<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000076554</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.8709"
                        y3="2.7023"
                        z3="-0.0005"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.8699"
                        y3="-2.7028"
                        z3="-0.0007"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.0552"
                        y3="-0.0002"
                        z3="-0.0007"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.1047"
                        y3="-1.0974"
                        z3="-0.0013"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.1047"
                        y3="1.0977"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.4964"
                        y3="0.0001"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0766"
                        y3="0.0001"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3793"
                        y3="-1.2079"
                        z3="0.0011"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.3790"
                        y3="1.2081"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0158"
                        y3="1.2080"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0156"
                        y3="-1.2080"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7131"
                        y3="0.0000"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.9033"
                        y3="-2.1613"
                        z3="0.0010"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.9030"
                        y3="2.1615"
                        z3="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
               </bondArray>
               <formula concise="C 6 H 2 Cl 2 F 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.97410319999994</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/C6H2Cl2FNO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,11,10,12,2,1,3,6,4,5/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s7;s7;s1s9;s2s8;s3s10s11;s8;s9;/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-10756.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=000076554.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000076554</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">35 35 19 16 16 14 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 3 1 0 0 2 0 0 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 4 5 6 7 7 8 8 9 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">10 11 12 6 6 7 8 9 11 13 10 14 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.7217 1.7217 1.3421 1.2548 1.2549 1.4198 1.3948 1.395 1.3949 1.0879 1.3948 1.0879 1.3948 1.3949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">4 4 5 6 6 8 7 7 11 7 7 10 1 1 9 2 2 8 3 3 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">5 7 7 8 9 9 11 13 13 10 14 14 9 12 12 8 12 12 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">122.0065 118.9979 118.9956 119.995 120.0057 119.9992 119.9992 121.2112 118.7896 120.0016 121.2006 118.7978 119.7759 120.225 119.9992 119.7527 120.2492 119.9981 120.0036 119.9936 120.0028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">4 4 5 5 6 6 9 9 6 6 8 8 7 7 13 13 7 7 14 14 1 1 9 9 2 2 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">8 9 8 9 11 13 11 13 10 14 10 14 2 12 2 12 1 12 1 12 3 11 3 11 3 10 3 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">0.0024 179.9181 179.9808 -0.1035 179.9205 -0.0496 0.0047 -179.9653 -179.9252 0.0651 -0.0095 179.9808 -179.9415 0.0047 0.0292 179.9755 -179.9946 0.0047 0.0149 -179.9858 -0.0357 -179.9959 179.9649 0.0047 -0.0237 179.9365 -179.9697 -0.0095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 3570 NPrTT= 18022 LenC2= 3170 LenP2D= 10856.</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= 140 RedAO= T EigKep= 3.48D-04 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 6 out of a maximum of 73</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="36">0.01430 0.01945 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.09831 0.13702 0.16000 0.18703 0.23496 0.24304 0.24925 0.25000 0.25000 0.25000 0.25000 0.28810 0.29648 0.33402 0.34823 0.35055 0.38878 0.42611 0.42645 0.46400 0.46480 0.46484 0.50658 0.55901 0.67868 0.81471</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06754775D-06.</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">0.00038417 0.00000013</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000377 0.00000377</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="63">3.39879 3.39879 2.61820 2.43619 2.43619 2.80889 2.66552 2.66552 2.65294 2.06422 2.65294 2.06422 2.66921 2.66921 2.17465 2.05427 2.05427 2.06855 2.06855 2.14608 2.05922 2.09631 2.12766 2.05922 2.09631 2.12766 2.10082 2.08293 2.09944 2.10082 2.08293 2.09944 2.09010 2.09010 2.10298 0.00063 -3.14096 3.14070 -0.00090 3.14157 0.00003 -0.00002 -3.14156 -3.14156 0.00002 0.00003 -3.14158 -3.14157 0.00000 -0.00002 3.14155 3.14157 -0.00002 -0.00001 3.14159 0.00000 -3.14158 -3.14159 0.00001 -0.00001 3.14157 -3.14158 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="63">0.00020 0.00020 -0.00002 -0.00004 -0.00004 0.00057 0.00013 0.00013 0.00011 0.00006 0.00011 0.00006 0.00023 0.00023 0.00015 -0.00008 -0.00008 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00007 -0.00007 0.00008 0.00008 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="63">0.00057 0.00057 0.00035 0.00016 0.00016 0.00034 -0.00005 -0.00005 -0.00007 -0.00002 -0.00007 -0.00002 -0.00010 -0.00010 0.00031 -0.00018 -0.00018 -0.00022 -0.00023 0.00045 -0.00035 -0.00009 0.00044 -0.00035 -0.00009 0.00044 0.00002 -0.00015 0.00013 0.00002 -0.00015 0.00013 0.00000 0.00000 -0.00001 -0.00068 -0.00069 0.00070 0.00069 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="63">0.00036 0.00036 -0.00023 -0.00028 -0.00028 0.00134 0.00023 0.00023 0.00022 0.00013 0.00022 0.00013 0.00039 0.00039 0.00017 -0.00009 -0.00008 0.00001 0.00001 -0.00002 0.00004 0.00012 -0.00015 0.00004 0.00012 -0.00015 -0.00014 0.00009 0.00004 -0.00014 0.00009 0.00005 0.00007 0.00007 -0.00014 -0.00002 -0.00002 0.00011 0.00011 0.00001 -0.00003 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="63">0.00093 0.00093 0.00012 -0.00012 -0.00013 0.00167 0.00018 0.00018 0.00014 0.00011 0.00015 0.00011 0.00030 0.00030 0.00050 -0.00025 -0.00025 -0.00021 -0.00021 0.00043 -0.00032 0.00002 0.00029 -0.00032 0.00003 0.00029 -0.00012 -0.00005 0.00017 -0.00012 -0.00006 0.00018 0.00007 0.00007 -0.00015 -0.00070 -0.00070 0.00081 0.00080 0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="63">3.39972 3.39972 2.61832 2.43606 2.43607 2.81057 2.66570 2.66570 2.65309 2.06433 2.65309 2.06433 2.66951 2.66951 2.17515 2.05402 2.05402 2.06834 2.06834 2.14651 2.05890 2.09633 2.12795 2.05890 2.09633 2.12795 2.10070 2.08287 2.09961 2.10070 2.08287 2.09962 2.09018 2.09018 2.10283 -0.00007 3.14152 3.14150 -0.00009 -3.14159 0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 -0.00001 3.14158 3.14159 -0.00001 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000</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">0.000566 0.000101 0.001224 0.000384</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">-9.649293e-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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 4 5 6 7 7 8 8 9 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">10 11 12 6 6 7 8 9 11 13 10 14 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.7986 1.7986 1.3855 1.2892 1.2892 1.4864 1.4105 1.4105 1.4039 1.0923 1.4039 1.0923 1.4125 1.4125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0006|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">4 4 5 6 6 8 7 7 11 7 7 10 1 1 9 2 2 8 3 3 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">5 7 7 8 9 9 11 13 13 10 14 14 9 12 12 8 12 12 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">124.5981 117.701 117.7008 118.5192 118.5194 122.9614 117.9844 120.1096 121.906 117.9844 120.1095 121.9061 120.3682 119.3428 120.289 120.3681 119.3428 120.289 119.7541 119.7541 120.4917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">4 4 5 5 6 6 9 9 6 6 8 8 7 7 13 13 7 7 14 14 1 1 9 9 2 2 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="27">8 9 8 9 11 13 11 13 10 14 10 14 2 12 2 12 1 12 1 12 3 11 3 11 3 10 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="27">0.0363 180.0362 179.9486 -0.0515 -180.0012 0.0015 -0.0011 -179.9984 -179.9981 0.0009 0.0017 -179.9992 180.0015 0.0001 -0.0013 179.9973 179.9985 -0.0014 -0.0005 179.9996 0.0001 -179.9994 -179.9999 0.0005 -0.0008 179.9988 -179.9994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.8709"
                                 y3="2.7023"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.8699"
                                 y3="-2.7028"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.0552"
                                 y3="-0.0002"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.1047"
                                 y3="-1.0974"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.1047"
                                 y3="1.0977"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.4964"
                                 y3="0.0001"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0766"
                                 y3="0.0001"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3793"
                                 y3="-1.2079"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.3790"
                                 y3="1.2081"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.0158"
                                 y3="1.2080"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0156"
                                 y3="-1.2080"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.7131"
                                 y3="0.0000"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.9033"
                                 y3="-2.1613"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.9030"
                                 y3="2.1615"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 2 Cl 2 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.97410319999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H2Cl2FNO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,11,10,12,2,1,3,6,4,5/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s7;s7;s1s9;s2s8;s3s10s11;s8;s9;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 5.405100 0.000000 2.950605 2.951099 0.000000 6.260536 5.227232 6.256854 0.000000 5.227938 6.260227 6.256976 2.195100 0.000000 5.135679 5.135197 5.551600 1.254805 1.254892 0.000000 3.998705 3.998441 4.131800 2.306014 2.306061 1.419801 0.000000 4.511437 2.700672 3.640650 2.727640 3.569818 2.437494 1.394809 0.000000 2.700867 4.511396 3.640566 3.569982 2.727935 2.437755 1.394959 2.416000 0.000000 1.721665 4.002979 2.370422 4.721588 4.121976 3.714104 2.416022 2.789781 1.394800 0.000000 4.002747 1.721702 2.370390 4.121785 4.721560 3.713980 2.415948 1.394900 2.789704 2.416000 0.000000 2.706904 2.707345 1.342100 4.941203 4.941269 4.209500 2.789700 2.416022 2.415862 1.394809 1.394909 0.000000 5.599178 2.825573 4.509998 2.445005 3.932842 2.685073 2.168336 1.087910 3.409948 3.877516 2.142652 3.393636 0.000000 2.826126 5.599142 4.510022 3.932927 2.445231 2.685251 2.168361 3.409856 1.087910 2.142652 3.877442 3.393532 4.322800 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8037121 0.5814299 0.3373678</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-14.23713 -10.05212 -10.01539 -10.01538 -10.00460 -9.97015 -9.97012 -9.23050 -9.23048 -7.05650 -7.05650 -7.04221 -7.04220 -7.04133 -7.04133 -1.18895 -1.16602 -0.99511 -0.89274 -0.86325 -0.83215 -0.77140 -0.72107 -0.68951 -0.61686 -0.57399 -0.54412 -0.52307 -0.51269 -0.51146 -0.46923 -0.45875 -0.45775 -0.44503 -0.43572 -0.40698 -0.39454 -0.36966 -0.36634 -0.32797 -0.31630 -0.30939 -0.28892 -0.28109 -0.27079 -0.26381 -0.25458</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.15546 -0.09587 -0.06565 -0.05458 0.00234 0.05590 0.05616 0.08243 0.12560 0.13381 0.15260 0.15852 0.19099 0.19759 0.21757 0.23851 0.25897 0.28291 0.28312 0.28871 0.29021 0.32898 0.33324 0.34523 0.35574 0.35729 0.35761 0.36050 0.37625 0.42313 0.45476 0.45877 0.48135 0.48960 0.50266 0.51992 0.53626 0.55962 0.58321 0.61262 0.62861 0.63853 0.65516 0.66198 0.67606 0.69123 0.70996 0.71451 0.71941 0.79454 0.85740 0.86709 0.87456 0.89518 0.92546 0.93417 0.94685 0.99855 1.01001 1.11268 1.11882 1.12440 1.22953 1.34039 1.36344 1.53425 1.76996 1.90870 5.82887 5.83733 5.85560 5.86369 5.86887 5.87944 8.76478 8.86538 22.16731 22.48192 22.48881 22.57696 22.62587 22.73021 31.32750 41.44271 41.56391 52.94359 217.66997 217.79062</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">14  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="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">0.74384 1.22401 0.97475 1.00951 1.09577 0.92119 1.79911 1.78666 1.80246 0.22681 0.22806 0.22733 0.88612 0.72566 0.91998 0.82607 0.58562 0.94557 0.74384 1.22401 0.97475 1.00951 1.09577 0.92119 1.79912 1.78665 1.80246 0.22681 0.22806 0.22733 0.88628 0.72548 0.91998 0.82632 0.58539 0.94557 1.13096 0.86130 1.02977 0.90713 1.10536 1.43969 1.38789 0.30205 0.47336 0.48493 1.13268 0.85887 0.98722 0.92071 1.26666 1.01132 1.03897 0.37997 0.23296 0.35804 1.13268 0.85887 0.98722 0.92074 1.26667 1.01125 1.03896 0.38002 0.23298 0.35807 1.15951 0.83051 0.89751 0.58289 1.02497 0.96399 0.98565 0.17160 0.05641 0.30519 1.17426 0.81400 0.77058 0.28627 0.80585 0.96267 0.86279 -0.06055 -0.31580 0.21801 1.17432 0.81402 0.75339 0.54054 0.91305 0.96282 0.76354 0.10584 0.16611 0.18836 1.17432 0.81402 0.75338 0.54049 0.91305 0.96278 0.76356 0.10592 0.16607 0.18836 1.17428 0.81401 0.74446 0.64781 0.93361 0.83674 0.85809 0.06787 -0.05783 0.26890 1.17428 0.81401 0.74445 0.64787 0.93358 0.83669 0.85805 0.06804 -0.05790 0.26891 1.17436 0.81388 0.78128 0.19262 0.71589 0.96492 0.86094 0.04679 -0.25730 0.15212 0.50349 0.17849 0.50349 0.17852</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2459 -0.0001 0.0020</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.3625 -79.1582 -79.2048</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0025 -0.0054 -0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.4540 6.7503 6.7037 0.0025 -0.0054 -0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.2697 0.0054 0.0150 -16.1921 0.0018 0.0353 -25.8816 0.0033 0.0055 0.0138</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2188.1282 -1397.3273 -77.5076 -0.0064 -0.0358 -0.0383 -0.0069 0.0451 -0.0096 -581.3358 -322.6782 -260.1492 -0.0259 -0.0173 -0.0145</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="1.943817"
                                 y3="2.769337"
                                 z3="-0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.943339"
                                 y3="-2.769665"
                                 z3="0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.10634"
                                 y3="-0.000265"
                                 z3="0.00021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.143201"
                                 y3="-1.141145"
                                 z3="0.00048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.143006"
                                 y3="1.141692"
                                 z3="0.000639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.543822"
                                 y3="0.00022"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.05742"
                                 y3="0.000094"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.384062"
                                 y3="-1.239336"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.383847"
                                 y3="1.23941"
                                 z3="-0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.019967"
                                 y3="1.226184"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.019755"
                                 y3="-1.226352"
                                 z3="0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.720848"
                                 y3="-0.000145"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.95279"
                                 y3="-2.171939"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.952417"
                                 y3="2.17211"
                                 z3="-0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 2 Cl 2 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.97410319999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H2Cl2FNO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,11,10,12,2,1,3,6,4,5/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s7;s7;s1s9;s2s8;s3s10s11;s8;s9;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 5.539003 0.000000 3.003690 3.003689 0.000000 6.416356 5.340878 6.352824 0.000000 5.340880 6.416356 6.352825 2.282837 0.000000 5.273226 5.273224 5.650162 1.289174 1.289177 0.000000 4.083642 4.083641 4.163760 2.377585 2.377585 1.486402 0.000000 4.635568 2.785445 3.703809 2.760886 3.644319 2.490194 1.410532 0.000000 2.785444 4.635567 3.703809 3.644321 2.760888 2.490198 1.410533 2.478747 0.000000 1.798561 4.101149 2.420150 4.789177 4.163830 3.768764 2.412225 2.837267 1.403876 0.000000 4.101149 1.798562 2.420150 4.163828 4.789176 3.768762 2.412225 1.403878 2.837267 2.452535 0.000000 2.778443 2.778443 1.385491 4.996084 4.996085 4.264671 2.778268 2.442590 2.442589 1.412486 1.412485 0.000000 5.727700 2.957168 4.603553 2.420834 3.972052 2.692520 2.174553 1.092337 3.458468 3.929250 2.187480 3.444566 0.000000 2.957169 5.727700 4.603554 3.972052 2.420835 2.692522 2.174552 3.458467 1.092337 2.187481 3.929250 3.444566 4.344049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7650613 0.5598220 0.3232724</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= 133 133 133 133 133 MxSgAt= 14 MxSgA2= 14.</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 3570 NPrTT= 18022 LenC2= 3157 LenP2D= 10757.</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= 140 RedAO= T EigKep= 4.24D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 133 133 133 133 133 MxSgAt= 14 MxSgA2= 14.</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">-1453.82224460090</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.80938753871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012857062191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.08371659347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274329054765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.07902691913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004689674341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.09689947276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017872553630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.09973574465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002836271886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.09983503744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099292788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10002295260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187915158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10003259919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009646598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10021149662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178897424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10021167958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10021153587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10021162314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10021177620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10021178645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10021178655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10021178658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10021178658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1454.10021179</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">1.450205324423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.146634451649e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.388387278035e+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=50193983.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79058 IEndB=       79058 NGot=   402653184 MDV=   353860742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860742 LenY=   353840701</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=   9870 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">8.83603637e-01 -4.61871254e-05 7.88128883e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">17 17 9 8 8 7 6 6 6 6 6 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019913939 0.032206665 -0.000018462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019928858 -0.032164691 -0.000001870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035798237 0.000003917 -0.000006054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016409706 -0.047863477 -0.000053327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016363032 0.047790795 -0.000005412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007265904 0.000092966 0.000092972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032074203 0.000074307 -0.000069488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002442329 -0.015840827 0.000008304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002599745 0.015778133 0.000017039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017308518 -0.015457748 0.000047299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017356023 0.015502126 0.000005763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018564913 -0.000130676 -0.000018866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004706773 -0.001400337 0.000001716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004698293 0.001408847 0.000000385</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047863477</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017131204</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">-1454.11442304904</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11478835338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365304331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11473089457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057458802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481643585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085541273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481855046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002114610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481905196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000501501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906659</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">-1454.11481907</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.449297393565e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.108641077977e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.370050712145e+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=50193983.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79058 IEndB=       79058 NGot=   402653184 MDV=   353860742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860742 LenY=   353840701</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=   9870 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="140">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-100.748669 -100.748669 -24.330706 -18.826762 -18.826752 -14.238516 -10.058713 -10.025864 -10.025845 -10.013976 -9.979127 -9.979103 -9.227372 -9.227347 -7.053909 -7.053909 -7.039151 -7.039150 -7.038424 -7.038424 -1.165882 -1.137280 -0.982454 -0.880401 -0.841057 -0.815771 -0.761416 -0.725926 -0.681600 -0.614917 -0.573346 -0.539000 -0.516609 -0.512349 -0.496194 -0.461724 -0.455440 -0.453776 -0.444233 -0.434584 -0.402648 -0.387855 -0.366784 -0.359178 -0.323915 -0.313042 -0.306696 -0.294045 -0.282309 -0.273235 -0.269343 -0.264387 -0.164833 -0.102580 -0.086468 -0.079795 -0.032543 0.026943 0.042460 0.047557 0.103827 0.125046 0.128628 0.155066 0.170620 0.177854 0.215125 0.217739 0.256673 0.277013 0.279148 0.284049 0.288544 0.320431 0.329175 0.329943 0.335906 0.347566 0.356739 0.358097 0.375855 0.419274 0.446400 0.454585 0.476360 0.484224 0.494707 0.505455 0.528925 0.543257 0.571221 0.603170 0.616591 0.639240 0.647352 0.660107 0.672008 0.686346 0.707598 0.712728 0.712788 0.795726 0.845071 0.856708 0.879460 0.888909 0.922342 0.922996 0.939360 0.999865 1.002935 1.092943 1.102385 1.131259 1.231209 1.332739 1.348493 1.516960 1.729612 1.896315 5.830922 5.838058 5.856619 5.863856 5.868821 5.879802 8.726349 8.822490 22.159687 22.467149 22.481367 22.557623 22.616461 22.705050 31.314955 41.421386 41.532553 52.939931 217.621422 217.734259</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">137.016835 137.016926 37.167121 29.115749 29.117567 22.046778 15.956200 15.954580 15.956430 15.954658 15.952390 15.954896 21.398564 21.398507 20.478512 20.478529 20.498301 20.498319 20.498824 20.498828 3.651915 2.499873 2.817323 1.826535 2.497414 2.380482 2.361347 2.165733 2.171826 1.873710 2.366590 2.040079 1.603024 2.601801 1.690626 2.480596 1.945042 1.928302 1.813522 2.034867 2.291350 2.008841 2.660323 1.694788 1.959564 2.422558 2.478340 2.450449 2.408961 2.088838 1.881976 2.593590 2.499286 1.633081 2.867949 2.116363 2.817497 3.109734 2.066869 3.095035 1.968652 1.783040 2.377743 1.153939 2.996666 1.901092 2.210714 1.271356 1.355145 1.732930 1.593792 1.397790 1.396763 2.344233 1.827067 2.050601 2.899381 2.326141 1.512559 1.577082 2.321415 1.996170 2.041925 1.487708 2.870303 2.658143 2.127982 2.504698 2.557656 2.951229 2.505230 2.782102 2.751307 3.169530 2.787497 2.969971 3.060265 2.969319 2.808085 2.356066 2.549788 2.282508 2.889081 2.972453 2.650061 3.339580 2.802790 2.925084 3.110663 2.928993 3.069306 3.497311 3.545394 3.594359 2.798776 3.497385 3.525847 4.866800 5.370258 6.408916 16.515339 16.514069 16.550463 16.548374 16.541422 16.535668 34.837133 34.897909 57.407761 57.409199 57.405647 57.393848 57.398342 57.384887 80.066836 105.851850 105.838047 135.434620 561.873710 561.997569</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.449297393565D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT441.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T04:51:32.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl F O O N C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.071500 0.071481 -0.122435 -0.187387 -0.187452 0.021764 0.481911 -0.381989 -0.381957 -0.287950 -0.287994 0.554506 0.318016 0.317987</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-14.23852 -10.05871 -10.02586 -10.02584 -10.01398 -9.97913 -9.97910 -9.22737 -9.22735 -7.05391 -7.05391 -7.03915 -7.03915 -7.03842 -7.03842 -1.16588 -1.13728 -0.98245 -0.88040 -0.84106 -0.81577 -0.76142 -0.72593 -0.68160 -0.61492 -0.57335 -0.53900 -0.51661 -0.51235 -0.49619 -0.46172 -0.45544 -0.45378 -0.44423 -0.43458 -0.40265 -0.38786 -0.36678 -0.35918 -0.32391 -0.31304 -0.30670 -0.29405 -0.28231 -0.27323 -0.26934 -0.26439</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.16483 -0.10258 -0.08647 -0.07980 -0.03254 0.02694 0.04246 0.04756 0.10383 0.12505 0.12863 0.15507 0.17062 0.17785 0.21513 0.21774 0.25667 0.27701 0.27915 0.28405 0.28854 0.32043 0.32918 0.32994 0.33591 0.34757 0.35674 0.35810 0.37585 0.41927 0.44640 0.45459 0.47636 0.48422 0.49471 0.50545 0.52893 0.54326 0.57122 0.60317 0.61659 0.63924 0.64735 0.66011 0.67201 0.68635 0.70760 0.71273 0.71279 0.79573 0.84507 0.85671 0.87946 0.88891 0.92234 0.92300 0.93936 0.99986 1.00294 1.09294 1.10238 1.13126 1.23121 1.33274 1.34849 1.51696 1.72961 1.89632 5.83092 5.83806 5.85662 5.86386 5.86882 5.87980 8.72635 8.82249 22.15969 22.46715 22.48137 22.55762 22.61646 22.70505 31.31496 41.42139 41.53255 52.93993 217.62142 217.73426</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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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">10  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">11  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">0.74386 1.22398 0.97504 1.00975 1.09779 0.92303 1.79822 1.78608 1.80263 0.22719 0.22846 0.22753 0.87100 0.71329 0.91958 0.83707 0.61756 0.95841 0.74386 1.22398 0.97504 1.00975 1.09779 0.92303 1.79823 1.78608 1.80263 0.22719 0.22846 0.22753 0.87105 0.71324 0.91958 0.83714 0.61749 0.95841 1.13101 0.86126 1.03182 0.91311 1.08387 1.43766 1.39033 0.31877 0.47759 0.49133 1.13277 0.85880 0.99353 0.92986 1.27192 0.97464 1.03582 0.39247 0.23393 0.36545 1.13277 0.85880 0.99353 0.92986 1.27199 0.97457 1.03582 0.39250 0.23389 0.36545 1.15966 0.83047 0.89503 0.64358 1.00144 0.94435 0.96453 0.17803 0.05018 0.31089 1.17439 0.81402 0.76951 0.35175 0.77599 0.94983 0.85100 -0.06472 -0.29185 0.22649 1.17435 0.81405 0.75451 0.54956 0.90929 0.95546 0.76021 0.09861 0.15317 0.19260 1.17435 0.81405 0.75451 0.54956 0.90927 0.95548 0.76021 0.09860 0.15318 0.19260 1.17440 0.81403 0.74065 0.68752 0.91320 0.80989 0.84599 0.05275 -0.06324 0.26527 1.17440 0.81403 0.74065 0.68752 0.91322 0.80987 0.84599 0.05275 -0.06324 0.26527 1.17444 0.81392 0.77818 0.25925 0.70118 0.94866 0.85396 0.04486 -0.27678 0.16452 0.49932 0.18199 0.49932 0.18199</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl F O O N C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.039530 0.039530 -0.136756 -0.189190 -0.189192 0.021840 0.443598 -0.361812 -0.361810 -0.240461 -0.240462 0.537806 0.318690 0.318690</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">6.37627902e-01 -5.71946925e-05 -6.38856532e-04</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">1.6207 -0.0001 -0.0016</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6207</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.6561 -79.4790 -79.8679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0018 0.0051 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.3217 6.8553 6.4664 0.0018 0.0051 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.3987 0.0042 -0.0241 -19.0993 -0.0007 -0.0274 -27.6512 0.0021 -0.0104 0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2268.9871 -1466.7367 -78.6612 0.0394 0.0702 0.0292 0.0365 0.0117 0.0427 -603.3654 -337.6437 -273.2834 0.0093 0.0099 0.0054</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">-1454.1148191</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.765E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.61E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.9043815,5.0967817,4.8075998,0.0013179,0.003774,-0.0004273</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H2Cl2F1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6376279 -0.0000572 -0.0006389</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="1.94381703"
                        y3="2.76933729"
                        z3="-0.00007554">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000091838 0.000175406 0.000000555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000091916 -0.000175124 0.000000865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000021906 -0.000000069 0.000000203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000101550 -0.000007998 -0.000068977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000102217 0.000006206 -0.000070101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000769624 0.000002230 0.000197287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000487181 0.000000382 -0.000047737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000053778 -0.000068538 -0.000010904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000055555 0.000067707 -0.000008287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000094732 0.000022956 0.000003976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000095785 -0.000023145 0.000002725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000257247 -0.000000054 -0.000001024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000020384 -0.000058705 0.000001318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020186 0.000058748 0.000000103</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.94333916"
                        y3="-2.76966538"
                        z3="0.00028655"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.10633953"
                        y3="-0.00026459"
                        z3="0.00020961"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.1432013"
                        y3="-1.14114499"
                        z3="0.00047972"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.14300575"
                        y3="1.14169157"
                        z3="0.0006388"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.54382248"
                        y3="0.00022045"
                        z3="-0.00025543"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.05742008"
                        y3="0.00009448"
                        z3="-0.00010984"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38406236"
                        y3="-1.23933642"
                        z3="0.00003272"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.38384724"
                        y3="1.23941025"
                        z3="-0.00012303"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.01996673"
                        y3="1.22618357"
                        z3="-0.000025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.01975522"
                        y3="-1.22635172"
                        z3="0.00014281"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.72084808"
                        y3="-0.0001448"
                        z3="0.00011264"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.95278988"
                        y3="-2.17193941"
                        z3="0.00000962"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.95241664"
                        y3="2.17210971"
                        z3="-0.00022362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.97410319999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H2Cl2FNO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,11,10,12,2,1,3,6,4,5/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s7;s7;s1s9;s2s8;s3s10s11;s8;s9;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000076554</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H2Cl2FNO2)]</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="1.94382"
                        y3="2.76934"
                        z3="-0.00008"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.94334"
                        y3="-2.76967"
                        z3="0.00029"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.10634"
                        y3="-0.00027"
                        z3="0.00021"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.1432"
                        y3="-1.14115"
                        z3="0.00048"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.14301"
                        y3="1.14169"
                        z3="0.00064"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.54382"
                        y3="0.00022"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.05742"
                        y3="0.00009"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38406"
                        y3="-1.23934"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.38385"
                        y3="1.23941"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.01997"
                        y3="1.22618"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.01975"
                        y3="-1.22635"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.72085"
                        y3="-0.00015"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.95279"
                        y3="-2.17194"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.95242"
                        y3="2.17211"
                        z3="-0.00022"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
               </bondArray>
               <formula concise="C 6 H 2 Cl 2 F 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.97410319999994</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/C6H2Cl2FNO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,11,10,12,2,1,3,6,4,5/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s7;s7;s1s9;s2s8;s3s10s11;s8;s9;/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-11146.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=000076554-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000076554</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">35 35 19 16 16 14 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 3 1 0 0 2 0 0 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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">0.000770 0.000161 0.002148 0.000616</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">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.375809e-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">835.1781770526</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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="1.943817"
                                 y3="2.769337"
                                 z3="-0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.943339"
                                 y3="-2.769665"
                                 z3="0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.10634"
                                 y3="-0.000265"
                                 z3="0.00021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.143201"
                                 y3="-1.141145"
                                 z3="0.00048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.143006"
                                 y3="1.141692"
                                 z3="0.000639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.543822"
                                 y3="0.00022"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.05742"
                                 y3="0.000094"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.384062"
                                 y3="-1.239336"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.383847"
                                 y3="1.23941"
                                 z3="-0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.019967"
                                 y3="1.226184"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.019755"
                                 y3="-1.226352"
                                 z3="0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.720848"
                                 y3="-0.000145"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.95279"
                                 y3="-2.171939"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.952417"
                                 y3="2.17211"
                                 z3="-0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 2 Cl 2 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.97410319999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H2Cl2FNO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,11,10,12,2,1,3,6,4,5/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s7;s7;s1s9;s2s8;s3s10s11;s8;s9;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 5.539002 0.000000 3.003690 3.003689 0.000000 6.416356 5.340877 6.352824 0.000000 5.340880 6.416356 6.352825 2.282837 0.000000 5.273226 5.273223 5.650162 1.289174 1.289178 0.000000 4.083642 4.083640 4.163760 2.377585 2.377586 1.486402 0.000000 4.635567 2.785445 3.703809 2.760886 3.644320 2.490193 1.410531 0.000000 2.785444 4.635567 3.703809 3.644321 2.760889 2.490198 1.410533 2.478746 0.000000 1.798561 4.101149 2.420151 4.789177 4.163830 3.768764 2.412226 2.837267 1.403876 0.000000 4.101149 1.798561 2.420150 4.163828 4.789177 3.768761 2.412224 1.403877 2.837266 2.452536 0.000000 2.778443 2.778443 1.385492 4.996084 4.996085 4.264670 2.778268 2.442589 2.442588 1.412486 1.412485 0.000000 5.727699 2.957168 4.603553 2.420834 3.972052 2.692519 2.174552 1.092337 3.458468 3.929251 2.187480 3.444565 0.000000 2.957170 5.727700 4.603555 3.972052 2.420835 2.692522 2.174553 3.458467 1.092337 2.187481 3.929250 3.444566 4.344049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H2Cl2FNO2</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="1.600807"
                                 y3="-2.7695"
                                 z3="0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.600801"
                                 y3="2.769502"
                                 z3="-0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.763566"
                                 y3="0.000003"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.485878"
                                 y3="1.141416"
                                 z3="-0.000359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.485878"
                                 y3="-1.141421"
                                 z3="-0.000518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.886596"
                                 y3="0.0000"
                                 z3="0.000376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.400194"
                                 y3="-0.000001"
                                 z3="0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.726731"
                                 y3="1.239372"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.726727"
                                 y3="-1.239374"
                                 z3="0.000244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.677088"
                                 y3="-1.226268"
                                 z3="0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.677085"
                                 y3="1.226268"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.378074"
                                 y3="0.000001"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.295379"
                                 y3="2.172023"
                                 z3="0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.295377"
                                 y3="-2.172026"
                                 z3="0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 2 Cl 2 F 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.97410319999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H2Cl2FNO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,7,11,10,12,2,1,3,6,4,5/E:(1,2)(4,5)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s7;s7;s1s9;s2s8;s3s10s11;s8;s9;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7650614 0.5598220 0.3232724</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= 3570 NPrTT= 18022 LenC2= 3157 LenP2D= 10757.</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= 140 RedAO= T EigKep= 4.24D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 133 133 133 133 133 MxSgAt= 14 MxSgA2= 14.</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">-1453.82848343301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.77237478660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056108646415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.09139918853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319024401928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.08483264902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006566539501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.10879027900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023957629972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11427302561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005482746609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11460877373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000335748125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11462733550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018561769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11463317141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005835906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11463589145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002720041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481879428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182902831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481903631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481893710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.11481906565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1454.11481907</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.449297391959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.108641125813e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.370050737736e+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=50194207.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79282 IEndB=       79282 NGot=   402653184 MDV=   353860518</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860518 LenY=   353840477</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=   9870 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=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 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=11111111111111</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= 402652900 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=50119470.</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= 9870 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 1.02D-14 2.22D-09 XBig12= 4.09D+02 1.40D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 1.02D-14 2.22D-09 XBig12= 7.21D+02 9.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 1.02D-14 2.22D-09 XBig12= 1.47D+00 2.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 1.02D-14 2.22D-09 XBig12= 5.37D-03 1.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 1.02D-14 2.22D-09 XBig12= 1.58D-06 2.29D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.02D-14 2.22D-09 XBig12= 6.44D-10 3.55D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.02D-14 2.22D-09 XBig12= 1.25D-13 5.72D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.02D-14 2.22D-09 XBig12= 2.97D-16 2.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 232 with 45 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 102.11 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">136.536 0.000 134.382 0.004 -0.004 35.406</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">285.635 0.000 330.111 0.012 -0.005 49.574</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">PT377.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T04:53:12.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-100.74867 -100.74867 -24.33071 -18.82676 -18.82675 -14.23852 -10.05871 -10.02586 -10.02584 -10.01398 -9.97913 -9.97910 -9.22737 -9.22735 -7.05391 -7.05391 -7.03915 -7.03915 -7.03842 -7.03842 -1.16588 -1.13728 -0.98245 -0.88040 -0.84106 -0.81577 -0.76142 -0.72593 -0.68160 -0.61492 -0.57335 -0.53900 -0.51661 -0.51235 -0.49619 -0.46172 -0.45544 -0.45378 -0.44423 -0.43458 -0.40265 -0.38786 -0.36678 -0.35918 -0.32391 -0.31304 -0.30670 -0.29405 -0.28231 -0.27323 -0.26934 -0.26439</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.16483 -0.10258 -0.08647 -0.07980 -0.03254 0.02694 0.04246 0.04756 0.10383 0.12505 0.12863 0.15507 0.17062 0.17785 0.21513 0.21774 0.25667 0.27701 0.27915 0.28405 0.28854 0.32043 0.32918 0.32994 0.33591 0.34757 0.35674 0.35810 0.37585 0.41927 0.44640 0.45459 0.47636 0.48422 0.49471 0.50545 0.52893 0.54326 0.57122 0.60317 0.61659 0.63924 0.64735 0.66011 0.67201 0.68635 0.70760 0.71273 0.71279 0.79573 0.84507 0.85671 0.87946 0.88891 0.92234 0.92300 0.93936 0.99986 1.00294 1.09294 1.10238 1.13126 1.23121 1.33274 1.34849 1.51696 1.72961 1.89632 5.83092 5.83806 5.85662 5.86386 5.86882 5.87980 8.72635 8.82249 22.15969 22.46715 22.48137 22.55762 22.61646 22.70505 31.31496 41.42139 41.53255 52.93993 217.62142 217.73426</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl F O O N C C C C C C H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">0.039530 0.039530 -0.136756 -0.189190 -0.189193 0.021840 0.443599 -0.361812 -0.361810 -0.240462 -0.240462 0.537806 0.318690 0.318690</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl F O O N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.039530 0.039530 -0.136756 -0.189190 -0.189193 0.021840 0.443599 -0.043122 -0.043120 -0.240462 -0.240462 0.537806</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">6.37630499e-01 3.92891692e-06 6.38932587e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.36535952e+02 3.11699206e-05 1.34382091e+02 4.22460394e-03 -4.21385019e-03 3.54055696e+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">-7.5693 -4.3054 -2.2297 -0.0019 -0.0012 0.0014 56.3994 98.0589 120.6151</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">A|A|A|A|A|A|A|A|A|A|A|A|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="36">56.3990 98.0589 120.6151 156.2172 173.2663 207.0380 251.4058 323.3494 334.4983 349.8671 362.5884 502.5982 503.7021 529.8365 576.2966 652.7869 700.9970 725.0512 756.0763 769.0289 871.6458 907.4953 919.5242 1045.3001 1113.7170 1182.8220 1209.5518 1240.4503 1367.2725 1388.3815 1410.5704 1437.0582 1581.5868 1587.2107 3192.5294 3193.6910</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">16.5492 19.4872 11.5142 17.5490 24.8642 4.9830 17.7839 9.9829 16.6650 13.5035 18.5797 5.1005 10.0383 5.0240 5.8983 12.9906 8.1843 5.6528 8.9635 11.5106 10.1079 1.3474 1.4789 2.5289 3.7184 1.3775 10.0037 4.1820 6.4865 10.4743 7.5643 4.0982 8.3003 9.9151 1.0928 1.0937</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0310 0.1104 0.0987 0.2523 0.4398 0.1258 0.6623 0.6150 1.0986 0.9739 1.4392 0.7591 1.5006 0.8310 1.1542 3.2615 2.3695 1.7509 3.0190 4.0108 4.5247 0.6538 0.7367 1.6280 2.7174 1.1354 8.6230 3.7913 7.1445 11.8958 8.8676 4.9865 12.2330 14.7169 6.5622 6.5728</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">0.0000 0.9943 3.6785 2.3689 0.0158 0.0000 1.4538 2.4745 0.1560 1.5965 0.2809 0.0001 4.6772 0.1318 0.0115 52.1267 9.1419 16.3940 0.4945 90.0707 8.3996 0.0000 44.0886 4.8710 34.0299 0.1073 221.1679 172.6296 15.1025 15.5031 171.5695 93.9374 5.8655 31.2577 13.1116 14.3909</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">17 17 9 8 8 7 6 6 6 6 6 6 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.69 0.00 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 -0.78 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.28 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.12 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 0.03 0.00 0.00 -0.37 0.00 0.00 -0.38 0.00 0.00 -0.38 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.18 0.00 0.00 -0.32 0.00 0.00 -0.32 -0.31 0.00 0.00 0.31 0.00 0.00 0.00 0.10 0.00 -0.34 -0.36 0.00 0.34 -0.36 0.00 0.00 -0.17 0.00 0.00 0.18 0.00 0.00 0.20 0.00 0.00 0.20 0.00 -0.02 0.14 0.00 0.02 0.14 0.00 0.00 0.12 0.00 0.02 0.22 0.00 -0.02 0.22 0.00 0.39 0.35 0.00 0.39 -0.35 0.00 -0.24 0.00 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0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="14">17 17 9 8 8 7 6 6 6 6 6 6 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="14">34.96885 34.96885 18.99840 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">208.94466</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2358.94946 3223.77683 5582.72622</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 -3.0E-5 0.0 1.0 6.0E-5 3.0E-5 -6.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03672 0.02687 0.01551</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.76506 0.55982 0.32327</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">190197.2</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="36">81.15 141.08 173.54 224.76 249.29 297.88 361.72 465.23 481.27 503.38 521.68 723.13 724.71 762.32 829.16 939.21 1008.58 1043.19 1087.82 1106.46 1254.10 1305.68 1322.99 1503.95 1602.39 1701.81 1740.27 1784.73 1967.20 1997.57 2029.49 2067.60 2275.55 2283.64 4593.33 4595.00</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.072442</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.082931</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.083876</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.034763</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1454.042377</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1454.031888</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1454.030943</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1454.080056</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">52.040</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">37.486</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">103.365</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.915</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.118</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">50.263</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">31.524</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">29.333</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.579</scalar>
                        </list>
                        <list>
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</module>
