<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276278</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.24219"
                        y3="-1.40279"
                        z3="1.44662"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.89731"
                        y3="3.3578"
                        z3="0.16624"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.7837"
                        y3="2.2337"
                        z3="0.55442"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.03629"
                        y3="-1.18855"
                        z3="-0.2454"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.26018"
                        y3="-0.31019"
                        z3="-0.02132"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.33688"
                        y3="-1.38529"
                        z3="-0.20177"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.51341"
                        y3="0.04995"
                        z3="-0.12024"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.70663"
                        y3="1.00695"
                        z3="0.1127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.34339"
                        y3="1.19072"
                        z3="0.06644"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.98535"
                        y3="0.23861"
                        z3="-0.17321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.65643"
                        y3="-0.61067"
                        z3="0.01633"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.82031"
                        y3="-2.72852"
                        z3="-0.34564"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.82384"
                        y3="-0.59781"
                        z3="0.57896"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.53367"
                        y3="1.25195"
                        z3="-0.97668"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.09384"
                        y3="-1.90375"
                        z3="-0.12291"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.16797"
                        y3="-2.97385"
                        z3="-0.30691"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.60123"
                        y3="2.17931"
                        z3="0.30709"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.20227"
                        y3="-0.38608"
                        z3="0.51801"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.91832"
                        y3="1.43695"
                        z3="-1.02141"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.76803"
                        y3="0.61979"
                        z3="-0.26891"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.09917"
                        y3="2.18581"
                        z3="0.17463"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.37035"
                        y3="0.20853"
                        z3="0.16505"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0881"
                        y3="-3.52687"
                        z3="-0.4845"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.40464"
                        y3="-1.40271"
                        z3="1.18709"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.88266"
                        y3="1.88818"
                        z3="-1.57587"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.15933"
                        y3="-2.13466"
                        z3="-0.09381"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.55423"
                        y3="-3.9879"
                        z3="-0.41485"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.34068"
                        y3="2.22258"
                        z3="-1.64841"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.84818"
                        y3="0.76124"
                        z3="-0.29774"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.47699"
                        y3="4.15857"
                        z3="0.2978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <formula concise="C16H10ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">273.62969999999984</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/C16H10ClNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,14,20,11,12,13,9,10,18,5,8,6,7,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:30ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s7;s5;s6;s10;s10;s11;s12s15;s2s3s8;s1s13;s14;s18s19;s9;s11;s12;s13;s14;s15;s16;s19;s20;s2;/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-8850.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=000276278.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276278</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">18 17 30 17 6 7 6 8 11 12 9 10 9 17 21 13 14 15 22 16 23 18 24 19 25 16 26 27 20 20 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7255 1.3799 0.9973 1.2093 1.3879 1.3331 1.4286 1.435 1.4287 1.4348 1.4389 1.4849 1.3763 1.4875 1.0944 1.403 1.4047 1.3721 1.0968 1.3704 1.0921 1.3959 1.0924 1.3977 1.0898 1.427 1.0906 1.0905 1.3968 1.3986 1.0903 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">17 6 6 6 8 4 4 5 4 4 9 5 5 9 7 7 8 7 7 13 5 5 15 6 6 16 10 10 18 10 10 19 11 11 16 12 12 15 2 2 3 1 1 13 14 14 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">30 7 8 11 11 5 12 12 9 10 10 9 17 17 8 21 21 13 14 14 15 22 22 16 23 23 18 24 24 19 25 25 16 26 26 15 27 27 3 8 8 13 20 20 20 28 28 19 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">112.0718 118.8715 116.9514 118.4681 124.5803 122.4621 117.5752 119.9627 122.3864 117.9985 119.6148 120.0985 120.2407 119.6605 119.2291 119.5313 121.2387 119.8382 119.9341 120.2277 120.4678 118.8573 120.6735 119.7432 118.1123 122.1445 118.4452 120.5541 120.9963 120.0341 120.1641 119.7979 120.8613 120.5476 118.5911 120.4964 120.7989 118.7047 118.7685 110.6694 130.5621 118.832 118.9067 122.2614 120.4871 119.8383 119.6746 118.5407 120.6531 120.8058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">30 30 7 7 6 6 8 8 11 11 6 6 11 11 6 6 8 8 4 4 5 5 4 4 10 10 4 4 9 9 5 5 17 17 5 5 9 9 7 7 14 14 7 7 13 13 5 5 22 22 6 6 23 23 10 10 24 24 10 10 25 25 11 11 26 26 1 1 13 13 14 14 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">17 17 6 6 7 7 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 8 5 12 9 10 4 12 4 12 9 17 9 17 15 22 15 22 16 23 16 23 8 21 8 21 13 14 13 14 7 21 7 21 2 3 2 3 18 24 18 24 19 25 19 25 16 26 16 26 15 27 15 27 1 20 1 20 20 28 20 28 12 27 12 27 19 29 19 29 18 29 18 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-0.3784 179.6739 0.2989 -179.7117 -0.3713 179.8465 -0.1478 179.8631 179.7353 -0.2538 0.0712 179.8497 -179.804 -0.0255 0.2212 -179.3694 -179.9054 0.504 -179.8836 0.1602 0.1061 -179.8502 0.2999 -179.3503 -179.9214 0.4284 46.9133 -133.0117 -132.8751 47.1999 -0.1401 179.5039 -179.92 -0.2759 168.9617 -10.9778 -11.2588 168.8017 179.3643 -1.385 -0.7109 178.5398 -179.5866 1.1454 0.4886 -178.7794 -0.04 -179.9648 179.5431 -0.3816 0.0795 -179.9737 -179.966 -0.0193 -179.6303 0.392 1.1224 -178.8553 0.0742 -179.8209 179.3449 -0.5502 -0.1149 179.9373 179.8113 -0.1365 -179.8208 -0.0411 0.1569 179.9366 -0.3918 179.8288 179.5035 -0.2759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">166</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 10440 NPrTT= 53750 LenC2= 8969 LenP2D= 29229.</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= 228 RedAO= T EigKep= 5.53D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 12 out of a maximum of 166</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="84">0.00135 0.00626 0.01598 0.01660 0.01666 0.01692 0.01755 0.01911 0.01928 0.01939 0.01951 0.01977 0.02006 0.02067 0.02080 0.02089 0.02098 0.02107 0.02115 0.02120 0.02128 0.02146 0.02151 0.02177 0.02267 0.02543 0.05906 0.14531 0.15299 0.15998 0.16000 0.16001 0.16004 0.16019 0.16024 0.16152 0.16365 0.20071 0.22015 0.22041 0.22625 0.23520 0.23575 0.24399 0.24687 0.24802 0.25002 0.25071 0.25233 0.26528 0.28999 0.30026 0.33642 0.34232 0.34447 0.34571 0.34589 0.34736 0.34766 0.34801 0.34819 0.34854 0.34929 0.37389 0.37601 0.38980 0.39396 0.40792 0.41214 0.41618 0.41849 0.44474 0.45620 0.45797 0.46560 0.46787 0.48587 0.48681 0.49097 0.49742 0.50633 0.55278 0.60193 0.96448</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.64494405D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00065180 0.00000034</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="156">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="156">3.45164 2.65812 1.87965 2.37181 2.61155 2.56106 2.75066 2.73663 2.70753 2.70779 2.70992 2.82238 2.64766 2.82405 2.06000 2.68830 2.68620 2.64317 2.06305 2.63594 2.06723 2.64787 2.06498 2.66657 2.06709 2.70285 2.07029 2.06976 2.66419 2.67052 2.06927 2.06655 1.89115 2.08288 2.02406 2.06833 2.19079 2.15313 2.04130 2.08875 2.11369 2.04320 2.12629 2.08279 2.12864 2.07175 2.10979 2.10996 2.06342 2.06986 2.13930 2.07402 2.10037 2.07696 2.10586 2.10206 2.04764 2.13348 2.08434 2.06914 2.12971 2.10382 2.10968 2.06966 2.11329 2.08484 2.08506 2.09357 2.09896 2.09066 2.10053 1.95776 2.22490 2.07536 2.07050 2.13732 2.10846 2.09279 2.08193 2.05841 2.10809 2.11669 -0.00076 3.14121 0.00036 -3.13893 -0.00505 3.13941 0.00390 -3.14006 -3.13838 0.00085 -0.00347 3.13652 3.13886 -0.00433 0.00008 3.14147 3.14092 -0.00088 3.13814 -0.00200 -0.00123 -3.14137 0.00540 -3.12962 -3.13920 0.00896 0.06649 -3.07235 -3.07221 0.07213 -0.00087 3.13433 -3.14091 -0.00572 -3.13828 0.00371 0.00172 -3.13947 -3.14156 -0.00178 -0.00262 3.13717 3.14024 0.00603 0.00140 -3.13281 -0.00065 3.14105 3.14115 -0.00034 0.00067 -3.14065 3.14074 -0.00058 -3.13964 0.00161 0.00383 -3.13810 0.00089 -3.13912 3.13527 -0.00475 0.00028 -3.14159 -3.14142 -0.00010 -3.14127 -0.00071 0.00066 3.14122 -0.00192 3.14072 3.13811 -0.00244</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="156">0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="156">0.00010 0.00001 0.00001 0.00006 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00005 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00005 -0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00006 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 -0.00005 0.00007 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00007 -0.00001 -0.00003 -0.00007 0.00007 -0.00014 -0.00002 0.00003 0.00002 0.00006 0.00002 -0.00006 -0.00002 -0.00010 -0.00002 0.00002 0.00001 0.00006 -0.00002 0.00000 -0.00006 -0.00004 -0.00007 -0.00007 0.00015 0.00015 0.00010 0.00013 -0.00010 -0.00008 0.00002 0.00002 0.00010 0.00010 -0.00030 -0.00024 -0.00038 -0.00032 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00006 -0.00004 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="156">-0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00006 0.00006 0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00007 0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00007 -0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00013 -0.00009 0.00011 0.00000 0.00012 -0.00012 -0.00022 -0.00011 -0.00011 0.00000 0.00010 0.00019 -0.00002 0.00007 0.00002 0.00010 0.00014 0.00022 0.00009 0.00009 -0.00001 -0.00001 -0.00024 -0.00034 0.00001 -0.00009 -0.00049 -0.00052 -0.00074 -0.00076 0.00012 0.00022 0.00003 0.00013 -0.00116 -0.00112 -0.00108 -0.00103 0.00001 0.00008 0.00003 0.00010 -0.00001 -0.00010 -0.00003 -0.00012 -0.00002 -0.00003 -0.00010 -0.00012 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00006 -0.00005 -0.00002 -0.00001 0.00007 0.00008 0.00000 0.00003 0.00002 0.00005 -0.00006 -0.00001 -0.00008 -0.00003 0.00007 0.00003 0.00006 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="156">0.00008 -0.00001 0.00000 0.00004 0.00006 -0.00003 -0.00005 0.00005 0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00003 0.00000 -0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00002 0.00001 -0.00004 0.00003 0.00004 -0.00003 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00005 -0.00004 -0.00003 0.00009 -0.00007 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00007 0.00004 0.00003 -0.00006 0.00001 0.00005 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00002 -0.00020 -0.00011 0.00008 -0.00007 0.00019 -0.00026 -0.00024 -0.00008 -0.00010 0.00006 0.00012 0.00013 -0.00003 -0.00002 -0.00001 0.00012 0.00015 0.00028 0.00007 0.00009 -0.00008 -0.00005 -0.00031 -0.00041 0.00016 0.00006 -0.00039 -0.00038 -0.00084 -0.00084 0.00014 0.00024 0.00013 0.00023 -0.00147 -0.00136 -0.00146 -0.00136 0.00001 0.00008 0.00000 0.00008 0.00000 -0.00010 0.00000 -0.00009 -0.00004 -0.00003 -0.00016 -0.00016 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00007 -0.00006 -0.00003 -0.00003 0.00006 0.00006 0.00002 0.00004 0.00002 0.00003 -0.00003 -0.00001 -0.00004 -0.00001 0.00005 0.00002 0.00005 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="156">3.45173 2.65811 1.87966 2.37185 2.61161 2.56103 2.75061 2.73669 2.70753 2.70777 2.70993 2.82243 2.64763 2.82402 2.06001 2.68825 2.68623 2.64319 2.06304 2.63596 2.06722 2.64791 2.06497 2.66653 2.06709 2.70282 2.07029 2.06977 2.66414 2.67057 2.06927 2.06654 1.89117 2.08287 2.02409 2.06831 2.19079 2.15312 2.04128 2.08878 2.11370 2.04321 2.12627 2.08277 2.12868 2.07173 2.10980 2.10992 2.06345 2.06989 2.13927 2.07402 2.10038 2.07697 2.10583 2.10206 2.04768 2.13345 2.08431 2.06923 2.12964 2.10384 2.10966 2.06967 2.11328 2.08482 2.08509 2.09356 2.09893 2.09069 2.10046 1.95780 2.22493 2.07530 2.07051 2.13737 2.10846 2.09281 2.08191 2.05837 2.10814 2.11667 -0.00096 3.14110 0.00044 -3.13900 -0.00486 3.13916 0.00366 -3.14014 -3.13847 0.00091 -0.00335 3.13665 3.13883 -0.00436 0.00007 3.14159 3.14107 -0.00060 3.13822 -0.00190 -0.00131 -3.14143 0.00509 -3.13004 -3.13904 0.00901 0.06610 -3.07274 -3.07305 0.07130 -0.00073 3.13457 -3.14078 -0.00548 -3.13975 0.00235 0.00026 -3.14083 -3.14155 -0.00170 -0.00261 3.13724 3.14023 0.00593 0.00140 -3.13290 -0.00069 3.14102 3.14098 -0.00049 0.00071 -3.14062 3.14075 -0.00058 -3.13963 0.00163 0.00376 -3.13816 0.00086 -3.13915 3.13533 -0.00469 0.00030 -3.14155 -3.14141 -0.00008 -3.14130 -0.00071 0.00062 3.14121 -0.00187 3.14074 3.13816 -0.00242</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">0.000031 0.000007 0.003862 0.000652</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.821883e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">18 17 30 17 6 7 6 8 11 12 9 10 9 17 21 13 14 15 22 16 23 18 24 19 25 16 26 27 20 20 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.8265 1.4066 0.9947 1.2551 1.382 1.3553 1.4556 1.4482 1.4328 1.4329 1.434 1.4935 1.4011 1.4944 1.0901 1.4226 1.4215 1.3987 1.0917 1.3949 1.0939 1.4012 1.0927 1.4111 1.0939 1.4303 1.0956 1.0953 1.4098 1.4132 1.095 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">17 6 6 6 8 4 4 5 4 4 9 5 5 9 7 7 8 7 7 13 5 5 15 6 6 16 10 10 18 10 10 19 11 11 16 12 12 15 2 2 3 1 1 13 14 14 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">30 7 8 11 11 5 12 12 9 10 10 9 17 17 8 21 21 13 14 14 15 22 22 16 23 23 18 24 24 19 25 25 16 26 26 15 27 27 3 8 8 13 20 20 20 28 28 19 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">108.3547 119.3402 115.9702 118.5066 125.5231 123.3655 116.9577 119.6766 121.1057 117.0669 121.8272 119.3353 121.9619 118.7028 120.882 120.8918 118.2251 118.5942 122.5729 118.8328 120.3421 119.0009 120.657 120.4393 117.321 122.2396 119.4238 118.5527 122.0234 120.5399 120.8759 118.5828 121.0825 119.4525 119.465 119.9527 120.2615 119.7857 120.3516 112.1712 127.4771 118.9096 118.6311 122.4593 120.8059 119.9081 119.286 117.9381 120.7846 121.2773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">30 30 7 7 6 6 8 8 11 11 6 6 11 11 6 6 8 8 4 4 5 5 4 4 10 10 4 4 9 9 5 5 17 17 5 5 9 9 7 7 14 14 7 7 13 13 5 5 22 22 6 6 23 23 10 10 24 24 10 10 25 25 11 11 26 26 1 1 13 13 14 14 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">17 17 6 6 7 7 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">3 8 5 12 9 10 4 12 4 12 9 17 9 17 15 22 15 22 16 23 16 23 8 21 8 21 13 14 13 14 7 21 7 21 2 3 2 3 18 24 18 24 19 25 19 25 16 26 16 26 15 27 15 27 1 20 1 20 20 28 20 28 12 27 12 27 19 29 19 29 18 29 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-0.0434 179.9779 0.0204 -179.8475 -0.2895 179.8752 0.2235 -179.912 -179.8157 0.0488 -0.1986 179.7095 179.8437 -0.2482 0.0045 179.9928 179.9612 -0.0504 179.8023 -0.1144 -0.0707 -179.9875 0.3096 -179.3142 -179.863 0.5132 3.8095 -176.0329 -176.0245 4.133 -0.0499 179.5837 -179.961 -0.3275 -179.8104 0.2127 0.0983 -179.8786 -179.9983 -0.102 -0.1498 179.7465 179.9223 0.3455 0.0802 -179.4966 -0.0374 179.9689 179.9745 -0.0192 0.0385 -179.9457 179.951 -0.0332 -179.8881 0.0925 0.2193 -179.8001 0.0512 -179.8586 179.6376 -0.2722 0.0161 -179.9996 -179.9902 -0.0059 -179.9814 -0.0406 0.038 179.9788 -0.1097 179.9498 179.8007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.24219"
                                 y3="-1.402786"
                                 z3="1.446623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.897311"
                                 y3="3.357797"
                                 z3="0.166237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.783697"
                                 y3="2.233698"
                                 z3="0.554415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.036286"
                                 y3="-1.188553"
                                 z3="-0.2454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.260182"
                                 y3="-0.310193"
                                 z3="-0.021317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.336884"
                                 y3="-1.385291"
                                 z3="-0.201774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.513405"
                                 y3="0.049953"
                                 z3="-0.120241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.706631"
                                 y3="1.006952"
                                 z3="0.112703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.343394"
                                 y3="1.190723"
                                 z3="0.066435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.985346"
                                 y3="0.238608"
                                 z3="-0.173212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.656433"
                                 y3="-0.61067"
                                 z3="0.016326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.820308"
                                 y3="-2.728519"
                                 z3="-0.345635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.823843"
                                 y3="-0.597807"
                                 z3="0.57896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.53367"
                                 y3="1.251947"
                                 z3="-0.976683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.093837"
                                 y3="-1.903747"
                                 z3="-0.122912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.167971"
                                 y3="-2.973848"
                                 z3="-0.306909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.601231"
                                 y3="2.179309"
                                 z3="0.307086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.202272"
                                 y3="-0.386077"
                                 z3="0.518008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.918318"
                                 y3="1.436947"
                                 z3="-1.021406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.768031"
                                 y3="0.619793"
                                 z3="-0.268906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.099165"
                                 y3="2.185805"
                                 z3="0.174628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.370352"
                                 y3="0.208525"
                                 z3="0.165048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.088101"
                                 y3="-3.526866"
                                 z3="-0.484503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.40464"
                                 y3="-1.402712"
                                 z3="1.18709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.882662"
                                 y3="1.888178"
                                 z3="-1.575866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.159327"
                                 y3="-2.134662"
                                 z3="-0.093807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.55423"
                                 y3="-3.987895"
                                 z3="-0.414848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.340679"
                                 y3="2.222578"
                                 z3="-1.648407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.848176"
                                 y3="0.761241"
                                 z3="-0.297735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.476993"
                                 y3="4.158571"
                                 z3="0.297804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C16H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.62969999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H10ClNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,14,20,11,12,13,9,10,18,5,8,6,7,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:30ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s7;s5;s6;s10;s10;s11;s12s15;s2s3s8;s1s13;s14;s18s19;s9;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5455741 0.1636080 0.1330187</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7722 11.1436 -7.3715 -10.9100 2.8480 -2.1589</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">95.7517 58.2357 -25.8951 76.9299 11.2256 -45.2891 29.0327 17.4613 -14.1624 9.5060</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7359.7463 -1727.3688 -430.2167 -404.0376 275.6848 43.9643 81.1393 192.8477 39.8170 -1486.2276 -1386.3152 -432.6465 -24.4250 72.7096 -2.8553</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="-5.260118"
                                 y3="-2.17438"
                                 z3="0.116733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.947381"
                                 y3="3.450628"
                                 z3="-0.223162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.929972"
                                 y3="2.267596"
                                 z3="-0.134716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.03944"
                                 y3="-1.143682"
                                 z3="-0.031562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.310471"
                                 y3="-0.29566"
                                 z3="-0.036124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.324168"
                                 y3="-1.365389"
                                 z3="0.00413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.503808"
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                                 z3="-0.108345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.78288"
                                 y3="1.050811"
                                 z3="-0.112561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.395539"
                                 y3="1.243518"
                                 z3="-0.14685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.985857"
                                 y3="0.308088"
                                 z3="-0.14679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.699572"
                                 y3="-0.644512"
                                 z3="0.002785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.758827"
                                 y3="-2.728554"
                                 z3="0.081981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.815481"
                                 y3="-0.840404"
                                 z3="-0.018558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.597519"
                                 y3="1.580873"
                                 z3="-0.309544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.089439"
                                 y3="-1.985694"
                                 z3="0.077672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.119011"
                                 y3="-3.03563"
                                 z3="0.117847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.675157"
                                 y3="2.248891"
                                 z3="-0.154302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.208248"
                                 y3="-0.690732"
                                 z3="-0.052291">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.003024"
                                 y3="1.702139"
                                 z3="-0.341501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.830769"
                                 y3="0.564134"
                                 z3="-0.211674">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.018007"
                                 y3="2.264911"
                                 z3="-0.197441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.446219"
                                 y3="0.151402"
                                 z3="-0.027092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.985151"
                                 y3="-3.501427"
                                 z3="0.109892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.340409"
                                 y3="-1.817044"
                                 z3="0.102126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.991608"
                                 y3="2.484929"
                                 z3="-0.41943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.155644"
                                 y3="-2.23596"
                                 z3="0.106119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.448025"
                                 y3="-4.078669"
                                 z3="0.176466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.463251"
                                 y3="2.687436"
                                 z3="-0.469691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.920777"
                                 y3="0.649313"
                                 z3="-0.234542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.593046"
                                 y3="4.206854"
                                 z3="-0.247772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C16H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.62969999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H10ClNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,14,20,11,12,13,9,10,18,5,8,6,7,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:30ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s7;s5;s6;s10;s10;s11;s12s15;s2s3s8;s1s13;s14;s18s19;s9;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 9.149005 0.000000 10.210393 2.310423 0.000000 5.323515 5.009176 5.234853 0.000000 7.801716 3.768487 3.033609 2.498248 0.000000 6.634755 4.861489 4.473038 1.381975 1.455587 0.000000 5.288714 4.131172 4.923447 1.355254 2.846788 2.362628 0.000000 7.749726 2.407990 2.468008 2.853630 1.448164 2.462124 2.466168 0.000000 6.613468 2.699143 3.679823 2.429242 2.459328 2.773362 1.434029 1.401080 0.000000 4.117387 5.035052 6.231922 2.430937 4.339953 3.712084 1.493541 3.841378 2.558530 0.000000 9.090079 4.459977 2.924442 3.772342 1.432764 2.482380 4.275080 2.561471 3.808369 5.766622 0.000000 7.040874 6.189584 5.451820 2.399682 2.497445 1.432902 3.648446 3.784445 4.205742 4.826612 2.848859 0.000000 2.788198 6.414021 7.427939 2.792588 5.154845 4.172866 2.507624 4.972971 3.830122 1.422586 6.518032 4.949697 0.000000 4.623101 4.915238 6.565843 3.747565 5.261607 4.915128 2.556801 4.416748 3.016402 1.421478 6.686049 6.140212 2.448420 0.000000 9.351543 5.850856 4.261574 4.215277 2.456398 2.834945 5.059339 3.817953 4.911529 6.497773 1.398705 2.446143 6.999919 7.588528 0.000000 8.423275 6.600042 5.370815 3.684780 2.860923 2.454404 4.814516 4.305500 5.079219 6.108204 2.463278 1.394877 6.328966 7.360264 1.430284 0.000000 9.088860 1.406617 1.255107 4.346682 2.573267 3.861773 3.822229 1.494422 2.491483 5.048943 3.073415 5.066601 6.301529 5.317092 4.470538 5.310107 0.000000 1.826530 7.421039 8.659626 4.193394 6.530700 5.573686 3.794082 6.239408 4.994509 2.438358 7.908147 6.306879 1.401193 2.796572 8.399133 7.695207 7.485523 0.000000 4.100934 6.203107 7.955811 4.889249 6.629078 6.156960 3.844380 5.826948 4.426690 2.459726 8.059484 7.280748 2.824726 1.411088 8.903021 8.566261 6.703140 2.419006 0.000000 2.791353 7.367177 8.925149 5.089785 7.194954 6.453904 4.350192 6.632271 5.270679 2.857147 8.618209 7.372299 2.464023 2.455756 9.281997 8.733034 7.692894 1.409831 1.413178 0.000000 6.903957 2.264745 3.912468 3.413110 3.440630 3.863387 2.202265 2.143833 1.090107 2.801285 4.696674 5.295585 4.207568 2.705819 5.892358 6.149095 2.657548 5.159276 4.062777 5.138431 0.000000 9.982130 4.143371 2.180910 4.668875 2.182055 3.471143 4.950752 2.812404 4.197030 6.435097 1.091720 3.940574 7.329122 7.192872 2.169204 3.455382 2.748145 8.695379 8.596123 9.287998 4.909684 0.000000 6.384708 7.026228 6.481777 2.574638 3.471993 2.165359 3.928317 4.626956 4.788325 4.837890 3.942273 1.093931 4.641373 6.232273 3.454720 2.184121 5.999339 5.907428 7.222378 7.103318 5.854953 5.033976 0.000000 2.941531 6.799951 7.487193 2.401197 4.895346 3.693606 2.682825 5.027146 4.112717 2.168837 6.153542 4.199404 1.092742 3.432407 6.432106 5.593788 6.461694 2.186606 3.917364 3.459823 4.723794 7.067517 3.727809 0.000000 5.716624 4.060386 5.932403 4.138625 5.136778 5.098894 2.805198 4.049398 2.704418 2.193856 6.508548 6.441861 3.449247 1.093856 7.563909 7.542126 4.680246 3.890129 2.159775 3.434159 2.033775 6.858928 6.706545 4.347489 0.000000 10.415950 6.537481 4.673573 5.310454 3.446738 3.930459 6.136773 4.714469 5.901640 7.585327 2.159521 3.432434 8.093327 8.651736 1.095552 2.188033 5.131717 9.491854 9.979488 10.376414 6.837053 2.494098 4.358260 7.507751 8.581737 0.000000 8.914126 7.687779 6.372141 4.562876 3.956056 3.449979 5.778197 5.400723 6.143930 6.991080 3.447735 2.164516 7.053786 8.295494 2.191282 1.095270 6.383161 8.375498 9.444795 9.499721 7.221207 4.351015 2.530491 6.215017 8.545497 2.513263 0.000000 4.961465 6.460607 8.410391 5.868520 7.414186 7.081251 4.728900 6.466857 5.079072 3.450078 8.829314 8.267499 3.919735 2.175105 9.761468 9.517845 7.158817 3.413395 1.095012 2.170265 4.509360 9.273943 8.265775 5.012362 2.480434 10.821022 10.430052 0.000000 2.921147 8.351970 9.983289 6.151922 8.287688 7.523643 5.443534 7.715076 6.344810 3.950661 9.709862 8.395622 3.450908 3.452168 10.355924 9.768354 8.743864 2.182130 2.190356 1.093570 6.154729 10.381018 8.064683 4.360653 4.340741 11.451111 10.502246 2.516668 0.000000 10.125473 0.994670 2.358151 5.966990 4.516335 5.720437 5.123807 3.261175 3.690608 6.014727 4.982262 6.993179 7.401319 5.817351 6.379088 7.270757 1.961913 8.383446 7.056240 8.269446 3.225601 4.464263 7.882313 7.794150 4.900362 6.942766 8.340316 7.221441 9.227213 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5324142 0.1652678 0.1261792</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= 216 216 216 217 217 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 10440 NPrTT= 53750 LenC2= 8939 LenP2D= 29066.</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= 228 RedAO= T EigKep= 4.93D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 216 216 217 217 217 MxSgAt= 30 MxSgA2= 30.</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">-1279.51074227525</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.52445199515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013709719901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.71824048639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193788491237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.97622135141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.742019134984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.75165212334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.775430771930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82614454637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074492423036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82764660005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001502053678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82773386580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087265753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82783299258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099126778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82783847153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005478951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82792235500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083883467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82792210780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000247199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82792251861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000410811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82792267399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82792270005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82792270176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82792270185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82792270185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.82792270188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1279.82792270</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">1.275502705470e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.956973383728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.925033184800e+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=346956349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177298 IEndB=      177298 NGot=   402653184 MDV=    61701216</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701216 LenY=    61648791</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=  26106 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">4.11153161e-01 8.03683083e-01 -3.84192582e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027954143 -0.027131424 0.024811690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020401254 0.022703289 -0.004194519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070486083 -0.008124898 0.014342901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004125181 -0.016549664 0.000553713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007518464 0.001914259 0.001424663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011135847 -0.010343140 -0.001132379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001865347 0.013202833 0.001593254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018408831 0.001073108 0.001212953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020645484 0.000769271 -0.004104333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010990862 -0.001380592 0.000095454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003559674 0.021516215 0.002319284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019756021 0.004987278 -0.000463255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002149825 -0.004750959 0.000754804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003472902 0.007004106 -0.002021524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006517584 -0.016775704 -0.001871356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018337651 -0.007100283 0.000162409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050771195 0.004968424 -0.009348486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015827950 0.012814145 -0.012177596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003516955 0.007760125 -0.006377729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006927901 0.003583322 -0.002317278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002273408 -0.001835702 0.000347609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002053260 -0.002911210 -0.000234256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001849946 0.000283132 -0.000091697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000923533 -0.000115751 0.000088144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002678079 0.001892493 -0.001962328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003413695 0.000522326 0.000208841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000220326 -0.003619833 -0.000428067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001730335 0.002080331 -0.001976519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002991108 -0.000119522 0.000397075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000694750 -0.006315974 0.000388527</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070486083</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013020792</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">-1279.84432196453</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84433545436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013489839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84433527566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000178709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84433552434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84433554019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84433554553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84433554568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84433554576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84433554578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1279.84433555</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.274567114107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.922582691672e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.908366662974e+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=346956349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177298 IEndB=      177298 NGot=   402653184 MDV=    61701216</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701216 LenY=    61648791</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=  26106 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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-100.702479 -18.825427 -18.784125 -14.015452 -10.058001 -9.972263 -9.968264 -9.959357 -9.958521 -9.944737 -9.937227 -9.937004 -9.927954 -9.926425 -9.924066 -9.924059 -9.923605 -9.919896 -9.919036 -9.917034 -9.181500 -7.007244 -6.993581 -6.993171 -1.033154 -0.951497 -0.887623 -0.814587 -0.789682 -0.769315 -0.762992 -0.719609 -0.690506 -0.683052 -0.674504 -0.638444 -0.597940 -0.591125 -0.560618 -0.547209 -0.540750 -0.493939 -0.484534 -0.478993 -0.468224 -0.439275 -0.425919 -0.419035 -0.417445 -0.416532 -0.410206 -0.397391 -0.392633 -0.389001 -0.386142 -0.379725 -0.357636 -0.355151 -0.337531 -0.328999 -0.326134 -0.324063 -0.320803 -0.296418 -0.292421 -0.288156 -0.268625 -0.261443 -0.251527 -0.234972 -0.226796 -0.221039 -0.217909 -0.127233 -0.086036 -0.059165 -0.052094 -0.038308 -0.015398 -0.001938 0.025923 0.035610 0.081992 0.091900 0.096359 0.112517 0.122350 0.125520 0.127565 0.132210 0.133919 0.146359 0.153613 0.157145 0.177691 0.183342 0.191615 0.194340 0.197956 0.210818 0.219571 0.226050 0.234596 0.235774 0.249042 0.258725 0.260898 0.265364 0.269606 0.273414 0.288993 0.290805 0.304293 0.310078 0.312784 0.315315 0.327286 0.328771 0.332371 0.341392 0.347289 0.351462 0.353960 0.356542 0.363059 0.371028 0.375706 0.381402 0.385423 0.392432 0.393990 0.405621 0.407063 0.409800 0.417421 0.424410 0.426855 0.431250 0.441935 0.456447 0.473353 0.481308 0.482707 0.491401 0.492835 0.512244 0.537491 0.538163 0.563306 0.572833 0.576607 0.585311 0.604993 0.611621 0.619498 0.625174 0.641697 0.646843 0.659116 0.668314 0.674538 0.689703 0.692098 0.695484 0.721240 0.749784 0.772366 0.776866 0.778928 0.793531 0.802453 0.833656 0.856663 0.879404 0.895507 0.923212 0.928274 0.950246 0.952827 0.961531 0.980184 0.989993 0.994535 1.029575 1.046151 1.058645 1.091885 1.097885 1.136689 1.148191 1.160360 1.184099 1.192733 1.228719 1.252859 1.294812 1.327153 1.339590 1.431326 1.457673 1.492023 1.505614 1.594867 1.732622 5.875585 5.908863 5.912290 8.817283 22.229874 22.393692 22.461897 22.502294 22.525641 22.547188 22.563411 22.603975 22.616044 22.671580 22.675009 22.689523 22.716699 22.751354 22.763554 22.779618 31.555823 41.447114 41.533198 217.719679</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">137.016882 29.116142 29.116830 22.044803 15.956366 15.956028 15.953558 15.953298 15.953230 15.953122 15.953838 15.951865 15.954778 15.955443 15.954311 15.955533 15.955451 15.953036 15.953876 15.953812 21.398089 20.479082 20.497473 20.497593 2.502311 2.852028 1.804286 1.803634 1.651301 1.956586 1.929284 1.690474 1.652536 1.729787 1.950981 1.791882 1.616998 1.572403 1.534266 1.593697 1.750713 1.547940 1.389058 1.366060 1.393615 1.719547 1.749583 1.418425 1.598477 1.564916 1.596126 1.483452 1.406920 1.486902 1.189617 1.469399 1.061041 2.177518 1.472773 1.574817 1.149780 1.513191 1.554403 1.788787 1.710238 1.850250 2.391460 1.223034 2.441755 1.278162 1.581243 1.959787 1.357674 1.753458 1.508253 1.708862 1.460587 1.573207 2.679429 1.913340 1.608432 1.769077 1.329799 1.775469 1.312782 1.693982 1.430256 1.320740 2.008796 1.244652 1.816971 1.492611 1.665931 1.567144 1.435758 1.401786 1.478155 1.295908 1.842739 1.297153 1.394202 1.372843 1.257882 1.347883 1.494123 1.366705 1.293820 1.405920 1.287334 1.854101 1.356355 1.502092 1.744628 2.076197 1.486257 1.893241 2.055237 1.360687 1.350255 1.666298 2.061515 1.466720 1.934577 1.963572 1.683177 1.606105 2.113075 1.497510 1.918461 1.786359 1.550777 1.645029 2.182931 2.209090 2.187895 2.241004 1.501078 2.122125 1.961017 2.427978 1.538883 2.462306 1.576353 1.663155 2.155992 2.592355 2.118451 2.425881 2.202153 2.641057 2.262641 2.603532 2.865895 2.666529 2.411164 2.932566 2.699106 2.593116 2.722734 2.622268 2.935994 2.132731 3.172350 2.370077 2.388492 2.357334 2.768157 2.604800 2.603020 2.438597 2.695770 2.402690 2.725168 2.881630 2.771979 2.820296 2.937177 2.827748 2.869288 2.782405 2.799306 2.986092 2.783627 2.807012 3.010636 3.029088 2.911535 2.929519 2.916590 2.942159 2.928355 3.005220 3.147079 2.739726 2.895030 3.082743 2.730282 2.894348 2.909819 3.041512 3.425227 3.700277 4.672948 5.165506 16.519212 16.516861 16.579989 34.863077 57.412694 57.407118 57.407079 57.408783 57.404760 57.406124 57.400167 57.409220 57.400236 57.399321 57.403430 57.402425 57.395107 57.394028 57.380416 57.380858 80.068260 105.853006 105.840564 561.931062</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.274567114107D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3529.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T10:19:29.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.016132 -0.442972 -0.224382 -0.008853 0.276901 -0.123440 0.005969 0.182691 -0.398495 0.393736 -0.357250 -0.325333 -0.368259 -0.416253 -0.255715 -0.216559 0.117204 -0.134492 -0.209821 -0.235128 0.296460 0.294891 0.270175 0.281822 0.254170 0.236881 0.238426 0.236232 0.258534 0.388993</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="68">-9.97226 -9.96826 -9.95936 -9.95852 -9.94474 -9.93723 -9.93700 -9.92795 -9.92643 -9.92407 -9.92406 -9.92360 -9.91990 -9.91904 -9.91703 -9.18150 -7.00724 -6.99358 -6.99317 -1.03315 -0.95150 -0.88762 -0.81459 -0.78968 -0.76932 -0.76299 -0.71961 -0.69051 -0.68305 -0.67450 -0.63844 -0.59794 -0.59112 -0.56062 -0.54721 -0.54075 -0.49394 -0.48453 -0.47899 -0.46822 -0.43928 -0.42592 -0.41904 -0.41745 -0.41653 -0.41021 -0.39739 -0.39263 -0.38900 -0.38614 -0.37973 -0.35764 -0.35515 -0.33753 -0.32900 -0.32613 -0.32406 -0.32080 -0.29642 -0.29242 -0.28816 -0.26863 -0.26144 -0.25153 -0.23497 -0.22680 -0.22104 -0.21791</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.12723 -0.08604 -0.05917 -0.05209 -0.03831 -0.01540 -0.00194 0.02592 0.03561 0.08199 0.09190 0.09636 0.11252 0.12235 0.12552 0.12756 0.13221 0.13392 0.14636 0.15361 0.15714 0.17769 0.18334 0.19161 0.19434 0.19796 0.21082 0.21957 0.22605 0.23460 0.23577 0.24904 0.25872 0.26090 0.26536 0.26961 0.27341 0.28899 0.29080 0.30429 0.31008 0.31278 0.31532 0.32729 0.32877 0.33237 0.34139 0.34729 0.35146 0.35396 0.35654 0.36306 0.37103 0.37571 0.38140 0.38542 0.39243 0.39399 0.40562 0.40706 0.40980 0.41742 0.42441 0.42685 0.43125 0.44194 0.45645 0.47335 0.48131 0.48271 0.49140 0.49284 0.51224 0.53749 0.53816 0.56331 0.57283 0.57661 0.58531 0.60499 0.61162 0.61950 0.62517 0.64170 0.64684 0.65912 0.66831 0.67454 0.68970 0.69210 0.69548 0.72124 0.74978 0.77237 0.77687 0.77893 0.79353 0.80245 0.83366 0.85666 0.87940 0.89551 0.92321 0.92827 0.95025 0.95283 0.96153 0.98018 0.98999 0.99453 1.02958 1.04615 1.05865 1.09189 1.09789 1.13669 1.14819 1.16036 1.18410 1.19273 1.22872 1.25286 1.29481 1.32715 1.33959 1.43133 1.45767 1.49202 1.50561 1.59487 1.73262 5.87558 5.90886 5.91229 8.81728 22.22987 22.39369 22.46190 22.50229 22.52564 22.54719 22.56341 22.60398 22.61604 22.67158 22.67501 22.68952 22.71670 22.75135 22.76355 22.77962 31.55582 41.44711 41.53320 217.71968</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">0.74383 1.22402 0.97463 1.01029 1.08777 0.92996 1.79617 1.78911 1.80225 0.22782 0.22838 0.22793 0.83959 0.74951 0.91064 0.83513 0.70732 0.97901 1.13235 0.85939 0.95193 0.89395 1.18977 0.98771 1.26939 0.41740 0.22173 0.51876 1.13254 0.85914 0.97484 0.86714 1.04694 1.31039 1.01708 0.20520 0.45804 0.38103 1.15974 0.83024 0.88405 0.77644 1.02025 1.07940 0.82465 0.06469 0.13436 0.27777 1.17434 0.81374 0.75237 0.47676 0.92950 0.90173 0.77367 -0.15912 -0.15218 0.20846 1.17438 0.81377 0.76429 0.41672 0.86188 0.93997 0.77812 0.15530 -0.01006 0.21872 1.17438 0.81378 0.76612 0.41190 0.92661 0.87992 0.76666 -0.07154 0.06787 0.22034 1.17433 0.81381 0.75000 0.47150 0.92210 0.89805 0.78833 -0.11260 -0.12458 0.23494 1.17434 0.81382 0.75009 0.60030 0.92354 0.96279 0.73452 0.01877 0.17085 0.21816 1.17437 0.81381 0.75602 0.45493 0.89961 0.92069 0.77777 -0.10303 -0.27862 0.21513 1.17437 0.81398 0.75278 0.57837 0.92313 0.95153 0.74403 0.10847 0.08563 0.22894 1.17440 0.81398 0.75629 0.54949 0.94228 0.92077 0.74572 0.04187 0.14672 0.22706 1.17435 0.81394 0.75156 0.55609 0.90646 0.95891 0.75720 -0.02414 0.22006 0.20735 1.17436 0.81401 0.75012 0.56435 0.92662 0.92729 0.76480 0.07920 0.14363 0.24242 1.17442 0.81409 0.75570 0.54820 0.94186 0.91838 0.73884 0.14206 -0.02873 0.24140 1.17442 0.81412 0.75671 0.54689 0.91970 0.93990 0.74300 -0.02486 0.11555 0.24126 1.17464 0.81376 0.80265 0.26363 0.86431 0.84645 0.72570 0.09958 0.11899 0.17304 1.17450 0.81392 0.74692 0.67591 0.89521 0.81510 0.82185 -0.04400 -0.04413 0.25053 1.17441 0.81409 0.75464 0.52989 0.91819 0.93107 0.75683 -0.00332 0.11058 0.24136 1.17439 0.81408 0.75522 0.53201 0.95118 0.89374 0.76616 0.16680 -0.04063 0.22433 0.51223 0.21738 0.50785 0.19261 0.51200 0.21960 0.50509 0.18808 0.51812 0.25568 0.51506 0.25053 0.51489 0.24829 0.51492 0.25128 0.51123 0.22929 0.47054 0.13865</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.063368 -0.442383 -0.252339 -0.051583 0.280723 -0.113081 0.043951 0.184116 -0.367181 0.369309 -0.361235 -0.318582 -0.321773 -0.386793 -0.246217 -0.226689 0.117258 -0.105809 -0.227736 -0.237279 0.270395 0.299545 0.268398 0.306831 0.226205 0.234415 0.236812 0.233806 0.259478 0.390803</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">4.57909092e-01 9.44074045e-01 -9.03283024e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1639 2.3996 -0.2296</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6768</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.8840 -103.3982 -126.4385</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.6733 1.4203 -1.9982</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.6438 13.8421 -9.1983 -14.6733 1.4203 -1.9982</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">93.5815 87.1073 27.0499 75.6939 33.6054 3.9015 35.7741 20.9882 5.2361 0.5685</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7559.0689 -2056.3868 -154.1318 -682.1421 18.0887 -159.6250 41.7161 -40.5872 82.3237 -1569.2293 -1380.5240 -472.6263 1.9545 -5.0728 -36.6068</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">-1279.8443355</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.224E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.156E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.4525441,10.2912295,-6.8386854,-10.9092497,1.0559372,-1.4855835</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H10Cl1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4579091 0.944074 -0.0903283</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="-5.26011842"
                        y3="-2.17437951"
                        z3="0.11673349">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002155 -0.000000950 0.000000948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000029171 -0.000008331 -0.000012114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000022882 0.000011165 0.000004679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008109 0.000021595 -0.000007020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000022847 -0.000027895 -0.000001421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012866 0.000010428 -0.000017133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003825 -0.000012862 0.000033027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000028974 0.000013635 -0.000003170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015922 -0.000008585 0.000003891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000398 -0.000003342 -0.000002782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013206 -0.000012683 -0.000006459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011697 -0.000005349 0.000003572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007311 -0.000004171 -0.000005801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003884 -0.000007949 -0.000000949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008156 0.000004987 -0.000001294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012451 -0.000001146 -0.000002081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017535 0.000007310 0.000006846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001341 0.000032073 -0.000000744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000023723 0.000018755 0.000001806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000019627 -0.000028393 0.000005149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005410 0.000001393 -0.000005610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002773 -0.000008410 0.000004763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004097 -0.000004048 -0.000002471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002824 0.000002411 0.000001971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004374 0.000006566 0.000002671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003912 -0.000005818 -0.000004923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002849 -0.000005788 -0.000002198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002590 0.000005189 0.000002930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003827 0.000008512 0.000000577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005907 0.000001700 0.000003341</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.94738105"
                        y3="3.4506278"
                        z3="-0.22316211"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.92997206"
                        y3="2.26759567"
                        z3="-0.13471587"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.03944008"
                        y3="-1.14368172"
                        z3="-0.03156184"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.31047084"
                        y3="-0.29566048"
                        z3="-0.0361242"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.32416786"
                        y3="-1.36538886"
                        z3="0.0041299"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.50380765"
                        y3="0.1272154"
                        z3="-0.10834535"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.78287968"
                        y3="1.05081052"
                        z3="-0.11256148"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.39553929"
                        y3="1.24351753"
                        z3="-0.14685037"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.98585729"
                        y3="0.30808791"
                        z3="-0.14679016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.699572"
                        y3="-0.64451172"
                        z3="0.00278535"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.75882662"
                        y3="-2.72855405"
                        z3="0.08198076"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.81548051"
                        y3="-0.84040377"
                        z3="-0.01855784"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.59751946"
                        y3="1.58087282"
                        z3="-0.30954401"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0894393"
                        y3="-1.98569413"
                        z3="0.07767176"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1190105"
                        y3="-3.03563039"
                        z3="0.11784716"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.67515692"
                        y3="2.24889052"
                        z3="-0.1543021"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.20824805"
                        y3="-0.69073173"
                        z3="-0.05229067"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.00302389"
                        y3="1.70213891"
                        z3="-0.34150133"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.83076882"
                        y3="0.56413441"
                        z3="-0.21167379"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.01800738"
                        y3="2.2649109"
                        z3="-0.19744077"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.44621865"
                        y3="0.15140201"
                        z3="-0.02709158"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.98515121"
                        y3="-3.50142728"
                        z3="0.10989235"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.3404093"
                        y3="-1.81704443"
                        z3="0.10212572"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.99160815"
                        y3="2.48492894"
                        z3="-0.41943032"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.15564397"
                        y3="-2.2359599"
                        z3="0.1061189"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.44802465"
                        y3="-4.07866923"
                        z3="0.17646602"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.46325114"
                        y3="2.68743557"
                        z3="-0.46969121"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.92077659"
                        y3="0.64931284"
                        z3="-0.23454239"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.59304639"
                        y3="4.20685447"
                        z3="-0.24777202"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">273.62969999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H10ClNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,14,20,11,12,13,9,10,18,5,8,6,7,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:30ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s7;s5;s6;s10;s10;s11;s12s15;s2s3s8;s1s13;s14;s18s19;s9;s11;s12;s13;s14;s15;s16;s19;s20;s2;/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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276278</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H10ClNO2)]</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="-5.26012"
                        y3="-2.17438"
                        z3="0.11673"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.94738"
                        y3="3.45063"
                        z3="-0.22316"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.92997"
                        y3="2.2676"
                        z3="-0.13472"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.03944"
                        y3="-1.14368"
                        z3="-0.03156"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.31047"
                        y3="-0.29566"
                        z3="-0.03612"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.32417"
                        y3="-1.36539"
                        z3="0.00413"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.50381"
                        y3="0.12722"
                        z3="-0.10835"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.78288"
                        y3="1.05081"
                        z3="-0.11256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.39554"
                        y3="1.24352"
                        z3="-0.14685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.98586"
                        y3="0.30809"
                        z3="-0.14679"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.69957"
                        y3="-0.64451"
                        z3="0.00279"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.75883"
                        y3="-2.72855"
                        z3="0.08198"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.81548"
                        y3="-0.8404"
                        z3="-0.01856"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.59752"
                        y3="1.58087"
                        z3="-0.30954"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.08944"
                        y3="-1.98569"
                        z3="0.07767"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.11901"
                        y3="-3.03563"
                        z3="0.11785"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.67516"
                        y3="2.24889"
                        z3="-0.1543"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.20825"
                        y3="-0.69073"
                        z3="-0.05229"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.00302"
                        y3="1.70214"
                        z3="-0.3415"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.83077"
                        y3="0.56413"
                        z3="-0.21167"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.01801"
                        y3="2.26491"
                        z3="-0.19744"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.44622"
                        y3="0.1514"
                        z3="-0.02709"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.98515"
                        y3="-3.50143"
                        z3="0.10989"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.34041"
                        y3="-1.81704"
                        z3="0.10213"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.99161"
                        y3="2.48493"
                        z3="-0.41943"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.15564"
                        y3="-2.23596"
                        z3="0.10612"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.44803"
                        y3="-4.07867"
                        z3="0.17647"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.46325"
                        y3="2.68744"
                        z3="-0.46969"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.92078"
                        y3="0.64931"
                        z3="-0.23454"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.59305"
                        y3="4.20685"
                        z3="-0.24777"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <formula concise="C16H10ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">273.62969999999984</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/C16H10ClNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,14,20,11,12,13,9,10,18,5,8,6,7,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:30ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s7;s5;s6;s10;s10;s11;s12s15;s2s3s8;s1s13;s14;s18s19;s9;s11;s12;s13;s14;s15;s16;s19;s20;s2;/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-9558.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=000276278-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">000276278</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000211 0.000049 0.124592 0.031055</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.825671e-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">1459.8045511858</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-5.260118"
                                 y3="-2.17438"
                                 z3="0.116733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.947381"
                                 y3="3.450628"
                                 z3="-0.223162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.929972"
                                 y3="2.267596"
                                 z3="-0.134716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.03944"
                                 y3="-1.143682"
                                 z3="-0.031562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.310471"
                                 y3="-0.29566"
                                 z3="-0.036124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.324168"
                                 y3="-1.365389"
                                 z3="0.00413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.503808"
                                 y3="0.127215"
                                 z3="-0.108345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.78288"
                                 y3="1.050811"
                                 z3="-0.112561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.395539"
                                 y3="1.243518"
                                 z3="-0.14685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.985857"
                                 y3="0.308088"
                                 z3="-0.14679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.699572"
                                 y3="-0.644512"
                                 z3="0.002785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.758827"
                                 y3="-2.728554"
                                 z3="0.081981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.815481"
                                 y3="-0.840404"
                                 z3="-0.018558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.597519"
                                 y3="1.580873"
                                 z3="-0.309544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.089439"
                                 y3="-1.985694"
                                 z3="0.077672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.119011"
                                 y3="-3.03563"
                                 z3="0.117847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.675157"
                                 y3="2.248891"
                                 z3="-0.154302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.208248"
                                 y3="-0.690732"
                                 z3="-0.052291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.003024"
                                 y3="1.702139"
                                 z3="-0.341501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.830769"
                                 y3="0.564134"
                                 z3="-0.211674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.018007"
                                 y3="2.264911"
                                 z3="-0.197441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.446219"
                                 y3="0.151402"
                                 z3="-0.027092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.985151"
                                 y3="-3.501427"
                                 z3="0.109892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.340409"
                                 y3="-1.817044"
                                 z3="0.102126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.991608"
                                 y3="2.484929"
                                 z3="-0.41943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.155644"
                                 y3="-2.23596"
                                 z3="0.106119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.448025"
                                 y3="-4.078669"
                                 z3="0.176466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.463251"
                                 y3="2.687436"
                                 z3="-0.469691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.920777"
                                 y3="0.649313"
                                 z3="-0.234542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.593046"
                                 y3="4.206854"
                                 z3="-0.247772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C16H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.62969999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H10ClNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,14,20,11,12,13,9,10,18,5,8,6,7,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:30ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s7;s5;s6;s10;s10;s11;s12s15;s2s3s8;s1s13;s14;s18s19;s9;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 9.149005 0.000000 10.210393 2.310423 0.000000 5.323515 5.009177 5.234853 0.000000 7.801716 3.768487 3.033609 2.498248 0.000000 6.634755 4.861489 4.473038 1.381975 1.455587 0.000000 5.288713 4.131172 4.923447 1.355254 2.846789 2.362629 0.000000 7.749726 2.407990 2.468007 2.853631 1.448164 2.462124 2.466169 0.000000 6.613468 2.699143 3.679823 2.429243 2.459328 2.773363 1.434029 1.401081 0.000000 4.117387 5.035052 6.231922 2.430937 4.339953 3.712084 1.493540 3.841378 2.558530 0.000000 9.090078 4.459977 2.924442 3.772342 1.432764 2.482380 4.275081 2.561471 3.808370 5.766621 0.000000 7.040874 6.189584 5.451820 2.399682 2.497445 1.432902 3.648446 3.784445 4.205743 4.826613 2.848858 0.000000 2.788198 6.414022 7.427940 2.792588 5.154846 4.172867 2.507624 4.972972 3.830123 1.422587 6.518032 4.949698 0.000000 4.623102 4.915238 6.565843 3.747565 5.261606 4.915128 2.556800 4.416748 3.016401 1.421478 6.686048 6.140212 2.448420 0.000000 9.351542 5.850856 4.261574 4.215277 2.456398 2.834945 5.059338 3.817953 4.911529 6.497772 1.398704 2.446142 6.999919 7.588527 0.000000 8.423275 6.600041 5.370815 3.684780 2.860923 2.454404 4.814516 4.305500 5.079220 6.108204 2.463277 1.394877 6.328967 7.360263 1.430283 0.000000 9.088860 1.406617 1.255107 4.346683 2.573267 3.861773 3.822230 1.494422 2.491483 5.048943 3.073416 5.066601 6.301530 5.317091 4.470539 5.310107 0.000000 1.826530 7.421040 8.659626 4.193394 6.530700 5.573686 3.794082 6.239409 4.994509 2.438359 7.908147 6.306880 1.401192 2.796572 8.399132 7.695207 7.485523 0.000000 4.100934 6.203107 7.955811 4.889249 6.629078 6.156961 3.844380 5.826948 4.426689 2.459726 8.059484 7.280749 2.824726 1.411089 8.903021 8.566262 6.703140 2.419006 0.000000 2.791353 7.367177 8.925149 5.089785 7.194955 6.453904 4.350192 6.632272 5.270679 2.857148 8.618210 7.372300 2.464022 2.455757 9.281996 8.733034 7.692894 1.409831 1.413178 0.000000 6.903956 2.264745 3.912469 3.413110 3.440630 3.863388 2.202265 2.143833 1.090107 2.801284 4.696675 5.295585 4.207569 2.705818 5.892358 6.149095 2.657548 5.159276 4.062777 5.138431 0.000000 9.982130 4.143371 2.180911 4.668876 2.182055 3.471143 4.950753 2.812404 4.197031 6.435097 1.091720 3.940573 7.329123 7.192872 2.169204 3.455382 2.748145 8.695379 8.596124 9.287999 4.909684 0.000000 6.384707 7.026228 6.481777 2.574637 3.471993 2.165358 3.928316 4.626957 4.788326 4.837890 3.942273 1.093932 4.641373 6.232273 3.454720 2.184122 5.999340 5.907428 7.222378 7.103317 5.854953 5.033976 0.000000 2.941531 6.799950 7.487193 2.401197 4.895345 3.693605 2.682824 5.027146 4.112717 2.168837 6.153541 4.199404 1.092741 3.432407 6.432106 5.593788 6.461694 2.186606 3.917364 3.459823 4.723793 7.067517 3.727808 0.000000 5.716624 4.060385 5.932403 4.138625 5.136777 5.098894 2.805198 4.049398 2.704417 2.193856 6.508548 6.441862 3.449247 1.093856 7.563909 7.542126 4.680246 3.890129 2.159775 3.434159 2.033775 6.858928 6.706544 4.347488 0.000000 10.415949 6.537481 4.673574 5.310454 3.446739 3.930458 6.136773 4.714469 5.901640 7.585327 2.159521 3.432433 8.093328 8.651735 1.095553 2.188032 5.131717 9.491854 9.979488 10.376414 6.837054 2.494098 4.358260 7.507750 8.581737 0.000000 8.914126 7.687779 6.372141 4.562876 3.956056 3.449979 5.778197 5.400723 6.143930 6.991080 3.447735 2.164516 7.053786 8.295494 2.191282 1.095270 6.383161 8.375498 9.444796 9.499721 7.221207 4.351015 2.530492 6.215017 8.545497 2.513262 0.000000 4.961466 6.460607 8.410390 5.868520 7.414186 7.081251 4.728900 6.466857 5.079071 3.450079 8.829314 8.267499 3.919735 2.175106 9.761468 9.517845 7.158817 3.413395 1.095012 2.170266 4.509359 9.273943 8.265774 5.012362 2.480434 10.821022 10.430052 0.000000 2.921148 8.351970 9.983289 6.151923 8.287689 7.523644 5.443534 7.715077 6.344810 3.950662 9.709862 8.395623 3.450908 3.452169 10.355924 9.768355 8.743865 2.182130 2.190356 1.093570 6.154729 10.381019 8.064683 4.360653 4.340742 11.451111 10.502247 2.516669 0.000000 10.125473 0.994669 2.358151 5.966990 4.516334 5.720437 5.123807 3.261174 3.690607 6.014726 4.982262 6.993178 7.401319 5.817350 6.379087 7.270756 1.961912 8.383446 7.056240 8.269446 3.225601 4.464263 7.882312 7.794149 4.900362 6.942766 8.340315 7.221441 9.227213 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H10ClNO2</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="-5.183548"
                                 y3="1.531759"
                                 z3="-0.093219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.587692"
                                 y3="-3.29644"
                                 z3="-0.068848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.431353"
                                 y3="-1.904016"
                                 z3="-0.057748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.117505"
                                 y3="1.0601"
                                 z3="0.034008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.545135"
                                 y3="0.471119"
                                 z3="0.003081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.449331"
                                 y3="1.428931"
                                 z3="0.026416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.207289"
                                 y3="-0.255581"
                                 z3="0.019674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.165636"
                                 y3="-0.926286"
                                 z3="-0.017342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.807091"
                                 y3="-1.268807"
                                 z3="-0.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.661274"
                                 y3="-0.596823"
                                 z3="0.031671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.888604"
                                 y3="0.969017"
                                 z3="0.001179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.734643"
                                 y3="2.833008"
                                 z3="0.045685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.609622"
                                 y3="0.461984"
                                 z3="-0.025917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.132478"
                                 y3="-1.936107"
                                 z3="0.101581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.131749"
                                 y3="2.346275"
                                 z3="0.021484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.053861"
                                 y3="3.286155"
                                 z3="0.0437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.181798"
                                 y3="-2.021604"
                                 z3="-0.048824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.978199"
                                 y3="0.161603"
                                 z3="-0.01565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.516778"
                                 y3="-2.20956"
                                 z3="0.111889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.462124"
                                 y3="-1.160843"
                                 z3="0.052014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.541781"
                                 y3="-2.325893"
                                 z3="-0.032052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.716649"
                                 y3="0.257754"
                                 z3="-0.016135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.882206"
                                 y3="3.51838"
                                 z3="0.063135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.242369"
                                 y3="1.489977"
                                 z3="-0.075315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.432855"
                                 y3="-2.775245"
                                 z3="0.155391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.164812"
                                 y3="2.710987"
                                 z3="0.020246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.268619"
                                 y3="4.36005"
                                 z3="0.059357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.868355"
                                 y3="-3.24506"
                                 z3="0.168327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.536639"
                                 y3="-1.363988"
                                 z3="0.058701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.311076"
                                 y3="-3.978825"
                                 z3="-0.08967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C16H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.62969999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H10ClNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,14,20,11,12,13,9,10,18,5,8,6,7,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:30ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s7;s5;s6;s10;s10;s11;s12s15;s2s3s8;s1s13;s14;s18s19;s9;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5324141 0.1652678 0.1261792</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= 10440 NPrTT= 53750 LenC2= 8939 LenP2D= 29066.</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= 228 RedAO= T EigKep= 4.93D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 216 216 217 217 217 MxSgAt= 30 MxSgA2= 30.</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">-1279.54416125538</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.51122120841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032940046973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.70881889523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197597686818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.65438079701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054438098215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.83067047246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176289675447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84207080819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011400335736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84389852394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001827715750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84431847789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000419953942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84438330241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064824521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84438671152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003409109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84433993109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046780423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84433929737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000633724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84434016803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000870660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84434028466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84434030539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84434030781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84434030797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84434030800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84434030796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-1279.84434031</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">1.274566753312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.922581567954e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.908365923148e+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=346956721.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177670 IEndB=      177670 NGot=   402653184 MDV=    61700844</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61700844 LenY=    61648419</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=  26106 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652652 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=346788183.</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= 26106 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.22D-14 1.08D-09 XBig12= 9.67D+02 1.65D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.22D-14 1.08D-09 XBig12= 2.96D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.22D-14 1.08D-09 XBig12= 1.15D+00 1.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.22D-14 1.08D-09 XBig12= 8.90D-04 3.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.22D-14 1.08D-09 XBig12= 2.32D-07 4.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.22D-14 1.08D-09 XBig12= 2.91D-11 4.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.22D-14 1.08D-09 XBig12= 3.61D-15 4.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 465 with 93 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 218.33 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">334.427 29.615 247.905 -0.259 -1.087 72.661</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">650.748 72.835 551.729 -0.882 -3.101 109.717</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">PT2118.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T10:28:28.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.70250 -18.82543 -18.78413 -14.01547 -10.05800 -9.97227 -9.96829 -9.95936 -9.95853 -9.94474 -9.93724 -9.93702 -9.92796 -9.92643 -9.92408 -9.92405 -9.92360 -9.91990 -9.91903 -9.91703 -9.18152 -7.00726 -6.99360 -6.99319 -1.03316 -0.95150 -0.88764 -0.81459 -0.78968 -0.76932 -0.76299 -0.71961 -0.69051 -0.68306 -0.67451 -0.63845 -0.59795 -0.59113 -0.56062 -0.54721 -0.54075 -0.49394 -0.48454 -0.47900 -0.46823 -0.43928 -0.42592 -0.41904 -0.41745 -0.41653 -0.41021 -0.39739 -0.39264 -0.38901 -0.38615 -0.37973 -0.35764 -0.35516 -0.33754 -0.32900 -0.32614 -0.32406 -0.32081 -0.29642 -0.29243 -0.28816 -0.26863 -0.26144 -0.25153 -0.23497 -0.22680 -0.22105 -0.21791</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.12724 -0.08604 -0.05917 -0.05210 -0.03831 -0.01540 -0.00194 0.02592 0.03561 0.08198 0.09190 0.09637 0.11249 0.12235 0.12551 0.12755 0.13220 0.13392 0.14631 0.15359 0.15714 0.17769 0.18333 0.19159 0.19431 0.19795 0.21081 0.21957 0.22604 0.23452 0.23575 0.24904 0.25869 0.26083 0.26536 0.26959 0.27340 0.28892 0.29080 0.30426 0.31005 0.31276 0.31527 0.32729 0.32875 0.33237 0.34139 0.34728 0.35144 0.35395 0.35652 0.36304 0.37102 0.37570 0.38138 0.38539 0.39239 0.39396 0.40560 0.40707 0.40980 0.41743 0.42437 0.42686 0.43124 0.44193 0.45645 0.47335 0.48131 0.48268 0.49142 0.49283 0.51224 0.53750 0.53818 0.56330 0.57284 0.57660 0.58531 0.60499 0.61162 0.61950 0.62518 0.64166 0.64684 0.65909 0.66830 0.67453 0.68969 0.69208 0.69548 0.72124 0.74978 0.77235 0.77685 0.77892 0.79352 0.80244 0.83365 0.85665 0.87940 0.89549 0.92321 0.92826 0.95022 0.95281 0.96150 0.98019 0.98993 0.99450 1.02959 1.04612 1.05857 1.09185 1.09787 1.13668 1.14819 1.16033 1.18408 1.19276 1.22869 1.25281 1.29478 1.32713 1.33959 1.43130 1.45767 1.49200 1.50559 1.59488 1.73264 5.87555 5.90885 5.91228 8.81726 22.22987 22.39369 22.46190 22.50228 22.52563 22.54718 22.56341 22.60397 22.61603 22.67158 22.67500 22.68952 22.71669 22.75135 22.76355 22.77961 31.55581 41.44711 41.53320 217.71966</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.063382 -0.442397 -0.252333 -0.051482 0.280846 -0.112991 0.043430 0.184199 -0.367105 0.369325 -0.361221 -0.318730 -0.321785 -0.386701 -0.246168 -0.226743 0.117265 -0.105816 -0.227709 -0.237270 0.270463 0.299525 0.268424 0.306854 0.226190 0.234387 0.236831 0.233796 0.259489 0.390810</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.063382 -0.051587 -0.252333 -0.051482 0.280846 -0.112991 0.043430 0.184199 -0.096642 0.369325 -0.061696 -0.050306 -0.014931 -0.160511 -0.011782 0.010088 0.117265 -0.105816 0.006087 0.022219</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">5.56799270e-01 -8.93559646e-01 3.02798759e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.34427264e+02 2.96145899e+01 2.47904819e+02 -2.58579187e-01 -1.08696386e+00 7.26612105e+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">0.0010 0.0010 0.0014 3.2967 4.5912 8.8711 12.9220 39.0564 60.3118</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">12.7724 39.0541 60.3056 76.8309 102.0283 160.0209 163.9124 183.0112 191.6737 222.1173 276.9035 300.3323 329.5178 364.5419 377.4942 406.9633 412.1543 435.5954 497.9865 505.1272 520.1121 561.3987 566.7883 586.6437 610.5692 611.9331 648.2094 677.9058 694.1650 695.5557 736.9899 755.7882 788.7020 792.8915 799.6811 840.1562 880.6792 896.4825 903.4885 931.6605 945.2887 953.9097 979.0416 983.8016 985.0368 1009.5222 1024.2388 1066.1294 1072.1525 1075.9910 1092.9553 1135.5125 1170.8314 1183.1533 1207.9247 1251.2386 1271.7117 1289.1756 1300.3987 1324.0905 1351.3721 1377.3881 1384.4824 1407.0662 1430.1082 1445.1931 1473.6817 1508.8067 1535.6051 1572.2157 1578.4684 1603.4126 1618.4567 1638.1506 3136.3059 3142.3152 3153.0502 3163.1318 3172.2247 3176.6667 3178.9496 3187.1690 3201.4158 3530.2804</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">7.3426 11.1536 5.4135 8.6992 4.7236 9.5684 5.9128 4.6850 4.2880 7.0586 7.3942 5.4290 6.2507 9.0137 8.0701 3.5520 7.0666 3.0990 4.2936 3.2013 6.4275 6.6373 3.2309 5.9097 4.7977 1.5912 6.4703 3.2213 6.4588 2.1066 3.8387 6.2342 1.5152 2.2508 2.1598 7.5825 7.2910 1.5221 1.4221 1.4690 1.5431 6.7557 1.3540 5.8890 1.3542 1.3224 2.2970 2.6927 2.9149 2.1700 1.5567 1.5757 1.1821 1.1202 1.5829 1.9847 1.4898 2.3561 1.8667 4.5382 3.6600 6.3966 4.5378 3.2807 2.7333 2.7394 2.8526 3.9201 7.3466 6.9394 6.9139 6.6169 6.1854 8.5723 1.0867 1.0868 1.0914 1.0928 1.0978 1.0948 1.0959 1.0958 1.0907 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0007 0.0100 0.0116 0.0303 0.0290 0.1444 0.0936 0.0925 0.0928 0.2052 0.3340 0.2885 0.3999 0.7057 0.6776 0.3466 0.7073 0.3464 0.6273 0.4813 1.0244 1.2325 0.6115 1.1983 1.0538 0.3511 1.6018 0.8722 1.8337 0.6005 1.2285 2.0981 0.5553 0.8337 0.8138 3.1534 3.3317 0.7208 0.6840 0.7512 0.8124 3.6219 0.7646 3.3582 0.7742 0.7940 1.4197 1.8033 1.9742 1.4802 1.0956 1.1971 0.9547 0.9239 1.3608 1.8307 1.4195 2.3071 1.8598 4.6878 3.9381 7.1501 5.1248 3.8269 3.2936 3.3710 3.6501 5.2580 10.2070 10.1065 10.1495 10.0230 9.5459 13.5537 6.2982 6.3228 6.3929 6.4421 6.5087 6.5090 6.5251 6.5582 6.5864 7.8145</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.2531 0.8912 1.6699 0.0081 0.0015 0.6487 0.5192 1.8338 1.8348 2.2315 0.2403 0.0649 0.6979 0.4012 7.6071 10.7946 5.4055 5.7879 2.0117 1.1818 2.0964 14.1324 17.5991 33.6432 44.8601 127.3881 13.8291 2.8439 15.7321 24.2772 13.2704 37.4380 93.3275 20.0748 31.5123 3.5401 7.4937 0.5588 1.0165 29.9253 2.0404 83.1599 0.2275 3.3793 4.7211 0.6604 3.4458 241.2109 89.3879 17.9778 4.4552 20.6005 4.0244 2.1759 5.3766 55.3398 1.4750 16.2692 6.9822 70.9588 54.3187 8.1235 12.1668 10.0568 43.6484 9.0126 21.3125 33.7252 61.9749 31.6312 116.2319 23.6577 5.1985 173.8903 6.0102 10.0329 16.3063 9.9405 13.3505 1.5860 13.2116 15.0056 0.2105 58.0872</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">273.62969999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H10ClNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,14,20,11,12,13,9,10,18,5,8,6,7,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:30ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7s8;s7;s5;s6;s10;s10;s11;s12s15;s2s3s8;s1s13;s14;s18s19;s9;s11;s12;s13;s14;s15;s16;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
