649539"
                        y3="-1.551093"
                        z3="0.181786"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.415487"
                        y3="0.071062"
                        z3="0.908238"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.61740319999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H11ClFNO2/c1-7(19)18-14-6-12-10(5-13(14)16)9-3-2-8(17)4-11(9)15(12)20/h2-6,15,18,20H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,14,13,12,11,19,17,10,8,9,7,16,15,6,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s1s12s15;s2s13;s14s17;s4s5;s19;s6;s11;s12;s13;s14;s18;s3;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
