<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.1135"
                        y3="1.49564"
                        z3="1.37735"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.62586"
                        y3="-0.99448"
                        z3="1.47959"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.60264"
                        y3="-2.08968"
                        z3="-0.06288"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.68341"
                        y3="-1.42213"
                        z3="1.63701"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.76627"
                        y3="-0.53681"
                        z3="-1.50174"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.8338"
                        y3="1.53293"
                        z3="-1.03297"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-4.47645"
                        y3="0.11348"
                        z3="0.39017"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.14432"
                        y3="-0.27867"
                        z3="-0.9190"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.07965"
                        y3="0.30383"
                        z3="0.0621"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.06326"
                        y3="0.70079"
                        z3="-1.01107"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.37029"
                        y3="0.73743"
                        z3="-0.53544"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.74818"
                        y3="-1.04434"
                        z3="0.7543"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.5208"
                        y3="0.33548"
                        z3="-0.5186"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.85419"
                        y3="1.84049"
                        z3="0.24458"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.47726"
                        y3="-0.28591"
                        z3="-0.52429"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.02796"
                        y3="0.7635"
                        z3="0.26629"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.16807"
                        y3="1.84179"
                        z3="0.64098"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.30525"
                        y3="-1.38474"
                        z3="-0.92957"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.40474"
                        y3="0.69514"
                        z3="0.64366"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.62167"
                        y3="-1.41546"
                        z3="-0.54865"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.1775"
                        y3="-0.36653"
                        z3="0.24533"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.13829"
                        y3="-0.00678"
                        z3="-1.87849"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.31711"
                        y3="1.70195"
                        z3="-1.43215"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.18327"
                        y3="2.6556"
                        z3="0.50712"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.57398"
                        y3="2.65804"
                        z3="1.24018"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.8560"
                        y3="-2.17515"
                        z3="-1.53352"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.82176"
                        y3="1.49798"
                        z3="1.25049"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.26752"
                        y3="-2.24276"
                        z3="-0.84437"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.22795"
                        y3="-0.42944"
                        z3="0.52792"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
               </bondArray>
               <formula concise="C13H8ClF6N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.58921919999983</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/C13H8ClF6N/c14-11(12(15,16)17,13(18,19)20)7-9-6-5-8-3-1-2-4-10(8)21-9/h1-6H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,14,10,16,11,15,9,12,13,1,2,3,4,5,6,7,8/E:(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,21.2/rA:29ClFFFFFFN2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s8s10;s2s3s4s9;s5s6s7s9;s11;s8;s15;s14s16;s15;s16;s18;s19s20;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20534.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=000293454.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">000293454</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 19 19 19 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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="29">3 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 14 14 15 15 16 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 12 12 12 13 13 13 11 15 10 12 13 11 22 23 14 17 24 16 18 17 19 25 20 26 21 27 21 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7752 1.3372 1.3348 1.3404 1.3371 1.3403 1.3373 1.3337 1.3902 1.5305 1.5513 1.5541 1.5108 1.1219 1.1154 1.435 1.3724 1.0879 1.4246 1.4343 1.4292 1.4292 1.0909 1.3708 1.0915 1.3722 1.0894 1.4281 1.0904 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 1 1 1 10 10 12 9 9 9 11 11 22 8 8 10 2 2 2 3 3 4 5 5 5 6 6 7 11 11 17 8 8 16 15 15 17 14 14 16 15 15 20 16 16 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">15 10 12 13 12 13 13 11 22 23 22 23 23 10 14 14 3 4 9 4 9 9 6 7 9 7 9 9 17 24 24 16 18 18 17 19 19 16 25 25 20 26 26 21 27 27 21 28 28 20 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">118.6066 110.9806 104.8881 104.2107 113.3524 110.3986 112.4934 114.5616 109.5208 110.2666 108.7926 108.2417 105.0109 116.2105 123.1102 120.6441 105.6491 103.8233 112.8891 104.9822 115.5134 112.9364 104.94 105.0808 115.5768 104.018 112.2191 113.9144 118.7217 119.9443 121.3337 121.6258 118.5074 119.8668 117.9492 118.9259 123.1246 119.9722 121.0369 118.9908 119.5404 118.2639 122.1953 120.1889 118.7257 121.0853 120.7831 120.6941 118.5227 120.6947 120.817 118.4883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">15 15 11 11 1 1 1 12 12 12 13 13 13 1 1 1 10 10 10 13 13 13 1 1 1 10 10 10 12 12 12 9 9 22 22 23 23 8 8 10 10 11 11 24 24 8 8 18 18 8 8 16 16 15 15 19 19 15 15 17 17 15 15 26 26 16 16 27 27 18 18 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">11 11 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">10 14 16 18 11 22 23 11 22 23 11 22 23 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 8 14 8 14 8 14 17 24 17 24 16 25 16 25 17 19 17 19 20 26 20 26 14 25 14 25 21 27 21 27 21 28 21 28 20 29 20 29 19 29 19 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">179.1512 1.297 -0.3829 179.5395 63.399 -174.0656 -58.9882 -54.3302 68.2052 -176.7174 178.4302 -59.0344 56.0431 -54.989 -176.7201 62.4156 66.2312 -55.4999 -176.3641 -167.6338 70.6351 -50.2292 -177.1016 62.6169 -55.2464 63.6737 -56.6078 -174.4711 -64.0396 175.6789 57.8156 104.6148 -77.4742 -18.3142 159.5968 -131.906 46.005 -1.3918 178.3971 -179.1542 0.6348 0.5269 -179.6092 -179.259 0.6049 -0.4094 179.7718 179.6693 -0.1495 -179.7953 -0.0167 0.1285 179.9071 0.308 -179.5587 -179.8814 0.252 0.0913 -179.8352 -179.7176 0.3559 -0.047 179.8683 -179.8166 0.0987 -0.0105 -179.9454 179.9142 -0.0207 -0.0121 179.9243 -179.9292 0.0071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">165</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 55742 LenC2= 9208 LenP2D= 29666.</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= 234 RedAO= T EigKep= 6.31D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 9 out of a maximum of 165</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="81">0.00224 0.00352 0.00499 0.00755 0.01425 0.01699 0.01718 0.01731 0.01916 0.01937 0.01953 0.02009 0.02079 0.02091 0.02137 0.02169 0.02244 0.02282 0.04156 0.04923 0.05426 0.06938 0.07837 0.07938 0.08213 0.09031 0.09546 0.10341 0.13187 0.15565 0.15984 0.15999 0.16000 0.16001 0.16004 0.17905 0.19990 0.21482 0.21926 0.22045 0.22389 0.22734 0.23784 0.24415 0.24685 0.24995 0.25014 0.25028 0.25545 0.25997 0.27043 0.27141 0.29572 0.31151 0.31559 0.31905 0.33041 0.34640 0.34696 0.34726 0.34786 0.34866 0.34959 0.35195 0.36598 0.38705 0.39429 0.40097 0.40577 0.41485 0.45010 0.46107 0.48533 0.48708 0.49760 0.50921 0.57045 0.57186 0.57545 0.57884 0.58240</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.24437247D-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">0.00089366 0.00000036</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="155">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="155">3.56688 2.64769 2.66014 2.66088 2.66971 2.66788 2.63908 2.54769 2.62300 2.93451 2.94967 2.95304 2.87862 2.08887 2.08469 2.71359 2.63526 2.06624 2.73968 2.70447 2.70688 2.70601 2.07134 2.64017 2.06763 2.63968 2.07240 2.70742 2.06993 2.06999 2.06700 1.93456 1.86278 1.84428 1.97261 1.89943 1.94596 2.04516 1.86863 1.85902 1.87342 1.92088 1.89173 2.02054 2.14752 2.11413 1.87822 1.86472 1.94808 1.86623 1.93536 1.96647 1.86170 1.87352 1.93159 1.86552 1.92467 2.00040 2.07908 2.09008 2.11402 2.13385 2.06691 2.08243 2.04878 2.08148 2.15290 2.08991 2.10599 2.08728 2.09747 2.05596 2.12974 2.09906 2.08052 2.10361 2.10441 2.09437 2.08440 2.10152 2.09656 2.08510 3.11664 0.02265 -0.00731 3.13531 1.11668 -3.06277 -1.04173 -0.97361 1.13013 -3.13201 3.13769 -1.04176 0.97928 -0.95263 -3.04657 1.14552 1.17841 -0.91553 -3.00663 -2.95850 1.23074 -0.86035 -3.06203 1.16537 -0.94046 1.14276 -0.91302 -3.01885 -1.04477 -3.10055 1.07681 1.73754 -1.45066 -0.36367 2.73131 -2.41902 0.67596 -0.02208 3.12235 -3.11359 0.03084 0.00534 -3.13956 -3.13913 -0.00085 -0.00810 3.14133 3.13246 -0.00130 -3.13980 -0.00312 0.00279 3.13947 0.00860 -3.12971 -3.14117 0.00370 -0.00097 -3.14121 -3.13423 0.00872 -0.00203 3.13789 -3.13850 0.00142 0.00177 -3.13925 -3.14119 0.00098 -0.00027 3.14075 -3.14020 0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="155">0.00000 -0.00005 0.00000 0.00008 0.00004 0.00001 0.00003 -0.00003 0.00002 0.00000 0.00006 -0.00001 0.00004 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00007 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00002 -0.00005 -0.00001 0.00003 0.00000 0.00004 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="155">0.00001 0.00001 0.00000 -0.00005 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00013 -0.00001 -0.00005 0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00006 -0.00002 -0.00009 0.00013 0.00000 -0.00010 0.00015 0.00002 0.00001 -0.00007 -0.00005 -0.00007 -0.00001 -0.00002 0.00002 0.00005 -0.00013 0.00006 -0.00003 0.00008 -0.00003 0.00002 -0.00001 0.00005 -0.00011 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00019 -0.00011 -0.00009 0.00008 0.00010 0.00004 -0.00003 -0.00001 -0.00007 0.00000 0.00003 -0.00004 -0.00041 -0.00057 -0.00056 -0.00027 -0.00043 -0.00041 -0.00025 -0.00040 -0.00039 0.00027 0.00018 0.00029 0.00025 0.00016 0.00026 0.00015 0.00005 0.00016 0.00006 -0.00016 0.00000 -0.00022 0.00014 -0.00008 -0.00015 -0.00018 0.00008 0.00005 0.00004 0.00001 0.00007 0.00004 0.00000 0.00004 -0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00006 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="155">0.00005 -0.00018 0.00001 0.00020 0.00015 0.00003 -0.00002 -0.00008 0.00003 -0.00016 0.00029 0.00015 0.00003 0.00008 0.00006 0.00005 -0.00002 -0.00003 -0.00005 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00022 0.00021 -0.00002 0.00001 -0.00015 -0.00026 0.00003 -0.00014 -0.00003 0.00011 -0.00002 0.00005 0.00009 0.00002 -0.00013 0.00010 0.00017 0.00015 -0.00016 -0.00015 -0.00010 -0.00003 0.00001 -0.00022 0.00034 -0.00010 0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00002 0.00001 0.00004 -0.00001 -0.00004 -0.00003 0.00005 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00004 -0.00001 0.00006 -0.00005 0.00002 0.00005 -0.00007 -0.00035 0.00036 -0.00013 -0.00021 -0.00001 0.00004 0.00002 -0.00044 -0.00039 -0.00041 0.00000 0.00005 0.00003 0.00036 0.00025 0.00063 0.00079 0.00067 0.00105 0.00040 0.00028 0.00066 0.00027 0.00050 0.00013 0.00010 0.00033 -0.00004 0.00038 0.00061 0.00024 -0.00043 -0.00111 -0.00035 -0.00103 -0.00046 -0.00115 -0.00039 -0.00030 0.00035 0.00043 0.00018 0.00014 0.00009 0.00006 -0.00006 -0.00001 0.00002 0.00006 0.00002 0.00007 -0.00005 0.00000 0.00003 0.00006 -0.00002 0.00002 -0.00005 -0.00004 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="155">0.00005 -0.00017 0.00001 0.00015 0.00013 0.00001 -0.00005 -0.00007 0.00003 -0.00003 0.00028 0.00010 0.00005 0.00004 0.00003 0.00005 -0.00001 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00028 0.00019 -0.00011 0.00014 -0.00015 -0.00035 0.00017 -0.00012 -0.00002 0.00004 -0.00007 -0.00001 0.00008 0.00000 -0.00011 0.00014 0.00004 0.00021 -0.00020 -0.00007 -0.00013 0.00000 0.00000 -0.00017 0.00022 -0.00005 0.00001 0.00000 -0.00005 0.00005 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00004 -0.00001 0.00005 -0.00004 0.00001 0.00004 -0.00005 -0.00038 0.00054 -0.00024 -0.00029 0.00007 0.00014 0.00006 -0.00047 -0.00039 -0.00048 0.00000 0.00008 0.00000 -0.00005 -0.00032 0.00007 0.00052 0.00024 0.00063 0.00015 -0.00012 0.00027 0.00054 0.00068 0.00042 0.00035 0.00049 0.00023 0.00053 0.00066 0.00040 -0.00036 -0.00127 -0.00035 -0.00125 -0.00032 -0.00122 -0.00054 -0.00049 0.00043 0.00048 0.00021 0.00015 0.00016 0.00009 -0.00006 0.00002 -0.00001 0.00007 -0.00001 0.00005 -0.00006 0.00000 0.00007 0.00013 -0.00002 0.00004 -0.00006 -0.00006 0.00002 0.00003 0.00003 0.00005 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="155">3.56693 2.64751 2.66015 2.66103 2.66984 2.66789 2.63903 2.54762 2.62303 2.93447 2.94994 2.95314 2.87867 2.08891 2.08472 2.71364 2.63525 2.06621 2.73964 2.70446 2.70689 2.70599 2.07132 2.64015 2.06762 2.63966 2.07238 2.70739 2.06992 2.06998 2.06701 1.93483 1.86297 1.84418 1.97275 1.89928 1.94560 2.04533 1.86851 1.85900 1.87347 1.92081 1.89172 2.02061 2.14752 2.11402 1.87836 1.86477 1.94828 1.86603 1.93529 1.96635 1.86170 1.87352 1.93142 1.86574 1.92463 2.00041 2.07907 2.09004 2.11407 2.13383 2.06692 2.08243 2.04881 2.08148 2.15287 2.08988 2.10603 2.08727 2.09747 2.05592 2.12979 2.09905 2.08049 2.10364 2.10440 2.09443 2.08436 2.10153 2.09661 2.08505 3.11626 0.02319 -0.00755 3.13502 1.11674 -3.06263 -1.04167 -0.97407 1.12974 -3.13249 3.13770 -1.04168 0.97928 -0.95267 -3.04689 1.14559 1.17893 -0.91529 -3.00599 -2.95835 1.23062 -0.86008 -3.06149 1.16605 -0.94004 1.14312 -0.91253 -3.01862 -1.04424 -3.09989 1.07721 1.73718 -1.45193 -0.36402 2.73006 -2.41934 0.67474 -0.02262 3.12187 -3.11316 0.03132 0.00555 -3.13942 -3.13897 -0.00075 -0.00816 3.14135 3.13245 -0.00122 -3.13981 -0.00307 0.00273 3.13946 0.00867 -3.12958 -3.14120 0.00374 -0.00103 -3.14127 -3.13420 0.00874 -0.00201 3.13794 -3.13853 0.00142 0.00180 -3.13923 -3.14116 0.00099 -0.00028 3.14075 -3.14023 0.00080</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">0.000083 0.000019 0.003913 0.000894</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">-1.878008e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 14 14 15 15 16 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 12 12 12 13 13 13 11 15 10 12 13 11 22 23 14 17 24 16 18 17 19 25 20 26 21 27 21 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8875 1.4011 1.4077 1.4081 1.4127 1.4118 1.3965 1.3482 1.388 1.5529 1.5609 1.5627 1.5233 1.1054 1.1032 1.436 1.3945 1.0934 1.4498 1.4311 1.4324 1.432 1.0961 1.3971 1.0941 1.3969 1.0967 1.4327 1.0954 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 1 1 1 10 10 12 9 9 9 11 11 22 8 8 10 2 2 2 3 3 4 5 5 5 6 6 7 11 11 17 8 8 16 15 15 17 14 14 16 15 15 20 16 16 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">15 10 12 13 12 13 13 11 22 23 22 23 23 10 14 14 3 4 9 4 9 9 6 7 9 7 9 9 17 24 24 16 18 18 17 19 19 16 25 25 20 26 26 21 27 27 21 28 28 20 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">118.4302 110.842 106.7295 105.6697 113.0221 108.8294 111.4951 117.1792 107.0646 106.5139 107.3393 110.0586 108.3882 115.7683 123.0439 121.1306 107.6139 106.8407 111.6165 106.9273 110.8879 112.6707 106.6678 107.3448 110.6721 106.8862 110.2757 114.6148 119.1223 119.753 121.1245 122.2606 118.4251 119.3143 117.3862 119.2602 123.352 119.743 120.6641 119.5926 120.1762 117.7979 122.0252 120.2672 119.2051 120.5277 120.5736 119.9988 119.4275 120.4083 120.1242 119.4676</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">15 15 11 11 1 1 1 12 12 12 13 13 13 1 1 1 10 10 10 13 13 13 1 1 1 10 10 10 12 12 12 9 9 22 22 23 23 8 8 10 10 11 11 24 24 8 8 18 18 8 8 16 16 15 15 19 19 15 15 17 17 15 15 26 26 16 16 27 27 18 18 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 11 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">10 14 16 18 11 22 23 11 22 23 11 22 23 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 8 14 8 14 8 14 17 24 17 24 16 25 16 25 17 19 17 19 20 26 20 26 14 25 14 25 21 27 21 27 21 28 21 28 20 29 20 29 19 29 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">178.5706 1.2978 -0.419 179.6399 63.9808 -175.4839 -59.6868 -55.7835 64.7518 -179.4511 179.7765 -59.6882 56.1089 -54.5815 -174.5557 65.6334 67.518 -52.4562 -172.2672 -169.5095 70.5163 -49.2946 -175.4415 66.7706 -53.8843 65.4756 -52.3124 -172.9672 -59.8608 -177.6487 61.6964 99.5539 -83.1168 -20.8368 156.4925 -138.5995 38.7299 -1.2649 178.8976 -178.3956 1.7669 0.3061 -179.8838 -179.8587 -0.0486 -0.464 179.9851 179.4766 -0.0743 -179.8973 -0.1788 0.1599 179.8783 0.493 -179.3192 -179.976 0.2118 -0.0553 -179.978 -179.578 0.4994 -0.1166 179.7877 -179.8228 0.0815 0.1012 -179.8656 -179.9772 0.0561 -0.0152 179.9517 -179.9201</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.113504"
                                 y3="1.495639"
                                 z3="1.377345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.625863"
                                 y3="-0.994478"
                                 z3="1.479587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.602635"
                                 y3="-2.089677"
                                 z3="-0.062876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.683405"
                                 y3="-1.422129"
                                 z3="1.637005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.766273"
                                 y3="-0.536813"
                                 z3="-1.501742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.833795"
                                 y3="1.532934"
                                 z3="-1.032968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-4.476446"
                                 y3="0.113482"
                                 z3="0.390169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.144321"
                                 y3="-0.278668"
                                 z3="-0.918999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.079651"
                                 y3="0.303832"
                                 z3="0.062101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.063263"
                                 y3="0.700792"
                                 z3="-1.011075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.370294"
                                 y3="0.737427"
                                 z3="-0.535442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.748175"
                                 y3="-1.044338"
                                 z3="0.754298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.520804"
                                 y3="0.335482"
                                 z3="-0.518602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.854186"
                                 y3="1.840492"
                                 z3="0.244577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.477259"
                                 y3="-0.285909"
                                 z3="-0.524293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.027956"
                                 y3="0.763497"
                                 z3="0.266285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.16807"
                                 y3="1.841794"
                                 z3="0.640979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.305246"
                                 y3="-1.384739"
                                 z3="-0.92957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.404735"
                                 y3="0.695138"
                                 z3="0.643662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.621674"
                                 y3="-1.415464"
                                 z3="-0.548647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.177498"
                                 y3="-0.366527"
                                 z3="0.245328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.138289"
                                 y3="-0.006783"
                                 z3="-1.87849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.317107"
                                 y3="1.70195"
                                 z3="-1.432148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.183266"
                                 y3="2.6556"
                                 z3="0.507119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.573977"
                                 y3="2.658038"
                                 z3="1.240182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.856002"
                                 y3="-2.175148"
                                 z3="-1.533523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.821763"
                                 y3="1.497976"
                                 z3="1.250491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.267515"
                                 y3="-2.242759"
                                 z3="-0.844368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.227951"
                                 y3="-0.429441"
                                 z3="0.527918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H8ClF6N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.58921919999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8ClF6N/c14-11(12(15,16)17,13(18,19)20)7-9-6-5-8-3-1-2-4-10(8)21-9/h1-6H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,14,10,16,11,15,9,12,13,1,2,3,4,5,6,7,8/E:(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,21.2/rA:29ClFFFFFFN2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s8s10;s2s3s4s9;s5s6s7s9;s11;s8;s15;s14s16;s15;s16;s18;s19s20;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6593676 0.1638567 0.1550905</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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  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">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>
                     </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="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="234">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="234">0.74385 1.22400 0.97480 1.00998 1.09094 0.92612 1.80390 1.79304 1.79135 0.22652 0.22792 0.22801 0.94578 0.80277 0.78179 0.91918 0.70573 0.66978 1.13096 0.86125 1.03034 0.89580 1.20880 1.41896 1.31823 0.33781 0.48272 0.42536 1.13096 0.86124 1.03122 0.89319 1.41043 1.20934 1.32468 0.48291 0.34602 0.41749 1.13096 0.86125 1.03059 0.89196 1.28586 1.38560 1.27517 0.38818 0.46220 0.39603 1.13096 0.86125 1.03101 0.89109 1.40096 1.29606 1.24817 0.47699 0.40300 0.37270 1.13095 0.86125 1.03057 0.88974 1.39146 1.18580 1.36958 0.46976 0.32816 0.45527 1.13096 0.86125 1.03122 0.89116 1.24032 1.40905 1.29684 0.36494 0.48075 0.39395 1.15974 0.83024 0.88583 0.76457 0.95476 1.04111 0.93596 -0.05898 0.21047 0.28434 1.17437 0.81382 0.71875 0.75719 0.89931 0.82774 0.85456 0.18627 0.12140 0.12579 1.17420 0.81408 0.71585 0.70922 0.86594 0.95488 0.87506 0.04526 0.27612 0.12736 1.17437 0.81394 0.76384 0.38691 0.88656 0.86783 0.81848 -0.09789 0.07823 0.15604 1.17461 0.81381 0.82208 0.16257 0.74212 0.86411 0.77541 0.06788 0.06313 0.09194 1.17462 0.81384 0.82029 0.16387 0.89457 0.72861 0.75475 0.07845 0.08680 0.06575 1.17434 0.81400 0.75428 0.51720 0.93357 0.89312 0.80969 0.05643 0.17005 0.17468 1.17435 0.81380 0.76510 0.40224 0.86483 0.90336 0.82318 0.12078 0.06269 0.17884 1.17432 0.81387 0.75922 0.39417 0.92167 0.88570 0.81942 -0.14424 -0.11186 0.06401 1.17438 0.81396 0.75707 0.53686 0.92843 0.89072 0.80186 0.05135 0.14196 0.21723 1.17438 0.81399 0.75730 0.53200 0.92240 0.88762 0.81199 0.02646 0.18901 0.21138 1.17435 0.81402 0.75411 0.53423 0.90719 0.90486 0.81972 0.07854 0.17866 0.22346 1.17439 0.81411 0.75720 0.52661 0.92746 0.88956 0.80190 0.03621 0.12751 0.16023 1.17439 0.81410 0.75538 0.53270 0.93817 0.87876 0.80296 0.16166 0.02632 0.16363 0.49544 0.21527 0.50109 0.22860 0.51543 0.23299 0.51703 0.23457 0.51292 0.21744 0.51818 0.24153 0.51747 0.24377 0.51813 0.24570</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0780 2.5002 -0.2322</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7890</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.9297 -119.9480 -126.9810</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8403 4.6943 4.5195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3565 2.3382 -4.6948 -1.8403 4.6943 4.5195</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">161.5105 -38.5988 -28.6879 28.1815 -30.5754 4.9636 5.2119 -9.8191 -5.1715 14.8506</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6185.6014 -1107.0958 -735.6940 62.5126 139.9619 125.0163 -25.9306 62.6324 -56.4625 -1230.8625 -1252.9052 -296.7407 56.7946 13.9689 42.5890</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="-2.211615"
                                 y3="1.499918"
                                 z3="1.561334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.665773"
                                 y3="-1.090524"
                                 z3="1.524143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.618505"
                                 y3="-2.073701"
                                 z3="-0.282498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.86364"
                                 y3="-1.598244"
                                 z3="1.545633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.637419"
                                 y3="-0.636409"
                                 z3="-1.577674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.779811"
                                 y3="1.580422"
                                 z3="-1.132129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-4.605631"
                                 y3="0.081771"
                                 z3="0.337877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.131863"
                                 y3="-0.278586"
                                 z3="-0.838635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.131438"
                                 y3="0.284258"
                                 z3="0.119655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.077957"
                                 y3="0.737518"
                                 z3="-0.927316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.376903"
                                 y3="0.778464"
                                 z3="-0.477707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.820433"
                                 y3="-1.11786"
                                 z3="0.730998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.546985"
                                 y3="0.319499"
                                 z3="-0.541371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.902789"
                                 y3="1.910125"
                                 z3="0.232785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.473748"
                                 y3="-0.284199"
                                 z3="-0.483743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.084899"
                                 y3="0.807115"
                                 z3="0.249318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.24943"
                                 y3="1.918122"
                                 z3="0.594973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.273248"
                                 y3="-1.409944"
                                 z3="-0.86013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.475651"
                                 y3="0.734276"
                                 z3="0.582499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.627565"
                                 y3="-1.454662"
                                 z3="-0.519891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.232704"
                                 y3="-0.377409"
                                 z3="0.205353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.140601"
                                 y3="0.032748"
                                 z3="-1.776575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.393666"
                                 y3="1.73452"
                                 z3="-1.278456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.245235"
                                 y3="2.747105"
                                 z3="0.483035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.676846"
                                 y3="2.768035"
                                 z3="1.139409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.786304"
                                 y3="-2.22031"
                                 z3="-1.410888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.936938"
                                 y3="1.560129"
                                 z3="1.137349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.235966"
                                 y3="-2.319285"
                                 z3="-0.806411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.295889"
                                 y3="-0.43169"
                                 z3="0.463365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H8ClF6N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.58921919999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8ClF6N/c14-11(12(15,16)17,13(18,19)20)7-9-6-5-8-3-1-2-4-10(8)21-9/h1-6H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,14,10,16,11,15,9,12,13,1,2,3,4,5,6,7,8/E:(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,21.2/rA:29ClFFFFFFN2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s8s10;s2s3s4s9;s5s6s7s9;s11;s8;s15;s14s16;s15;s16;s18;s19s20;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.016853 0.000000 4.064758 2.266779 0.000000 3.166069 2.255850 2.262407 0.000000 4.055883 4.319510 2.796302 3.358408 0.000000 3.117767 4.887430 4.329635 4.256019 2.265640 0.000000 3.039622 4.278316 3.735485 2.704747 2.263305 2.255848 0.000000 4.483500 3.077898 3.331103 4.836349 4.839449 5.259904 5.867953 0.000000 1.887511 2.451691 2.446385 2.472518 2.448782 2.442159 2.492037 3.447354 0.000000 2.838981 3.085658 2.934439 3.841864 2.976825 2.837685 3.804629 2.433852 1.552874 0.000000 3.373219 2.930476 3.486345 4.499306 4.396200 4.283653 5.096685 1.348180 2.625425 1.523300 0.000000 2.774031 1.401095 1.407687 1.408077 2.977113 3.819835 3.057939 3.447343 1.560897 2.596864 3.144089 0.000000 2.756442 3.815219 3.084389 2.915524 1.412750 1.411783 1.396540 4.726276 1.562680 2.533731 3.951151 2.581841 0.000000 3.410692 3.623795 4.742711 5.312081 5.511450 4.888603 5.804878 2.447626 3.444238 2.577633 1.435970 4.102785 4.788517 0.000000 5.414613 3.812920 4.470945 5.859419 6.218288 6.557760 7.136287 1.388033 4.679207 3.722267 2.350755 4.539887 6.051198 2.792201 0.000000 5.500402 4.392466 5.541114 6.546091 7.114157 7.044903 7.725168 2.485305 5.244080 4.326509 2.804039 5.291486 6.696629 2.445100 1.449777 0.000000 4.583630 4.291120 5.627213 6.277903 6.775029 6.280818 7.101418 2.851266 4.699728 3.844827 2.440455 5.079318 6.119256 1.394520 2.462553 1.432419 0.000000 6.664421 4.615481 4.970259 6.594281 6.990748 7.665632 8.107846 2.421975 5.748124 4.852740 3.650232 5.344397 7.043306 4.223316 1.431142 2.486302 3.773798 0.000000 6.801753 5.536319 6.765478 7.761022 8.506882 8.473994 9.107979 3.771794 6.638552 5.755182 4.233879 6.564536 8.111585 3.777601 2.486319 1.431959 2.521450 2.850373 0.000000 7.735336 5.685956 6.281159 7.772076 8.372479 8.959383 9.399378 3.701984 7.008351 6.125735 4.801746 6.576841 8.364889 5.075655 2.451575 2.843789 4.274825 1.397117 2.455563 0.000000 7.796212 6.086030 7.074918 8.296841 9.051262 9.319195 9.849936 4.232797 7.394304 6.507722 5.037997 7.111350 8.838903 4.897115 2.845238 2.453181 3.784336 2.457813 1.396858 1.432705 0.000000 3.800170 3.518798 2.626363 4.082409 2.592573 3.126665 4.059525 2.478054 2.154229 1.105380 2.132128 2.841477 2.720043 3.426005 3.851673 4.749604 4.546558 4.733212 6.131856 6.087970 6.686949 0.000000 2.964538 4.045400 3.942719 4.609080 3.277997 2.395589 3.957377 3.259499 2.145294 1.103170 2.165677 3.515125 2.679993 2.754703 4.434376 4.822004 4.100682 5.642937 6.237991 6.855766 7.111309 1.791143 0.000000 2.958769 4.079367 5.224915 5.447593 5.547044 4.491203 5.536784 3.418732 3.441836 2.788972 2.194518 4.389353 4.617749 1.093406 3.884551 3.447010 2.171759 5.315450 4.685915 6.153497 5.891905 3.793957 2.610398 0.000000 5.067858 5.119531 6.626784 7.065861 7.670901 6.946851 7.803393 3.947345 5.507145 4.742667 3.444299 5.957558 6.896116 2.169160 3.462947 2.191797 1.096105 4.670049 2.771647 4.938598 4.159170 5.527898 4.845956 2.518729 0.000000 6.903143 4.669866 4.549406 6.407015 6.618216 7.591913 7.937157 2.614372 5.727094 4.890307 3.958369 5.198566 6.878752 4.828021 2.169289 3.465652 4.630155 1.094140 3.944244 2.184110 3.463147 4.542090 5.755898 5.892299 5.603533 0.000000 7.161369 6.210148 7.628533 8.425618 9.258279 9.007368 9.689444 4.665189 7.254343 6.412371 4.900340 7.280028 8.736945 4.149108 3.478045 2.187619 2.764966 3.947039 1.096666 3.454145 2.170288 6.910885 6.778133 4.883556 2.562628 5.040879 0.000000 8.698217 6.463114 6.878849 8.464964 9.064429 9.828430 10.194679 4.583574 7.868588 7.016001 5.771879 7.321189 9.174619 6.143636 3.446090 3.939039 5.370186 2.163804 3.439678 1.095362 2.189647 6.865412 7.785125 7.227611 6.017984 2.525080 4.349422 0.000000 8.792853 7.072768 8.117274 9.296726 10.142897 10.397785 10.914326 5.327834 8.464665 7.594382 6.114285 8.149670 9.922496 5.884114 3.940498 3.448320 4.681108 3.441653 2.164933 2.190107 1.095390 7.780387 8.176531 6.834877 4.877781 4.362244 2.503666 2.509737 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6190321 0.1602675 0.1506556</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= 226 226 226 226 226 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 55742 LenC2= 9146 LenP2D= 29404.</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= 234 RedAO= T EigKep= 6.64D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 224 224 224 224 224 MxSgAt= 29 MxSgA2= 29.</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">-1612.35966519519</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.00141512317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.358250072024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.51444562547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.513030502302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.64785702555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133411400079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.66661415213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018757126581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67909615146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012481999328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67977947013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000683318669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67987698351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097513383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67991885177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041868259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67992251100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003659232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67999059889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068087890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67999071410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67999109335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000379245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67999138994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67999144756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67999145279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67999145279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67999145279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1612.67999145</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">1.607951949889e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.765414977945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.565776106644e+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=384675764.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185684 IEndB=      185684 NGot=   939524096 MDV=   561337153</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337153 LenY=   561281956</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=  27495 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">1.60439109e+00 9.83646321e-01 -9.13548201e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 9 9 9 9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000886431 0.035567801 0.036828589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060376371 0.015751271 0.029120942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004112909 -0.040790010 -0.056267756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057511195 -0.009284400 0.040035489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006546527 -0.050812330 -0.048628478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001384603 0.065943416 -0.026139305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038512323 -0.015681622 0.054863507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006436965 -0.010333181 -0.003888131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002762738 -0.015456293 -0.022909524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000156166 0.000868119 -0.023149843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062230 0.005660007 -0.000555868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007601523 0.021316915 -0.012720210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023337344 -0.004675514 0.014322125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011875318 0.000538196 -0.005443477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008585849 -0.009989765 -0.008699938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005969266 0.006143068 0.006448393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015075468 0.001055866 0.005097648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020402720 0.002572225 -0.004880962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009538747 0.013543077 0.005015550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018824512 -0.003270617 0.003678072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012178186 -0.012058546 -0.003491822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001989915 0.002430297 0.010342059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004229029 -0.004796562 0.006839833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560582 0.002354126 0.000302513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001120999 0.002940627 0.001730954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001644024 -0.000624195 -0.000828953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002421357 0.003421033 0.002732418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001353222 -0.003023887 -0.001343162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003764439 0.000690880 0.001589338</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065943416</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020740086</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72022917008</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72025055231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021382226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72025012247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000429836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72025084617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000723694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72025086449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72025087051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72025087133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72025087138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72025087136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1612.72025087</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.606296941825e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.683388417504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.526020417906e+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=384675764.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185684 IEndB=      185684 NGot=   939524096 MDV=   561337153</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337153 LenY=   561281956</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=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.606296941825D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2487.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T20:51:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl F F F F F F N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.134538 -0.110216 -0.107487 -0.107800 -0.112187 -0.112539 -0.100443 -0.008046 -0.479186 -0.557966 0.151694 0.422336 0.418461 -0.297368 -0.109167 0.423709 -0.313823 -0.326534 -0.389142 -0.215195 -0.248070 0.289291 0.270305 0.251580 0.248396 0.269641 0.240285 0.238766 0.236165</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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">12  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">13  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">14  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">15  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">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  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">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>
                        </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="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="234">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="234">0.74387 1.22397 0.97510 1.01030 1.09518 0.92275 1.80365 1.79309 1.78982 0.22688 0.22825 0.22859 0.93856 0.79887 0.75640 0.94511 0.75402 0.68947 1.13104 0.86119 1.03371 0.91158 1.18789 1.41672 1.30319 0.36308 0.48877 0.43243 1.13105 0.86119 1.03404 0.91077 1.40320 1.25368 1.24824 0.48807 0.39796 0.40416 1.13104 0.86120 1.03397 0.90863 1.23629 1.37363 1.29733 0.39387 0.46533 0.43103 1.13104 0.86120 1.03384 0.90867 1.41460 1.26201 1.22869 0.49207 0.41309 0.39347 1.13104 0.86121 1.03314 0.90821 1.40522 1.15158 1.35125 0.48483 0.35295 0.46093 1.13104 0.86119 1.03505 0.90698 1.21613 1.40110 1.29083 0.37172 0.48347 0.42018 1.15976 0.83022 0.88690 0.77259 0.95677 1.04778 0.91727 -0.04267 0.20529 0.28581 1.17454 0.81381 0.72461 0.76263 0.88740 0.80557 0.81399 0.12452 0.12050 0.12690 1.17422 0.81407 0.72013 0.70965 0.85985 0.95972 0.87207 0.04643 0.26803 0.12391 1.17440 0.81398 0.76429 0.39341 0.88104 0.86800 0.80926 -0.10039 0.05064 0.16586 1.17486 0.81378 0.81535 0.26162 0.71025 0.84327 0.73004 0.06576 0.06047 0.08167 1.17487 0.81380 0.81379 0.25861 0.85085 0.69561 0.73329 0.07016 0.07943 0.05870 1.17437 0.81403 0.75395 0.53205 0.92564 0.89654 0.79827 0.06675 0.16828 0.18979 1.17437 0.81382 0.76530 0.40741 0.86375 0.90538 0.81264 0.11243 0.05716 0.18668 1.17435 0.81389 0.75867 0.40992 0.91875 0.88600 0.80669 -0.15559 -0.12886 0.09074 1.17441 0.81399 0.75701 0.54670 0.92250 0.89653 0.78542 0.05691 0.13329 0.22015 1.17440 0.81400 0.75702 0.54738 0.91739 0.89385 0.79685 0.02295 0.18343 0.21509 1.17438 0.81404 0.75323 0.55246 0.90332 0.90509 0.80568 0.07371 0.17607 0.22913 1.17443 0.81414 0.75710 0.53828 0.91809 0.89426 0.78807 0.03620 0.11993 0.17805 1.17442 0.81413 0.75563 0.54182 0.93432 0.87828 0.78895 0.15890 0.01984 0.17920 0.50056 0.20882 0.50620 0.21736 0.51335 0.23737 0.51433 0.23937 0.51161 0.22059 0.51471 0.24796 0.51489 0.24905 0.51526 0.25120</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl F F F F F F N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.076123 -0.129608 -0.132346 -0.132314 -0.138679 -0.140348 -0.117684 -0.019740 -0.354478 -0.548086 0.179517 0.442928 0.450886 -0.319674 -0.098927 0.425443 -0.306906 -0.322353 -0.387102 -0.218547 -0.245481 0.290615 0.276440 0.249286 0.246299 0.267805 0.237327 0.236064 0.233540</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">1.66027580e+00 1.02023520e+00 -3.46068923e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.2200 2.5932 -0.0880</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9539</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.9306 -119.7675 -128.1786</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9025 3.9937 4.4080</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3617 2.5247 -5.8864 -1.9025 3.9937 4.4080</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">170.8749 -34.4532 -30.5802 33.6922 -26.1933 5.0572 5.5960 -9.5384 -5.7590 14.8682</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6301.4806 -1169.9843 -757.3643 40.6471 150.5518 98.0154 -32.1330 65.8005 -64.8077 -1262.6793 -1294.0391 -316.5170 55.0365 17.6058 32.8990</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">-1612.7202509</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.165E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.023E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4993153,1.8770565,-4.3763718,-1.4144918,2.969194,3.2772456</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H8Cl1F6N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6602758 1.0202352 -0.0346069</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="-2.21161467"
                        y3="1.49991812"
                        z3="1.56133423">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000037358 0.000001256 -0.000001552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000044770 -0.000010935 -0.000014808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000038001 -0.000007566 0.000009630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000072997 -0.000034092 0.000031630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008792 -0.000029612 -0.000019611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000030055 0.000013150 -0.000019646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005444 -0.000027850 0.000032436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000027963 0.000057083 -0.000020720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000051942 0.000113913 0.000030837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000041341 -0.000012695 0.000007852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019281 -0.000067554 0.000030885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000145984 -0.000019602 -0.000024679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027060 0.000027489 0.000026549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000035983 0.000039690 -0.000006598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000040534 0.000005808 0.000011304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007363 -0.000024871 -0.000014799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019127 0.000010470 0.000001717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016968 -0.000004654 0.000010257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008048 -0.000009251 -0.000008933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009478 0.000002228 -0.000003105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014086 0.000004599 -0.000002883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010029 -0.000012826 -0.000013976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000198 0.000011448 -0.000006292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010391 -0.000010991 -0.000013376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001919 -0.000009752 -0.000003709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005666 0.000002696 -0.000000524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004640 -0.000005974 -0.000009431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000114 0.000006272 -0.000000587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004264 -0.000007878 -0.000007871</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.66577267"
                        y3="-1.09052412"
                        z3="1.52414298"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.61850462"
                        y3="-2.07370131"
                        z3="-0.28249846"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.86363986"
                        y3="-1.59824376"
                        z3="1.54563305"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.63741943"
                        y3="-0.63640917"
                        z3="-1.57767356"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.77981145"
                        y3="1.58042216"
                        z3="-1.13212947"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-4.60563102"
                        y3="0.08177076"
                        z3="0.33787676"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.13186267"
                        y3="-0.27858627"
                        z3="-0.83863488"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.13143839"
                        y3="0.28425761"
                        z3="0.11965529"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.07795694"
                        y3="0.7375178"
                        z3="-0.92731574"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.37690271"
                        y3="0.77846385"
                        z3="-0.4777066"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.82043265"
                        y3="-1.11786023"
                        z3="0.73099772"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.54698464"
                        y3="0.31949874"
                        z3="-0.54137091"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.90278865"
                        y3="1.91012524"
                        z3="0.23278452"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.47374788"
                        y3="-0.28419924"
                        z3="-0.48374318"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.08489939"
                        y3="0.8071152"
                        z3="0.24931824"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.24942954"
                        y3="1.91812249"
                        z3="0.59497335"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.27324812"
                        y3="-1.40994368"
                        z3="-0.86012952"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.47565116"
                        y3="0.73427583"
                        z3="0.5824994"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.62756511"
                        y3="-1.45466183"
                        z3="-0.51989117"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.23270387"
                        y3="-0.37740945"
                        z3="0.20535266"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.1406011"
                        y3="0.03274789"
                        z3="-1.77657482"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.39366607"
                        y3="1.73451987"
                        z3="-1.27845617"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.24523501"
                        y3="2.74710491"
                        z3="0.48303496"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.67684584"
                        y3="2.768035"
                        z3="1.13940862"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.78630389"
                        y3="-2.22031004"
                        z3="-1.41088756"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.93693838"
                        y3="1.56012873"
                        z3="1.13734918"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.23596558"
                        y3="-2.31928461"
                        z3="-0.80641104"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.29588871"
                        y3="-0.43169049"
                        z3="0.46336513"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.58921919999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8ClF6N/c14-11(12(15,16)17,13(18,19)20)7-9-6-5-8-3-1-2-4-10(8)21-9/h1-6H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,14,10,16,11,15,9,12,13,1,2,3,4,5,6,7,8/E:(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,21.2/rA:29ClFFFFFFN2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s8s10;s2s3s4s9;s5s6s7s9;s11;s8;s15;s14s16;s15;s16;s18;s19s20;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H8ClF6N)]</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="-2.21162"
                        y3="1.49992"
                        z3="1.56133"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.66577"
                        y3="-1.09052"
                        z3="1.52414"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.61851"
                        y3="-2.0737"
                        z3="-0.2825"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.86364"
                        y3="-1.59824"
                        z3="1.54563"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.63742"
                        y3="-0.63641"
                        z3="-1.57767"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.77981"
                        y3="1.58042"
                        z3="-1.13213"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-4.60563"
                        y3="0.08177"
                        z3="0.33788"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.13186"
                        y3="-0.27859"
                        z3="-0.83864"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.13144"
                        y3="0.28426"
                        z3="0.11966"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.07796"
                        y3="0.73752"
                        z3="-0.92732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3769"
                        y3="0.77846"
                        z3="-0.47771"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.82043"
                        y3="-1.11786"
                        z3="0.7310"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.54699"
                        y3="0.3195"
                        z3="-0.54137"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.90279"
                        y3="1.91013"
                        z3="0.23279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.47375"
                        y3="-0.2842"
                        z3="-0.48374"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.0849"
                        y3="0.80712"
                        z3="0.24932"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.24943"
                        y3="1.91812"
                        z3="0.59497"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.27325"
                        y3="-1.40994"
                        z3="-0.86013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.47565"
                        y3="0.73428"
                        z3="0.5825"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.62757"
                        y3="-1.45466"
                        z3="-0.51989"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.2327"
                        y3="-0.37741"
                        z3="0.20535"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.1406"
                        y3="0.03275"
                        z3="-1.77658"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.39367"
                        y3="1.73452"
                        z3="-1.27846"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.24524"
                        y3="2.74711"
                        z3="0.48304"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.67685"
                        y3="2.76804"
                        z3="1.13941"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.7863"
                        y3="-2.22031"
                        z3="-1.41089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.93694"
                        y3="1.56013"
                        z3="1.13735"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.23597"
                        y3="-2.31929"
                        z3="-0.80641"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.29589"
                        y3="-0.43169"
                        z3="0.46337"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
               </bondArray>
               <formula concise="C13H8ClF6N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.58921919999983</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/C13H8ClF6N/c14-11(12(15,16)17,13(18,19)20)7-9-6-5-8-3-1-2-4-10(8)21-9/h1-6H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,14,10,16,11,15,9,12,13,1,2,3,4,5,6,7,8/E:(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,21.2/rA:29ClFFFFFFN2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s8s10;s2s3s4s9;s5s6s7s9;s11;s8;s15;s14s16;s15;s16;s18;s19s20;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21131.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=000293454-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">000293454</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 19 19 19 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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="29">3 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000237 0.000054 0.058047 0.020934</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">-5.859317e-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">1938.3508528068</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-2.211615"
                                 y3="1.499918"
                                 z3="1.561334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.665773"
                                 y3="-1.090524"
                                 z3="1.524143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.618505"
                                 y3="-2.073701"
                                 z3="-0.282498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.86364"
                                 y3="-1.598244"
                                 z3="1.545633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.637419"
                                 y3="-0.636409"
                                 z3="-1.577674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.779811"
                                 y3="1.580422"
                                 z3="-1.132129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-4.605631"
                                 y3="0.081771"
                                 z3="0.337877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.131863"
                                 y3="-0.278586"
                                 z3="-0.838635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.131438"
                                 y3="0.284258"
                                 z3="0.119655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.077957"
                                 y3="0.737518"
                                 z3="-0.927316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.376903"
                                 y3="0.778464"
                                 z3="-0.477707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.820433"
                                 y3="-1.11786"
                                 z3="0.730998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.546985"
                                 y3="0.319499"
                                 z3="-0.541371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.902789"
                                 y3="1.910125"
                                 z3="0.232785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.473748"
                                 y3="-0.284199"
                                 z3="-0.483743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.084899"
                                 y3="0.807115"
                                 z3="0.249318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.24943"
                                 y3="1.918122"
                                 z3="0.594973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.273248"
                                 y3="-1.409944"
                                 z3="-0.86013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.475651"
                                 y3="0.734276"
                                 z3="0.582499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.627565"
                                 y3="-1.454662"
                                 z3="-0.519891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.232704"
                                 y3="-0.377409"
                                 z3="0.205353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.140601"
                                 y3="0.032748"
                                 z3="-1.776575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.393666"
                                 y3="1.73452"
                                 z3="-1.278456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.245235"
                                 y3="2.747105"
                                 z3="0.483035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.676846"
                                 y3="2.768035"
                                 z3="1.139409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.786304"
                                 y3="-2.22031"
                                 z3="-1.410888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.936938"
                                 y3="1.560129"
                                 z3="1.137349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.235966"
                                 y3="-2.319285"
                                 z3="-0.806411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.295889"
                                 y3="-0.43169"
                                 z3="0.463365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H8ClF6N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.58921919999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8ClF6N/c14-11(12(15,16)17,13(18,19)20)7-9-6-5-8-3-1-2-4-10(8)21-9/h1-6H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,14,10,16,11,15,9,12,13,1,2,3,4,5,6,7,8/E:(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,21.2/rA:29ClFFFFFFN2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s8s10;s2s3s4s9;s5s6s7s9;s11;s8;s15;s14s16;s15;s16;s18;s19s20;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.016853 0.000000 4.064757 2.266779 0.000000 3.166069 2.255850 2.262407 0.000000 4.055882 4.319510 2.796302 3.358408 0.000000 3.117766 4.887429 4.329634 4.256019 2.265640 0.000000 3.039622 4.278316 3.735485 2.704747 2.263306 2.255848 0.000000 4.483500 3.077898 3.331103 4.836349 4.839449 5.259904 5.867953 0.000000 1.887511 2.451690 2.446385 2.472518 2.448782 2.442158 2.492038 3.447354 0.000000 2.838981 3.085658 2.934439 3.841865 2.976825 2.837684 3.804629 2.433852 1.552873 0.000000 3.373219 2.930477 3.486345 4.499307 4.396200 4.283652 5.096686 1.348180 2.625425 1.523300 0.000000 2.774030 1.401095 1.407686 1.408077 2.977113 3.819834 3.057938 3.447344 1.560897 2.596864 3.144089 0.000000 2.756442 3.815219 3.084389 2.915525 1.412750 1.411782 1.396540 4.726277 1.562681 2.533731 3.951152 2.581842 0.000000 3.410693 3.623795 4.742711 5.312082 5.511450 4.888603 5.804878 2.447626 3.444238 2.577634 1.435971 4.102785 4.788517 0.000000 5.414614 3.812920 4.470945 5.859419 6.218287 6.557760 7.136288 1.388033 4.679206 3.722267 2.350755 4.539887 6.051198 2.792200 0.000000 5.500402 4.392465 5.541113 6.546090 7.114156 7.044902 7.725168 2.485304 5.244079 4.326509 2.804038 5.291486 6.696629 2.445099 1.449776 0.000000 4.583631 4.291121 5.627213 6.277903 6.775029 6.280818 7.101418 2.851265 4.699728 3.844827 2.440455 5.079318 6.119256 1.394520 2.462552 1.432418 0.000000 6.664421 4.615482 4.970259 6.594281 6.990747 7.665632 8.107846 2.421975 5.748124 4.852741 3.650232 5.344398 7.043306 4.223316 1.431143 2.486303 3.773798 0.000000 6.801754 5.536319 6.765478 7.761022 8.506881 8.473993 9.107979 3.771794 6.638551 5.755181 4.233878 6.564536 8.111585 3.777600 2.486318 1.431959 2.521449 2.850374 0.000000 7.735336 5.685956 6.281159 7.772075 8.372479 8.959383 9.399378 3.701984 7.008351 6.125735 4.801745 6.576841 8.364889 5.075655 2.451575 2.843789 4.274824 1.397117 2.455563 0.000000 7.796212 6.086031 7.074918 8.296841 9.051262 9.319195 9.849936 4.232797 7.394304 6.507722 5.037997 7.111351 8.838904 4.897114 2.845238 2.453181 3.784335 2.457814 1.396858 1.432706 0.000000 3.800170 3.518798 2.626364 4.082409 2.592573 3.126665 4.059525 2.478054 2.154229 1.105380 2.132128 2.841477 2.720044 3.426006 3.851673 4.749604 4.546558 4.733212 6.131856 6.087970 6.686949 0.000000 2.964538 4.045400 3.942719 4.609080 3.277997 2.395589 3.957377 3.259499 2.145293 1.103170 2.165677 3.515125 2.679993 2.754704 4.434376 4.822004 4.100682 5.642937 6.237990 6.855766 7.111309 1.791143 0.000000 2.958769 4.079367 5.224915 5.447594 5.547043 4.491202 5.536784 3.418732 3.441836 2.788972 2.194518 4.389354 4.617750 1.093407 3.884551 3.447010 2.171760 5.315450 4.685914 6.153497 5.891905 3.793957 2.610398 0.000000 5.067859 5.119531 6.626784 7.065861 7.670901 6.946850 7.803393 3.947345 5.507145 4.742668 3.444299 5.957558 6.896116 2.169160 3.462947 2.191798 1.096105 4.670049 2.771646 4.938598 4.159169 5.527898 4.845956 2.518729 0.000000 6.903144 4.669867 4.549407 6.407016 6.618216 7.591913 7.937157 2.614372 5.727094 4.890307 3.958369 5.198567 6.878753 4.828021 2.169289 3.465652 4.630155 1.094140 3.944244 2.184110 3.463148 4.542090 5.755899 5.892299 5.603533 0.000000 7.161368 6.210148 7.628533 8.425618 9.258279 9.007367 9.689444 4.665188 7.254343 6.412370 4.900339 7.280028 8.736945 4.149107 3.478044 2.187619 2.764965 3.947039 1.096666 3.454145 2.170287 6.910885 6.778132 4.883556 2.562627 5.040879 0.000000 8.698218 6.463115 6.878849 8.464965 9.064429 9.828430 10.194680 4.583574 7.868588 7.016002 5.771879 7.321189 9.174620 6.143636 3.446090 3.939039 5.370186 2.163804 3.439678 1.095362 2.189648 6.865412 7.785126 7.227612 6.017984 2.525081 4.349422 0.000000 8.792853 7.072768 8.117274 9.296727 10.142897 10.397785 10.914327 5.327833 8.464665 7.594383 6.114285 8.149671 9.922497 5.884114 3.940499 3.448320 4.681108 3.441653 2.164933 2.190107 1.095390 7.780387 8.176531 6.834877 4.877781 4.362244 2.503666 2.509738 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H8ClF6N</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="-1.932618"
                                 y3="1.651994"
                                 z3="1.112935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.30985"
                                 y3="-0.836164"
                                 z3="1.63933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.208352"
                                 y3="-2.211313"
                                 z3="0.077297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.491688"
                                 y3="-1.397775"
                                 z3="1.75351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.251555"
                                 y3="-1.147996"
                                 z3="-1.508256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.465999"
                                 y3="1.10715"
                                 z3="-1.546454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-4.266536"
                                 y3="-0.069952"
                                 z3="0.203524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.494518"
                                 y3="-0.48858"
                                 z3="-0.82986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.79676"
                                 y3="0.160555"
                                 z3="-0.035911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.743222"
                                 y3="0.41409"
                                 z3="-1.148203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.703565"
                                 y3="0.596344"
                                 z3="-0.707711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.452364"
                                 y3="-1.068633"
                                 z3="0.862358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.203672"
                                 y3="0.008964"
                                 z3="-0.698927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.185826"
                                 y3="1.869536"
                                 z3="-0.25118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.831059"
                                 y3="-0.375569"
                                 z3="-0.472755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.399437"
                                 y3="0.865754"
                                 z3="0.015009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.526615"
                                 y3="1.997543"
                                 z3="0.110184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.668785"
                                 y3="-1.529443"
                                 z3="-0.59506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.787116"
                                 y3="0.910058"
                                 z3="0.365566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.019115"
                                 y3="-1.457341"
                                 z3="-0.243851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.582009"
                                 y3="-0.231605"
                                 z3="0.239232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.773345"
                                 y3="-0.456919"
                                 z3="-1.828131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.083752"
                                 y3="1.302885"
                                 z3="-1.705936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.500284"
                                 y3="2.71911"
                                 z3="-0.189589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.921103"
                                 y3="2.957095"
                                 z3="0.46386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.213707"
                                 y3="-2.453626"
                                 z3="-0.963749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.216034"
                                 y3="1.849415"
                                 z3="0.734776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.656844"
                                 y3="-2.343204"
                                 z3="-0.335322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.642759"
                                 y3="-0.195663"
                                 z3="0.510152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H8ClF6N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.58921919999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8ClF6N/c14-11(12(15,16)17,13(18,19)20)7-9-6-5-8-3-1-2-4-10(8)21-9/h1-6H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,14,10,16,11,15,9,12,13,1,2,3,4,5,6,7,8/E:(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,21.2/rA:29ClFFFFFFN2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s8s10;s2s3s4s9;s5s6s7s9;s11;s8;s15;s14s16;s15;s16;s18;s19s20;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6190321 0.1602675 0.1506556</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= 55742 LenC2= 9146 LenP2D= 29404.</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= 234 RedAO= T EigKep= 6.64D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 224 224 224 224 224 MxSgAt= 29 MxSgA2= 29.</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">-1612.38167192424</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1611.99151400533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.390157918913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.57524499498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.583730989655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.69085855195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115613556969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.70842912683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017570574877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71941402550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010984898670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72004252617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000628500673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72016920978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126683613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72018324216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014032380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72018753662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004294461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72014688839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040648230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72014648360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000404796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72014743521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000951616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72014771110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72014779570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72014779953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72014779963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.72014779957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000057</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">-1612.72014780</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">1.606297395796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.683389242294e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.526020845891e+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=384676144.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186064 IEndB=      186064 NGot=   939524096 MDV=   561336773</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336773 LenY=   561281576</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=  27495 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523568 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=384499024.</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= 27495 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.38D-14 1.11D-09 XBig12= 4.81D+02 1.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.38D-14 1.11D-09 XBig12= 1.17D+02 1.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.38D-14 1.11D-09 XBig12= 6.46D-01 8.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.38D-14 1.11D-09 XBig12= 6.58D-04 2.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.38D-14 1.11D-09 XBig12= 1.90D-07 3.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.38D-14 1.11D-09 XBig12= 2.97D-11 4.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.38D-14 1.11D-09 XBig12= 5.30D-15 7.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 446 with 90 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 160.37 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">226.197 -21.695 156.991 13.769 18.658 97.917</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">407.990 -52.157 346.423 39.836 61.889 177.377</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">PT2260.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T21:00:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-100.74053 -24.33366 -24.33333 -24.33274 -24.32674 -24.32635 -24.32506 -14.01272 -10.19007 -10.18473 -10.05736 -9.96996 -9.95604 -9.95289 -9.93891 -9.93818 -9.93150 -9.92627 -9.92591 -9.92502 -9.91920 -9.21914 -7.04610 -7.03063 -7.03045 -1.22452 -1.21606 -1.14566 -1.14384 -1.13832 -1.13599 -0.88635 -0.85367 -0.78976 -0.75398 -0.74943 -0.71775 -0.68649 -0.67561 -0.67017 -0.60887 -0.59209 -0.57874 -0.55999 -0.55827 -0.55192 -0.54558 -0.53922 -0.52899 -0.49667 -0.47894 -0.47493 -0.46494 -0.43605 -0.42600 -0.42070 -0.41701 -0.41153 -0.41016 -0.40561 -0.40317 -0.39680 -0.39251 -0.38515 -0.38379 -0.37878 -0.37785 -0.37662 -0.37424 -0.37104 -0.36297 -0.35981 -0.35694 -0.32964 -0.32347 -0.31620 -0.30280 -0.30041 -0.28866 -0.24406 -0.22383 -0.22109</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.10466 -0.09945 -0.06677 -0.03506 -0.01511 0.00849 0.01685 0.01949 0.02719 0.03928 0.04846 0.08802 0.09276 0.10073 0.11232 0.11794 0.11991 0.12363 0.13200 0.13353 0.14482 0.15269 0.16120 0.17260 0.18595 0.19365 0.21066 0.21804 0.22745 0.23421 0.23537 0.24298 0.24865 0.26968 0.27825 0.28563 0.29174 0.29519 0.30659 0.31823 0.32429 0.32699 0.33185 0.33368 0.34685 0.34861 0.35089 0.35678 0.36487 0.36974 0.37248 0.38878 0.39662 0.39986 0.41139 0.42003 0.42522 0.43277 0.44199 0.44984 0.47265 0.48915 0.49423 0.51278 0.52597 0.55257 0.56072 0.57728 0.60110 0.60348 0.61182 0.61954 0.64253 0.66483 0.66810 0.68549 0.70056 0.71351 0.72631 0.73782 0.74855 0.76017 0.76785 0.77689 0.79195 0.82197 0.83075 0.88012 0.88921 0.89488 0.90516 0.91780 0.91940 0.93599 0.94640 0.94792 0.96380 0.97413 1.01007 1.02259 1.02391 1.04405 1.04819 1.06266 1.07461 1.08598 1.10531 1.12588 1.13772 1.14236 1.15517 1.17328 1.18250 1.18771 1.20726 1.25852 1.28390 1.39711 1.40295 1.45069 1.52476 1.79786 1.81512 1.92403 1.93383 2.11909 2.13312 5.88024 5.88830 5.90960 8.73760 22.20063 22.30834 22.34331 22.45144 22.48702 22.53761 22.55603 22.57456 22.64005 22.65313 22.66965 22.73264 22.75822 31.56007 52.89199 52.89731 52.94975 52.95371 53.01278 53.02755 217.62610</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl F F F F F F N C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.076044 -0.129610 -0.132419 -0.132365 -0.138687 -0.140345 -0.117693 -0.019843 -0.354250 -0.548106 0.179759 0.443018 0.450744 -0.319730 -0.098828 0.425377 -0.306999 -0.322334 -0.387176 -0.218531 -0.245473 0.290649 0.276419 0.249305 0.246322 0.267813 0.237354 0.236053 0.233534</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl F F F F F F N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.076044 -0.129610 -0.132419 -0.132365 -0.138687 -0.140345 -0.117693 -0.019843 -0.354250 0.018962 0.179759 0.443018 0.450744 -0.070425 -0.098828 0.425377 -0.060677 -0.054521 -0.149822 0.017522 -0.011940</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">1.62955917e+00 1.04210381e+00 -2.40016022e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.26196908e+02 -2.16947996e+01 1.56991272e+02 1.37693687e+01 1.86584429e+01 9.79174061e+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">-15.8415 -5.4869 -5.2061 -0.0025 -0.0021 -0.0019 18.1501 33.5893 44.8235</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">17.7061 33.4245 44.8092 52.4816 86.7044 120.1893 142.7056 147.8380 179.5019 183.8137 194.7871 219.3891 271.5155 282.3005 290.2045 300.5813 308.7245 348.8468 396.7398 421.1065 442.3416 462.9901 474.6361 483.4732 484.8125 495.0199 518.2692 524.7398 575.9939 614.9346 619.9680 646.7187 689.3736 728.5073 752.1714 763.4039 774.2645 802.0754 838.8308 868.7830 888.1127 897.2941 933.6989 967.2957 974.1785 985.5307 999.5891 1000.3934 1015.9757 1018.3078 1034.1553 1067.6969 1096.7733 1112.5585 1145.9183 1152.6859 1165.8396 1168.2746 1224.6663 1242.0910 1249.5329 1271.8021 1308.5707 1349.4590 1370.1485 1406.3154 1423.5269 1439.9082 1461.0568 1505.2024 1553.5839 1593.0912 1625.6741 3022.2305 3091.0761 3124.6784 3133.9771 3140.1606 3157.9278 3167.8920 3173.0223</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">6.9112 8.3698 17.7210 6.8405 11.9345 8.2767 12.5441 10.7532 4.5302 9.6567 14.9497 13.2956 14.7292 15.8118 6.9918 8.6464 3.2805 11.9854 3.5572 3.0688 9.0134 16.5534 5.0585 3.7720 18.0562 8.0425 6.8137 6.2066 5.5278 7.3124 9.0942 12.0804 3.6602 4.0444 4.7903 1.8406 2.6978 3.2400 1.5216 6.3572 1.8701 4.3056 3.7211 1.3578 3.4818 1.3904 9.3354 1.3459 2.6715 5.1255 7.1584 12.4036 10.9128 1.7860 1.8630 1.8203 7.5882 1.1374 1.9045 2.1893 1.8309 1.8537 2.5046 1.4669 2.8881 4.9985 2.2089 1.0870 3.1012 3.6188 7.2270 6.3968 6.6282 1.0590 1.1021 1.0874 1.0896 1.0894 1.0951 1.0971 1.0994</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0013 0.0055 0.0210 0.0111 0.0529 0.0704 0.1505 0.1385 0.0860 0.1922 0.3342 0.3770 0.6398 0.7424 0.3469 0.4603 0.1842 0.8594 0.3299 0.3206 1.0391 2.0906 0.6714 0.5195 2.5005 1.1611 1.0783 1.0069 1.0805 1.6292 2.0595 2.9769 1.0249 1.2647 1.5968 0.6320 0.9529 1.2281 0.6308 2.8271 0.8691 2.0425 1.9113 0.7485 1.9469 0.7957 5.4958 0.7936 1.6247 3.1315 4.5107 8.3309 7.7343 1.3025 1.4413 1.4250 6.0767 0.9147 1.6829 1.9900 1.6843 1.7666 2.5268 1.5739 3.1944 5.8245 2.6373 1.3278 3.9004 4.8306 10.2773 9.5652 10.3208 5.6988 6.2041 6.2551 6.3051 6.3293 6.4343 6.4871 6.5218</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.3024 0.0559 0.0558 0.6380 0.2013 0.2763 1.5257 0.6873 3.3480 3.6646 1.1934 1.0194 1.2594 0.1668 0.3689 1.2828 2.0656 0.4098 2.6059 6.4756 12.5000 5.2951 3.8704 8.2596 3.4181 1.9233 0.0641 4.0674 13.7313 4.3054 24.7779 13.9965 5.9790 3.4313 11.2805 42.6289 39.7082 0.9761 47.0399 41.7614 3.9049 62.5607 13.2707 2.1276 90.1822 4.5545 12.9014 0.0547 44.0387 82.6347 8.0772 247.3296 91.2956 11.8660 102.4135 96.3797 319.0804 4.2985 1.6689 5.6481 16.0339 3.0010 7.5237 4.6048 6.6325 7.6428 11.4398 25.2021 0.2536 38.3168 13.1412 25.1998 5.4207 3.2425 1.0694 2.6437 6.3413 11.7061 22.4698 10.0645 17.4132</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">17 9 9 9 9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">-0.13 0.06 -0.04 -0.01 0.16 0.07 0.07 0.06 0.11 0.01 0.08 0.06 0.10 -0.08 0.00 -0.01 -0.09 -0.08 -0.01 -0.08 -0.08 0.01 0.03 -0.08 -0.02 0.03 0.01 0.01 0.05 0.04 0.01 0.01 0.06 0.01 0.08 0.06 0.01 -0.05 -0.04 0.00 -0.04 0.22 0.01 -0.01 -0.07 0.01 -0.07 0.08 0.01 -0.08 0.23 0.02 0.01 -0.23 0.01 -0.10 0.07 0.02 -0.03 -0.23 0.02 -0.09 -0.08 0.01 0.07 0.01 0.03 0.07 0.05 0.00 -0.05 0.33 0.00 -0.13 0.35 0.02 0.06 -0.34 0.01 -0.15 0.19 0.02 -0.01 -0.35 0.02 -0.11 -0.09 -0.01 0.02 0.00 0.13 0.12 -0.07 0.24 0.10 -0.11 0.18 -0.08 -0.07 0.01 -0.06 0.08 -0.10 -0.08 0.03 0.04 -0.06 0.10 -0.08 0.07 -0.08 0.02 0.05 -0.03 -0.05 0.15 -0.07 -0.04 0.11 -0.10 0.15 0.05 -0.07 0.00 -0.04 0.05 0.01 0.09 -0.09 -0.09 0.00 -0.02 -0.06 -0.03 0.02 0.00 0.02 -0.03 -0.15 -0.05 0.04 -0.08 -0.11 0.11 -0.18 -0.13 0.13 -0.14 -0.16 0.17 -0.08 0.21 -0.14 -0.08 0.20 0.03 0.05 0.12 -0.11 0.03 0.00 -0.02 -0.19 -0.02 0.01 -0.05 -0.14 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                        <array dataType="xsd:double" id="a1.52" size="3">0.000062063 -0.000024049 0.000041205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000002512 0.000002939 -0.000006812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000004713 0.000002367 0.000005926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000013520 0.000001327 -0.000000778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000005759 0.000013927 0.000006665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000000389 -0.000004434 -0.000008368</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.665773"
                        y3="-1.090524"
                        z3="1.524143"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.618505"
                        y3="-2.073701"
                        z3="-0.282498"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.86364"
                        y3="-1.598244"
                        z3="1.545633"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.637419"
                        y3="-0.636409"
                        z3="-1.577674"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.779811"
                        y3="1.580422"
                        z3="-1.132129"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-4.605631"
                        y3="0.081771"
                        z3="0.337877"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.131863"
                        y3="-0.278586"
                        z3="-0.838635"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.131438"
                        y3="0.284258"
                        z3="0.119655"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.077957"
                        y3="0.737518"
                        z3="-0.927316"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.376903"
                        y3="0.778464"
                        z3="-0.477707"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.820433"
                        y3="-1.11786"
                        z3="0.730998"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.546985"
                        y3="0.319499"
                        z3="-0.541371"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.902789"
                        y3="1.910125"
                        z3="0.232785"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.473748"
                        y3="-0.284199"
                        z3="-0.483743"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.084899"
                        y3="0.807115"
                        z3="0.249318"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.24943"
                        y3="1.918122"
                        z3="0.594973"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.273248"
                        y3="-1.409944"
                        z3="-0.86013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.475651"
                        y3="0.734276"
                        z3="0.582499"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.627565"
                        y3="-1.454662"
                        z3="-0.519891"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.232704"
                        y3="-0.377409"
                        z3="0.205353"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.140601"
                        y3="0.032748"
                        z3="-1.776575"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.393666"
                        y3="1.73452"
                        z3="-1.278456"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.245235"
                        y3="2.747105"
                        z3="0.483035"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.676846"
                        y3="2.768035"
                        z3="1.139409"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.786304"
                        y3="-2.22031"
                        z3="-1.410888"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.936938"
                        y3="1.560129"
                        z3="1.137349"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.235966"
                        y3="-2.319285"
                        z3="-0.806411"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.295889"
                        y3="-0.43169"
                        z3="0.463365"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.58921919999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8ClF6N/c14-11(12(15,16)17,13(18,19)20)7-9-6-5-8-3-1-2-4-10(8)21-9/h1-6H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,19,18,17,14,10,16,11,15,9,12,13,1,2,3,4,5,6,7,8/E:(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,21.2/rA:29ClFFFFFFN2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s1;s9;s8s10;s2s3s4s9;s5s6s7s9;s11;s8;s15;s14s16;s15;s16;s18;s19s20;s10;s10;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
