<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020246</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.9710"
                        y3="-4.3608"
                        z3="0.0651"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.9525"
                        y3="1.0139"
                        z3="-0.1905"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.5547"
                        y3="-0.7104"
                        z3="0.9459"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.1174"
                        y3="-0.1363"
                        z3="-1.2078"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.2221"
                        y3="-0.5215"
                        z3="-0.0020"/>
                  <atom elementType="C" id="a6" x3="1.1903" y3="0.4379" z3="0.0655"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.9452"
                        y3="-1.8650"
                        z3="-0.4701"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.5694"
                        y3="-0.1804"
                        z3="0.4086"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1236"
                        y3="1.0496"
                        z3="-0.2643"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1036"
                        y3="0.1005"
                        z3="-0.3317"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.5068"
                        y3="0.6897"
                        z3="-0.6894"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4640"
                        y3="1.7244"
                        z3="0.5302"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.8497"
                        y3="2.3360"
                        z3="0.2004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.3749"
                        y3="0.1300"
                        z3="0.4438"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.4440"
                        y3="2.6734"
                        z3="0.5977"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.3255"
                        y3="-2.7097"
                        z3="0.6320"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.2980"
                        y3="0.5801"
                        z3="-0.6883"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.7513"
                        y3="-0.2514"
                        z3="-0.0451"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.3389"
                        y3="-1.8654"
                        z3="-1.3840"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8855"
                        y3="-2.3409"
                        z3="-0.7814"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.1294"
                        y3="-1.1021"
                        z3="0.6194"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.5828"
                        y3="0.3577"
                        z3="1.3644"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.3690"
                        y3="-0.8844"
                        z3="-0.7006"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9955"
                        y3="1.5713"
                        z3="-1.1264"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.4571"
                        y3="-0.0372"
                        z3="-1.5117"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4450"
                        y3="2.0494"
                        z3="0.8579"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.6361"
                        y3="3.0838"
                        z3="0.2598"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.9058"
                        y3="-0.7636"
                        z3="0.8711"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4865"
                        y3="0.8803"
                        z3="1.2348"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.6560"
                        y3="3.6749"
                        z3="0.9609"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.0103"
                        y3="-2.7977"
                        z3="1.4820"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.3886"
                        y3="-2.2931"
                        z3="1.0101"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.3807"
                        y3="-0.0327"
                        z3="-1.5922"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.7945"
                        y3="1.5083"
                        z3="-0.9693"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.4488"
                        y3="-0.9417"
                        z3="0.6150"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 Cl 2 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">273.0505999999998</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/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10,17H,4-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/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-13627.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=000020246.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000020246</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">16 17 18 35 18 6 7 8 10 12 16 19 20 17 21 22 10 11 13 23 14 24 25 15 26 15 27 18 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7813 1.7814 1.3558 0.981 1.2244 1.4105 1.4494 1.4492 1.3949 1.395 1.5206 1.0967 1.0989 1.5207 1.0989 1.0969 1.3949 1.4911 1.3949 1.0847 1.5333 1.0986 1.0986 1.3948 1.0841 1.3948 1.0868 1.5096 1.096 1.0959 1.0862 1.0951 1.0928 1.0952 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">18 6 6 7 5 5 10 5 5 5 16 16 19 5 5 5 17 17 21 10 10 11 6 6 9 9 9 9 14 14 24 6 6 15 9 9 15 11 11 11 18 18 28 12 12 13 1 1 1 7 7 31 2 2 2 8 8 33 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">35 7 8 8 10 12 12 16 19 20 19 20 20 17 21 22 21 22 22 11 13 13 9 23 23 14 24 25 24 25 25 15 26 26 15 27 27 18 28 29 28 29 29 13 30 30 7 31 32 31 32 32 8 33 34 33 34 34 4 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">111.9214 120.4093 120.4251 119.1626 120.025 119.9799 119.995 111.0204 112.0288 109.2352 112.2384 108.2686 103.6992 111.0255 109.3116 111.9435 108.2808 112.1689 103.7729 120.0205 119.9994 119.9801 119.9966 122.9173 117.086 113.7403 109.411 109.3358 109.5753 109.7098 104.6748 120.0071 123.6897 116.3026 120.0074 120.7083 119.2842 111.6586 110.0867 109.948 108.0905 108.2924 108.6864 119.9945 120.0505 119.9549 111.4285 107.2766 107.0276 110.6322 112.854 107.3493 111.421 107.2634 107.0354 110.5911 112.9257 107.3287 123.2809 112.8975 123.8074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">35 35 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 12 12 5 5 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 11 11 13 13 10 10 10 13 13 13 10 10 11 11 9 9 9 24 24 24 25 25 25 6 6 26 26 9 9 27 27 11 11 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">4 14 10 12 10 12 16 19 20 16 19 20 17 21 22 17 21 22 9 23 9 23 15 26 15 26 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 6 23 6 23 14 24 25 14 24 25 15 27 15 27 18 28 29 18 28 29 18 28 29 13 30 13 30 12 30 12 30 3 4 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">0.4991 179.1794 -0.622 179.3512 -179.9912 -0.0181 -80.2362 46.1236 160.4391 99.1409 -134.4993 -20.1838 -80.2108 160.3976 45.9948 100.4122 -18.9795 -133.3823 179.9796 -0.0595 0.0064 179.9674 -179.9738 -0.2622 -0.0006 179.711 179.6367 -61.1098 59.1863 53.3929 172.6464 -67.0574 -60.4612 58.7923 179.0884 179.6382 -61.1568 59.1327 -60.355 58.8499 179.1394 53.5577 172.7627 -66.9478 179.9697 0.0065 -0.0058 -179.969 89.9943 -147.114 -33.0157 -90.0302 32.8615 146.9597 -0.0006 -179.8625 -179.9761 0.1621 -178.527 -58.4632 61.2484 58.6714 178.7352 -61.5533 -55.7219 64.3419 -175.9465 -0.0058 179.9041 -179.7381 0.1718 0.0064 -179.9036 179.8702 -0.0398 -178.0448 0.6274 60.7254 -120.6024 -56.8538 121.8184</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 55705 LenC2= 9628 LenP2D= 30243.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 5.64D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 187</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="99">0.00048 0.00245 0.00336 0.00494 0.00626 0.00689 0.01057 0.01179 0.01636 0.01979 0.02054 0.02145 0.02153 0.02156 0.02157 0.02162 0.02174 0.02271 0.02539 0.03652 0.04256 0.04411 0.04495 0.04616 0.04922 0.05242 0.05501 0.05517 0.05629 0.05644 0.05821 0.05833 0.09203 0.09234 0.09271 0.09591 0.12724 0.12740 0.12892 0.13233 0.14833 0.15625 0.15995 0.15999 0.16001 0.16007 0.16075 0.16107 0.16241 0.19230 0.21519 0.21909 0.21971 0.22000 0.22193 0.22282 0.23215 0.23562 0.24136 0.24887 0.24992 0.25042 0.25518 0.27338 0.27642 0.29192 0.29828 0.30317 0.31869 0.33496 0.33787 0.33824 0.33836 0.33857 0.33988 0.34132 0.34151 0.34215 0.34230 0.34483 0.34501 0.34847 0.35073 0.35233 0.35433 0.36473 0.36766 0.38531 0.39833 0.42390 0.43055 0.46023 0.46430 0.47517 0.48006 0.51048 0.51605 0.53607 0.91154</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.84613995D-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">0.00150500 0.00000098</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000045 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">3.57511 3.57502 2.65489 1.88219 2.36293 2.67687 2.78159 2.78253 2.69959 2.69873 2.91172 2.08690 2.08713 2.91210 2.08695 2.08695 2.67096 2.87798 2.67932 2.06984 2.92563 2.08876 2.08778 2.66297 2.06707 2.66583 2.07125 2.86445 2.09115 2.09159 2.07114 2.07891 2.07724 2.07898 2.07707 1.90476 2.12125 2.11686 2.04504 2.11445 2.11397 2.05475 1.93347 1.93804 1.90737 1.91979 1.90391 1.85951 1.93415 1.90705 1.93740 1.90318 1.91997 1.86033 2.09738 2.08484 2.10051 2.12556 2.10209 2.05552 1.94427 1.92848 1.93459 1.89653 1.90083 1.85659 2.10082 2.11311 2.06920 2.08417 2.09698 2.10194 1.96683 1.93742 1.93518 1.89053 1.88775 1.84091 2.11621 2.07405 2.09287 1.91020 1.84736 1.84951 1.95885 1.96243 1.92851 1.90943 1.84755 1.84928 1.95868 1.96271 1.92918 2.12700 1.93613 2.22006 -0.00055 3.13967 0.04672 -3.09066 -3.10515 0.04064 -1.48330 0.65538 2.70168 1.66817 -2.47634 -0.43003 -1.46734 2.71834 0.67160 1.66440 -0.43311 -2.47984 -3.13182 0.00527 0.00571 -3.14039 3.13709 0.00741 -0.00043 -3.13012 3.12135 -1.11625 1.07090 0.97208 3.01767 -1.07836 -1.06158 0.98401 -3.11202 3.12649 -1.11147 1.07666 -1.05688 0.98835 -3.10671 0.97744 3.02268 -1.07239 -3.11551 0.03048 -0.00656 3.13942 1.71872 -2.45455 -0.40085 -1.38992 0.71999 2.77369 0.00204 3.12971 3.11092 -0.04459 3.12174 -1.03735 1.00287 0.99322 3.11731 -1.12564 -1.02234 1.10175 -3.14121 -0.00397 -3.13380 3.12601 -0.00382 0.00317 3.13287 -3.12446 0.00524 3.11788 -0.02517 0.96744 -2.17562 -1.01971 2.12042</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">0.00003 0.00003 -0.00005 -0.00001 -0.00005 0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">0.00016 0.00016 0.00003 -0.00004 -0.00011 0.00004 -0.00001 0.00000 -0.00005 -0.00007 -0.00013 0.00001 0.00000 -0.00014 0.00000 0.00000 0.00002 -0.00004 -0.00004 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00005 -0.00003 0.00007 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00005 0.00013 0.00007 -0.00014 -0.00008 -0.00006 0.00004 0.00008 0.00014 -0.00012 0.00003 0.00001 -0.00003 -0.00003 0.00009 -0.00006 0.00017 -0.00006 -0.00006 0.00003 0.00004 -0.00014 0.00001 0.00011 -0.00011 0.00001 0.00002 -0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00009 -0.00004 0.00004 0.00000 -0.00002 -0.00012 -0.00009 0.00009 0.00011 0.00001 0.00002 -0.00012 -0.00010 0.00006 0.00009 0.00003 0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00078 -0.00066 -0.00077 -0.00065 0.00048 0.00063 0.00044 0.00046 0.00062 0.00042 0.00069 0.00068 0.00084 0.00071 0.00070 0.00086 0.00014 0.00008 0.00002 -0.00003 -0.00011 -0.00021 0.00000 -0.00010 -0.00044 -0.00055 -0.00039 -0.00052 -0.00063 -0.00047 -0.00047 -0.00058 -0.00041 -0.00060 -0.00070 -0.00054 -0.00067 -0.00077 -0.00061 -0.00069 -0.00079 -0.00063 -0.00025 -0.00020 -0.00003 0.00003 -0.00010 0.00001 -0.00023 -0.00033 -0.00022 -0.00046 0.00000 0.00001 0.00023 0.00024 -0.00034 -0.00037 -0.00028 -0.00040 -0.00043 -0.00034 -0.00028 -0.00030 -0.00022 -0.00002 -0.00003 0.00008 0.00007 0.00002 0.00003 0.00002 0.00002 -0.00005 -0.00004 -0.00001 0.00000 -0.00012 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">0.00007 0.00005 -0.00009 0.00000 0.00001 0.00006 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00002 -0.00006 0.00003 0.00000 0.00001 0.00001 0.00004 0.00001 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 0.00012 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00010 0.00002 -0.00007 0.00005 0.00000 -0.00004 0.00004 -0.00004 0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00002 0.00004 -0.00009 0.00011 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00007 0.00000 -0.00002 -0.00003 0.00000 -0.00003 -0.00004 -0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00004 0.00010 0.00002 -0.00001 -0.00009 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00006 0.00007 -0.00007 0.00000 -0.00004 -0.00015 0.00031 0.00065 -0.00023 0.00011 -0.00053 -0.00049 -0.00050 -0.00001 0.00003 0.00002 0.00022 0.00007 0.00010 -0.00030 -0.00045 -0.00042 0.00017 0.00014 -0.00016 -0.00019 -0.00017 -0.00004 0.00016 0.00029 0.00015 0.00018 0.00013 0.00014 0.00017 0.00012 0.00012 0.00015 0.00010 0.00011 0.00014 0.00009 0.00022 0.00025 0.00020 0.00027 0.00029 0.00024 -0.00005 -0.00001 0.00003 0.00007 0.00148 0.00149 0.00144 0.00140 0.00141 0.00136 0.00009 -0.00001 0.00017 0.00007 -0.00050 -0.00047 -0.00038 -0.00053 -0.00050 -0.00040 -0.00048 -0.00045 -0.00035 -0.00005 0.00001 -0.00017 -0.00010 -0.00008 -0.00015 0.00002 -0.00005 -0.00091 -0.00103 -0.00100 -0.00111 -0.00098 -0.00109</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">0.00024 0.00022 -0.00006 -0.00004 -0.00010 0.00010 0.00001 0.00000 -0.00004 -0.00009 -0.00017 0.00003 0.00002 -0.00019 0.00003 0.00000 0.00002 -0.00004 0.00000 -0.00002 -0.00006 0.00003 0.00004 0.00005 0.00000 0.00001 0.00001 0.00010 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00011 -0.00003 -0.00009 0.00012 -0.00002 -0.00006 0.00008 -0.00006 0.00001 -0.00005 0.00018 0.00006 -0.00014 -0.00009 -0.00002 -0.00005 0.00019 0.00010 -0.00012 0.00006 -0.00003 -0.00003 -0.00003 0.00008 -0.00005 0.00024 -0.00006 -0.00008 0.00000 0.00004 -0.00017 -0.00003 0.00009 -0.00007 0.00004 0.00002 -0.00006 -0.00009 0.00009 -0.00001 0.00000 -0.00009 0.00011 -0.00003 0.00003 0.00000 0.00003 -0.00012 -0.00011 0.00009 0.00013 -0.00005 0.00005 -0.00011 -0.00011 0.00007 0.00011 -0.00003 0.00013 -0.00012 -0.00001 -0.00006 -0.00016 -0.00047 -0.00001 -0.00100 -0.00054 -0.00005 0.00014 -0.00006 0.00045 0.00064 0.00044 0.00092 0.00075 0.00094 0.00041 0.00025 0.00043 0.00031 0.00022 -0.00014 -0.00023 -0.00028 -0.00026 0.00017 0.00019 -0.00029 -0.00037 -0.00025 -0.00039 -0.00046 -0.00035 -0.00035 -0.00043 -0.00031 -0.00049 -0.00056 -0.00046 -0.00045 -0.00051 -0.00041 -0.00043 -0.00050 -0.00039 -0.00030 -0.00022 0.00001 0.00009 0.00138 0.00150 0.00121 0.00107 0.00119 0.00090 0.00010 0.00000 0.00041 0.00031 -0.00085 -0.00084 -0.00066 -0.00093 -0.00092 -0.00074 -0.00076 -0.00075 -0.00057 -0.00007 -0.00002 -0.00009 -0.00004 -0.00006 -0.00012 0.00003 -0.00002 -0.00096 -0.00106 -0.00101 -0.00112 -0.00109 -0.00120</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">3.57535 3.57523 2.65484 1.88216 2.36283 2.67697 2.78160 2.78254 2.69955 2.69864 2.91155 2.08693 2.08715 2.91191 2.08698 2.08695 2.67098 2.87795 2.67932 2.06983 2.92558 2.08879 2.08781 2.66302 2.06707 2.66584 2.07126 2.86456 2.09112 2.09158 2.07113 2.07892 2.07724 2.07898 2.07708 1.90487 2.12122 2.11676 2.04516 2.11444 2.11391 2.05483 1.93341 1.93806 1.90731 1.91996 1.90398 1.85936 1.93406 1.90703 1.93735 1.90337 1.92006 1.86021 2.09744 2.08481 2.10048 2.12553 2.10217 2.05548 1.94451 1.92842 1.93452 1.89653 1.90088 1.85643 2.10079 2.11320 2.06913 2.08421 2.09700 2.10189 1.96675 1.93751 1.93517 1.89053 1.88765 1.84102 2.11618 2.07408 2.09287 1.91023 1.84724 1.84940 1.95893 1.96257 1.92847 1.90948 1.84743 1.84917 1.95875 1.96281 1.92915 2.12713 1.93601 2.22005 -0.00061 3.13951 0.04625 -3.09068 -3.10615 0.04011 -1.48336 0.65551 2.70162 1.66862 -2.47569 -0.42959 -1.46642 2.71909 0.67254 1.66482 -0.43286 -2.47941 -3.13151 0.00549 0.00557 -3.14061 3.13681 0.00715 -0.00027 -3.12993 3.12106 -1.11661 1.07065 0.97170 3.01721 -1.07871 -1.06193 0.98359 -3.11234 3.12599 -1.11203 1.07620 -1.05733 0.98784 -3.10712 0.97702 3.02218 -1.07278 -3.11581 0.03026 -0.00655 3.13951 1.72011 -2.45304 -0.39963 -1.38885 0.72118 2.77459 0.00213 3.12971 3.11133 -0.04428 3.12089 -1.03820 1.00221 0.99229 3.11639 -1.12638 -1.02310 1.10100 3.14141 -0.00404 -3.13381 3.12592 -0.00385 0.00311 3.13275 -3.12443 0.00522 3.11692 -0.02624 0.96642 -2.17674 -1.02080 2.11922</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">0.000048 0.000012 0.005389 0.001505</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.373927e-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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">16 17 18 35 18 6 7 8 10 12 16 19 20 17 21 22 10 11 13 23 14 24 25 15 26 15 27 18 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8919 1.8918 1.4049 0.996 1.2504 1.4165 1.472 1.4725 1.4286 1.4281 1.5408 1.1043 1.1045 1.541 1.1044 1.1044 1.4134 1.523 1.4178 1.0953 1.5482 1.1053 1.1048 1.4092 1.0938 1.4107 1.0961 1.5158 1.1066 1.1068 1.096 1.1001 1.0992 1.1001 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">18 6 6 7 5 5 10 5 5 5 16 16 19 5 5 5 17 17 21 10 10 11 6 6 9 9 9 9 14 14 24 6 6 15 9 9 15 11 11 11 18 18 28 12 12 13 1 1 1 7 7 31 2 2 2 8 8 33 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">35 7 8 8 10 12 12 16 19 20 19 20 20 17 21 22 21 22 22 11 13 13 9 23 23 14 24 25 24 25 25 15 26 26 15 27 27 18 28 29 28 29 29 13 30 30 7 31 32 31 32 32 8 33 34 33 34 34 4 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">109.1348 121.5387 121.2869 117.1719 121.1493 121.1218 117.7285 110.7795 111.0418 109.284 109.9958 109.0863 106.5418 110.8188 109.2657 111.0051 109.044 110.006 106.5888 120.1708 119.4523 120.3503 121.7856 120.4411 117.7729 111.3982 110.4937 110.844 108.6632 108.9096 106.3748 120.3682 121.0722 118.5562 119.4144 120.1482 120.4326 112.6913 111.0061 110.8774 108.3196 108.1599 105.4764 121.2498 118.8341 119.9127 109.4466 105.8458 105.9689 112.2338 112.4392 110.4957 109.4025 105.8568 105.9559 112.2239 112.4549 110.534 121.8681 110.9319 127.2</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">35 35 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 12 12 5 5 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 11 11 13 13 10 10 10 13 13 13 10 10 11 11 9 9 9 24 24 24 25 25 25 6 6 26 26 9 9 27 27 11 11 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">4 14 10 12 10 12 16 19 20 16 19 20 17 21 22 17 21 22 9 23 9 23 15 26 15 26 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 6 23 6 23 14 24 25 14 24 25 15 27 15 27 18 28 29 18 28 29 18 28 29 13 30 13 30 12 30 12 30 3 4 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-0.0315 179.89 2.6771 -177.082 -177.9121 2.3288 -84.9869 37.5503 154.7949 95.5791 -141.8837 -24.6391 -84.0722 155.7491 38.48 95.3632 -24.8154 -142.0845 -179.4399 0.302 0.3272 -179.931 179.7422 0.4245 -0.0249 -179.3426 178.8401 -63.9562 61.3582 55.6963 172.9 -61.7855 -60.8239 56.3798 -178.3058 179.1346 -63.6824 61.6879 -60.5547 56.6284 -178.0013 56.0035 173.1865 -61.4432 -178.5053 1.7462 -0.376 179.8755 98.4757 -140.6351 -22.9668 -79.6368 41.2525 158.9207 0.1167 179.319 178.2427 -2.555 178.8623 -59.4361 57.4605 56.9073 178.609 -64.4945 -58.576 63.1256 180.0222 -0.2276 -179.5534 179.1071 -0.2187 0.1816 179.5003 -179.0183 0.3003 178.6413 -1.4424 55.4301 -124.6536 -58.4251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.9710"
                                 y3="-4.3608"
                                 z3="0.0651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.9525"
                                 y3="1.0139"
                                 z3="-0.1905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.5547"
                                 y3="-0.7104"
                                 z3="0.9459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.1174"
                                 y3="-0.1363"
                                 z3="-1.2078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.2221"
                                 y3="-0.5215"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.1903" y3="0.4379" z3="0.0655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.9452"
                                 y3="-1.8650"
                                 z3="-0.4701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.5694"
                                 y3="-0.1804"
                                 z3="0.4086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1236"
                                 y3="1.0496"
                                 z3="-0.2643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.1036"
                                 y3="0.1005"
                                 z3="-0.3317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.5068"
                                 y3="0.6897"
                                 z3="-0.6894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.4640"
                                 y3="1.7244"
                                 z3="0.5302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.8497"
                                 y3="2.3360"
                                 z3="0.2004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.3749"
                                 y3="0.1300"
                                 z3="0.4438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.4440"
                                 y3="2.6734"
                                 z3="0.5977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.3255"
                                 y3="-2.7097"
                                 z3="0.6320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.2980"
                                 y3="0.5801"
                                 z3="-0.6883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.7513"
                                 y3="-0.2514"
                                 z3="-0.0451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.3389"
                                 y3="-1.8654"
                                 z3="-1.3840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.8855"
                                 y3="-2.3409"
                                 z3="-0.7814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.1294"
                                 y3="-1.1021"
                                 z3="0.6194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.5828"
                                 y3="0.3577"
                                 z3="1.3644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.3690"
                                 y3="-0.8844"
                                 z3="-0.7006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.9955"
                                 y3="1.5713"
                                 z3="-1.1264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.4571"
                                 y3="-0.0372"
                                 z3="-1.5117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.4450"
                                 y3="2.0494"
                                 z3="0.8579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.6361"
                                 y3="3.0838"
                                 z3="0.2598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.9058"
                                 y3="-0.7636"
                                 z3="0.8711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.4865"
                                 y3="0.8803"
                                 z3="1.2348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.6560"
                                 y3="3.6749"
                                 z3="0.9609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.0103"
                                 y3="-2.7977"
                                 z3="1.4820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.3886"
                                 y3="-2.2931"
                                 z3="1.0101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.3807"
                                 y3="-0.0327"
                                 z3="-1.5922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.7945"
                                 y3="1.5083"
                                 z3="-0.9693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.4488"
                                 y3="-0.9417"
                                 z3="0.6150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.0505999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10,17H,4-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.332672 0.000000 7.529010 11.691034 0.000000 7.518995 11.175891 2.271397 0.000000 4.038561 4.038424 7.836633 7.447858 0.000000 4.803708 4.803734 6.898458 6.460501 1.410537 0.000000 2.732128 4.942135 7.719239 7.308415 1.449408 2.481953 0.000000 4.934108 2.732113 9.155260 8.836017 1.449192 2.481961 2.499603 0.000000 5.811048 7.076575 4.919027 4.271650 3.705518 2.416005 4.237308 4.897953 0.000000 4.606019 6.126221 5.657235 5.095274 2.429911 1.394914 2.842521 3.757376 1.394896 0.000000 6.178342 8.480198 3.731512 2.786799 4.929708 3.781775 5.137596 6.235614 1.491134 2.500095 0.000000 6.122828 4.601179 7.440646 7.056747 2.429407 1.394970 3.757119 2.841788 2.789670 2.416049 4.280804 0.000000 6.941209 6.940510 5.654498 5.129187 4.200265 2.789728 5.090131 5.089603 1.394917 2.416041 2.499606 2.415788 0.000000 6.260794 9.390634 2.389541 2.415575 5.652398 4.591183 5.754885 6.951323 2.532868 3.362094 1.533298 5.095540 3.361892 0.000000 7.073992 5.806787 6.896068 6.487173 3.705221 2.416125 4.898048 4.236515 2.416017 2.789886 3.781390 1.394832 1.394757 4.590922 0.000000 1.781341 5.995901 7.171672 7.177619 2.448278 3.201029 1.520582 3.388562 4.575345 3.296706 5.290420 4.437430 5.511521 5.494823 5.454905 0.000000 6.004085 1.781392 10.070337 9.456895 2.448242 3.200974 3.400264 1.520660 5.458384 4.441989 6.805683 3.290246 5.511060 7.769018 4.570450 4.626201 0.000000 7.045852 10.779307 1.355807 1.224397 6.978762 5.982473 6.901264 8.333363 3.860163 4.669806 2.517652 6.547115 4.688005 1.509624 5.996565 6.590084 9.110155 0.000000 2.908997 5.567775 7.367780 6.686153 2.120385 2.725495 1.096728 3.320809 3.976790 2.655730 4.669091 4.070194 4.995203 5.435291 5.032761 2.185699 3.901377 6.441132 0.000000 2.908929 4.583703 8.768071 8.311948 2.087530 3.363432 1.098887 2.559605 5.275961 3.885535 6.186267 4.501957 6.065397 6.840985 5.745089 2.137127 3.245931 7.951658 1.726615 0.000000 4.571856 2.908107 9.697516 9.474953 2.088307 3.364032 2.557295 1.098894 5.744976 4.502125 6.997332 3.886054 6.065272 7.606801 5.276082 3.232088 2.137359 8.946065 3.518967 2.245919 0.000000 5.547425 2.909259 9.209228 9.085908 2.119327 2.723533 3.314743 1.096943 5.028080 4.066012 6.435180 2.655762 4.991555 7.022033 3.975218 3.878241 2.185074 8.474368 4.186999 3.517546 1.727661 0.000000 3.803584 6.620053 5.443595 4.833654 2.708051 2.183301 2.523931 4.151739 2.121352 1.084690 2.654827 3.417689 3.378439 3.372550 3.873563 2.824690 4.891401 4.476039 2.084783 3.566468 4.693122 4.628581 0.000000 7.234819 9.014062 4.006256 2.724882 5.733013 4.497348 6.053875 6.965816 2.125887 3.340342 1.098642 4.759717 2.636214 2.164906 4.002163 6.331664 7.373571 2.752141 5.537534 7.071810 7.807630 7.137993 3.620811 0.000000 5.738613 8.577398 4.011000 2.679435 4.940511 4.002100 4.879142 6.326671 2.124938 2.636347 1.098650 4.758951 3.338727 2.166632 4.495921 5.103506 6.833039 2.731328 4.215239 5.863766 7.004112 6.701365 2.394951 1.739426 0.000000 6.625094 3.804466 8.462827 8.138445 2.720044 2.190685 4.163642 2.537352 3.872188 3.421801 5.363138 1.084146 3.371868 6.142215 2.112127 4.894215 2.825453 7.608930 4.644915 4.707024 3.581346 2.100709 4.353700 5.810772 5.830908 0.000000 7.890307 7.878712 5.497464 4.964106 5.287006 3.876477 6.152161 6.146086 2.162246 3.405658 2.718605 3.395836 1.086811 3.432523 2.146956 6.517227 6.510065 4.573947 6.003939 7.138371 7.133867 5.990716 4.274871 2.461133 3.681426 4.252421 0.000000 5.349679 9.097031 2.650490 3.099436 5.207329 4.344034 5.152097 6.517840 2.784432 3.169499 2.169434 5.039991 3.779538 1.095975 4.807169 4.663515 7.492129 2.123121 4.931219 6.225575 7.047835 6.603226 2.986668 3.074054 2.531151 6.045180 4.097354 0.000000 6.979014 9.546939 2.625117 3.107991 6.006899 4.841016 6.320342 7.182856 2.803437 3.808677 2.167645 5.071136 3.184613 1.095941 4.366914 6.033806 8.024143 2.125702 6.138523 7.419136 7.893704 7.089775 4.071701 2.508750 3.073228 6.057354 3.038094 1.780982 0.000000 8.091610 6.038175 7.602886 7.249873 4.581443 3.400792 5.865176 4.863771 3.400043 3.876099 4.651689 2.154720 2.153636 5.392760 1.086214 6.428026 5.055869 6.757719 6.054736 6.648017 5.916152 4.442160 4.959680 4.702702 5.439194 2.419376 2.468737 5.691640 5.004510 0.000000 2.351815 5.732930 7.865968 8.069832 2.725473 3.626014 2.164454 3.230053 5.260476 4.019657 6.105827 4.653360 6.014730 6.216886 5.759185 1.095078 4.620964 7.384776 3.087704 2.469336 2.847758 3.527483 3.753069 7.137923 6.044854 4.906408 7.027236 5.355259 6.618429 6.633266 0.000000 2.346827 6.582908 6.150762 6.315608 2.743107 2.998892 2.190266 3.865591 3.883875 2.787832 4.490962 4.186537 4.859791 4.511767 4.983901 1.092839 5.140355 5.630325 2.611075 3.073478 3.945214 4.165955 2.341984 5.563304 4.421150 4.807208 5.794257 3.634799 5.013717 5.974190 1.762731 0.000000 5.753707 2.351742 10.276838 9.506440 2.725292 3.626029 3.247783 2.164076 5.764721 4.659995 6.983879 4.012371 6.015084 8.020044 5.255116 4.631160 1.095170 9.264706 3.557342 2.867195 2.469401 3.087157 4.907137 7.562943 6.838275 3.753007 7.024554 7.726263 8.409419 5.842774 4.765997 5.274300 0.000000 6.594579 2.346897 9.797865 9.065514 2.743756 2.999737 3.879209 2.191115 4.989503 4.193283 6.360411 2.779646 4.860234 7.436186 3.877989 5.143116 1.092716 8.773904 4.193304 3.959536 3.074136 2.610527 4.809568 6.792109 6.462606 2.335080 5.786562 7.310446 7.633178 4.274343 5.266296 5.474379 1.762474 0.000000 8.188166 12.580359 0.981025 2.396642 8.702974 7.782101 8.514057 10.049204 5.752930 6.499537 4.461198 8.350310 6.501164 3.259864 7.783312 7.972820 10.931980 1.947756 8.093052 9.541323 10.579417 10.143128 6.220776 4.612258 4.612444 9.386445 6.284338 3.556706 3.532571 8.480025 8.703608 6.980861 11.089458 10.650714 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4275343 0.1463786 0.1135694</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-10.03878 -9.95426 -9.95274 -9.95123 -9.95066 -9.94972 -9.91741 -9.91014 -9.90337 -9.89903 -9.89838 -9.89771 -9.89104 -9.17826 -9.17704 -7.00363 -7.00241 -6.99019 -6.98992 -6.98898 -6.98870 -1.04097 -0.95362 -0.89426 -0.80716 -0.80220 -0.78684 -0.73831 -0.70659 -0.69548 -0.68361 -0.63787 -0.62086 -0.58656 -0.58153 -0.56214 -0.54239 -0.51866 -0.49184 -0.46912 -0.45377 -0.44566 -0.44033 -0.43828 -0.42867 -0.41929 -0.41756 -0.40816 -0.39027 -0.38850 -0.37735 -0.37414 -0.36781 -0.36429 -0.36104 -0.34616 -0.33854 -0.33459 -0.32499 -0.32099 -0.30493 -0.29847 -0.28436 -0.27242 -0.26557 -0.26045 -0.25884 -0.25514 -0.23657 -0.22404 -0.17782</array>
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               </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>
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                           <atom elementType="Cl"
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                              <property dictRef="g:atomicType">
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                                 z3="-0.340974">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.12388"
                                 y3="0.085107"
                                 z3="-0.376365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.583828"
                                 y3="0.603574"
                                 z3="-0.777204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.412451"
                                 y3="1.754893"
                                 z3="0.534821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.94402"
                                 y3="2.329727"
                                 z3="0.141071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.474335"
                                 y3="0.253134"
                                 z3="0.439779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.351433"
                                 y3="2.681408"
                                 z3="0.574883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.493395"
                                 y3="-2.817741"
                                 z3="0.52431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.40802"
                                 y3="0.550782"
                                 z3="-0.602754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.883306"
                                 y3="-0.137682"
                                 z3="0.040128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.373823"
                                 y3="-1.840287"
                                 z3="-1.421888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.017794"
                                 y3="-2.256244"
                                 z3="-0.913679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.12787"
                                 y3="-1.107895"
                                 z3="0.766649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.549192"
                                 y3="0.441366"
                                 z3="1.399563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.341085"
                                 y3="-0.920636"
                                 z3="-0.751886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.0684"
                                 y3="1.417007"
                                 z3="-1.347516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.54222"
                                 y3="-0.269045"
                                 z3="-1.453515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.402542"
                                 y3="2.079025"
                                 z3="0.868221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.755803"
                                 y3="3.065844"
                                 z3="0.163101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.036198"
                                 y3="-0.576878"
                                 z3="1.0260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.538934"
                                 y3="1.107589"
                                 z3="1.140339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.548637"
                                 y3="3.695328"
                                 z3="0.941349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.19882"
                                 y3="-2.966963"
                                 z3="1.355189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.513944"
                                 y3="-2.494399"
                                 z3="0.904347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.583709"
                                 y3="-0.082741"
                                 z3="-1.484857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.948515"
                                 y3="1.50449"
                                 z3="-0.898388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.567769"
                                 y3="-0.727225"
                                 z3="0.875716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.0505999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10,17H,4-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.385663 0.000000 8.095970 11.911750 0.000000 7.939388 11.599921 2.322123 0.000000 4.151760 4.152186 7.985218 7.699201 0.000000 4.965462 4.958663 6.992235 6.684299 1.416538 0.000000 2.809673 5.007678 8.010644 7.622536 1.471952 2.520818 0.000000 5.011275 2.809031 9.278419 9.101267 1.472452 2.518152 2.512822 0.000000 6.046663 7.318037 4.943931 4.409387 3.777518 2.483071 4.338981 5.001110 0.000000 4.807724 6.325836 5.764410 5.293657 2.478077 1.428560 2.926175 3.831487 1.413410 0.000000 6.410801 8.754900 3.787805 2.901582 5.022842 3.872623 5.256155 6.359777 1.522963 2.545746 0.000000 6.333887 4.793974 7.432879 7.231402 2.477348 1.428109 3.832143 2.920003 2.838237 2.445150 4.360870 0.000000 7.201511 7.192564 5.574118 5.227963 4.279638 2.863122 5.200115 5.201822 1.417834 2.445136 2.551824 2.457321 0.000000 6.733985 9.630856 2.406872 2.480535 5.792700 4.687850 5.999709 7.087302 2.537078 3.452517 1.548179 5.113217 3.286938 0.000000 7.307425 6.035160 6.806935 6.603874 3.761624 2.461729 4.982020 4.329096 2.442325 2.805633 3.842043 1.409182 1.410699 4.533351 0.000000 1.891867 6.007668 7.543609 7.526714 2.479921 3.293023 1.540817 3.376345 4.757814 3.442865 5.479332 4.573362 5.708265 5.840870 5.616696 0.000000 6.009660 1.891817 10.263349 9.807494 2.481083 3.282441 3.375033 1.541018 5.618478 4.561384 6.994223 3.423068 5.688783 7.956569 4.730993 4.594808 0.000000 7.522762 11.062068 1.404910 1.250408 7.143906 6.103952 7.170672 8.494802 3.893593 4.782806 2.550508 6.592656 4.649330 1.515802 5.969567 6.933936 9.338952 0.000000 2.943895 5.723235 7.608257 6.943630 2.133893 2.712170 1.104340 3.370295 3.985801 2.653936 4.695857 4.093351 5.020384 5.599362 5.047584 2.181146 3.948993 6.647407 0.000000 2.977675 4.594896 9.089094 8.634994 2.111934 3.386178 1.104461 2.572131 5.358426 3.954838 6.290893 4.556807 6.151389 7.090596 5.805661 2.169535 3.147824 8.235619 1.770292 0.000000 4.601156 2.973615 9.805411 9.717365 2.112064 3.386916 2.572659 1.104365 5.828590 4.561482 7.096442 3.952569 6.158950 7.729992 5.353230 3.150041 2.169092 9.092329 3.593170 2.318291 0.000000 5.727673 2.946002 9.246856 9.277091 2.133897 2.711994 3.370766 1.104368 5.076757 4.095399 6.509881 2.653072 5.033752 7.091301 3.990432 3.951473 2.181475 8.560980 4.230692 3.593128 1.770779 0.000000 3.965177 6.787968 5.661859 5.086890 2.729428 2.196823 2.579724 4.196988 2.154111 1.095313 2.711780 3.448036 3.424290 3.551768 3.900592 2.931382 4.974064 4.676759 2.058050 3.618299 4.723618 4.649519 0.000000 7.414546 9.308715 4.071337 2.797544 5.817563 4.595105 6.133134 7.097673 2.172525 3.374506 1.105324 4.871898 2.749898 2.171131 4.121843 6.499754 7.563192 2.763422 5.508979 7.121990 7.913984 7.231241 3.641099 0.000000 5.812049 8.885860 4.070375 2.839016 5.014944 4.089190 4.945891 6.441840 2.176560 2.670963 1.104804 4.867158 3.442465 2.173953 4.603564 5.166607 7.049947 2.780092 4.219620 5.929092 7.079753 6.763877 2.400385 1.769428 0.000000 6.803302 3.957509 8.452927 8.321571 2.738742 2.201926 4.205546 2.584053 3.931503 3.450726 5.454197 1.093845 3.433813 6.168883 2.157767 4.992307 2.919116 7.660490 4.654446 4.727394 3.625402 2.068588 4.376094 5.939610 5.945970 0.000000 8.166303 8.147846 5.359160 5.010224 5.375594 3.959103 6.269846 6.270213 2.184625 3.440783 2.762711 3.448855 1.096059 3.307755 2.181238 6.730849 6.701104 4.478725 6.031324 7.229889 7.238922 6.046461 4.327892 2.592979 3.788586 4.331609 0.000000 5.942188 9.339067 2.618560 3.185563 5.385343 4.455478 5.479442 6.669502 2.800115 3.299461 2.202192 5.046671 3.688992 1.106589 4.721862 5.078422 7.703301 2.139309 5.199677 6.575214 7.188401 6.674108 3.246950 3.100031 2.546914 6.054634 3.956441 0.000000 7.502931 9.720245 2.639122 3.168566 6.119273 4.903636 6.552958 7.282915 2.782799 3.874074 2.200734 5.030096 3.037390 1.106820 4.234572 6.411867 8.154906 2.137405 6.276158 7.650165 7.989236 7.124084 4.233255 2.550797 3.101071 6.026514 2.822997 1.761603 0.000000 8.335002 6.257517 7.474810 7.354547 4.637136 3.446776 5.949309 4.952378 3.437427 3.901582 4.724902 2.162574 2.175623 5.318325 1.096001 6.594433 5.212222 6.708962 6.075266 6.705152 5.992694 4.449894 4.996575 4.848980 5.568216 2.460639 2.512442 5.577629 4.841924 0.000000 2.434336 5.715026 8.235408 8.428804 2.801285 3.771696 2.206163 3.238398 5.496215 4.208128 6.337945 4.856676 6.277456 6.587237 5.993814 1.100114 4.592237 7.738910 3.108404 2.514678 2.742945 3.666357 3.883083 7.366642 6.135555 5.073522 7.311284 5.764224 7.040593 6.876080 0.000000 2.435513 6.652176 6.490013 6.631072 2.783718 3.118476 2.208033 3.880155 4.095810 2.949728 4.692679 4.358938 5.097102 4.865299 5.188828 1.099228 5.168008 5.952420 2.564883 3.103417 3.873217 4.251668 2.439449 5.762220 4.455542 4.948162 6.051240 4.036731 5.427322 6.189934 1.807036 0.000000 5.715046 2.434470 10.578369 9.950333 2.800217 3.757318 3.234487 2.206243 5.983059 4.839248 7.235010 4.184838 6.246553 8.291508 5.458498 4.589881 1.100146 9.589211 3.660096 2.739060 2.515553 3.108824 5.049050 7.798902 7.128432 3.868811 7.267652 8.038131 8.618924 6.036727 4.698116 5.299752 0.000000 6.655886 2.435221 10.015482 9.460101 2.787663 3.106799 3.882168 2.208335 5.186382 4.344142 6.595289 2.923767 5.069358 7.645606 4.061363 5.170432 1.099137 9.032088 4.253308 3.874222 3.103075 2.563254 4.929845 7.031819 6.751536 2.416823 6.008647 7.538009 7.770189 4.443374 5.304143 5.571108 1.807407 0.000000 8.735613 12.829669 0.996014 2.394624 8.864030 7.890480 8.809880 10.189544 5.788172 6.614475 4.513862 8.364270 6.442919 3.274214 7.719108 8.335233 11.148413 1.970579 8.341868 9.870301 10.702967 10.197691 6.438795 4.667555 4.673359 9.399019 6.168485 3.537963 3.551113 8.378932 9.060872 7.298930 11.416790 10.895881 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4067434 0.1381188 0.1073306</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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 55705 LenC2= 9511 LenP2D= 29753.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 6.17D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35.</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">-1629.46263591247</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.48233528109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019699368622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.69262426455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210288983459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1628.85184439977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.840779864785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.70911676295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.857272363178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80187416405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092757401103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80337173001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001497565965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80349989621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128166195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80351340513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013508916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80363887991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125474787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80363801914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000860774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80363946924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001450098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80363962798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80363970695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80363970933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80363970946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80363970945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.80363970946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1629.80363971</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.624974281858e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.822479409867e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.076978487066e+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=359206515.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180540 IEndB=      180540 NGot=  4160749568 MDV=  3807706134</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3807706134 LenY=  3807652793</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.68842624e-01 8.93305693e-02 5.79306776e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007891463 -0.037623775 -0.013785812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037728269 0.009584222 0.012300430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006044351 -0.008627863 0.030191055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018385195 0.001093843 -0.041432701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005647201 0.004735059 0.000088598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023726811 -0.022475200 -0.001035670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009280046 -0.003405467 -0.006569277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004828725 -0.008608065 0.005708837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005001534 -0.000782001 -0.000243825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014141224 -0.001498308 -0.003055884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008303011 -0.000897075 -0.012063142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004494163 0.022170618 0.008430849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005496008 0.013781544 0.004179408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000107756 -0.000475314 -0.001473327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231016 0.003497592 0.002170208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002052120 0.022660554 0.018209488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023494368 -0.002491277 -0.017417105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026785498 0.010163134 0.009205316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007838373 0.000472519 -0.002530295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005095141 -0.001723547 0.000090212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001944186 -0.004982863 -0.000553431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000705727 0.007519408 0.003106036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001499042 -0.006166920 -0.002419699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004190543 0.003185680 -0.000144245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002298243 -0.005051565 -0.002162313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007299398 -0.002758864 0.000581296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005916478 0.003248159 -0.001066471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002797830 -0.003451511 0.006722102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000617868 0.001241746 0.007728532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002245351 0.005598502 0.001999357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004194037 0.000692285 0.002718603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003962285 0.004411359 -0.000288917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532316 -0.003992250 -0.002958314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004789132 0.003525338 0.001128601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010289804 -0.002569697 -0.005358500</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041432701</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010935387</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82272631049</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82279780451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071494021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82279687496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000929553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82295610784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159232884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82295646959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000361745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82295620489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000264693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82295671915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000514258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82295673905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82295674163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82295674179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82295674179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1629.82295674</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.623719531718e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.754732306297e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.043837855920e+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=359206515.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180540 IEndB=      180540 NGot=  4160749568 MDV=  3807706134</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3807706134 LenY=  3807652793</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-100.695741 -100.695256 -18.814819 -18.773286 -14.043441 -10.043788 -9.966802 -9.966012 -9.960839 -9.960690 -9.960487 -9.925262 -9.921405 -9.911900 -9.910026 -9.908301 -9.907947 -9.900674 -9.174339 -9.173857 -7.000017 -6.999529 -6.986563 -6.986309 -6.986087 -6.985827 -1.021139 -0.941456 -0.890421 -0.786004 -0.783448 -0.771921 -0.735711 -0.703433 -0.694698 -0.681444 -0.641430 -0.617350 -0.590126 -0.583493 -0.551330 -0.539449 -0.518309 -0.491425 -0.466244 -0.453476 -0.445109 -0.436958 -0.435817 -0.430901 -0.417306 -0.416676 -0.403384 -0.388711 -0.383289 -0.370000 -0.367720 -0.365353 -0.362260 -0.356042 -0.350824 -0.342316 -0.337579 -0.327300 -0.324910 -0.309265 -0.301059 -0.281329 -0.272177 -0.264519 -0.261284 -0.260495 -0.257493 -0.240133 -0.226183 -0.182332 -0.057074 -0.046629 -0.040146 -0.038022 -0.020241 0.034948 0.057920 0.059811 0.080251 0.086984 0.089219 0.094898 0.097139 0.108048 0.110390 0.113910 0.115100 0.128999 0.139082 0.143705 0.146697 0.150581 0.158381 0.163315 0.164200 0.173584 0.176935 0.187897 0.201922 0.204989 0.211304 0.218388 0.224796 0.230990 0.238427 0.247460 0.256833 0.266401 0.269737 0.273374 0.285922 0.292456 0.297109 0.305646 0.310845 0.321261 0.327660 0.333658 0.347153 0.361418 0.364672 0.368152 0.373414 0.381187 0.389855 0.398626 0.407189 0.409653 0.417132 0.424610 0.427991 0.435052 0.442319 0.456773 0.476102 0.479418 0.485177 0.497179 0.524042 0.535444 0.540711 0.554449 0.569303 0.597781 0.608509 0.623088 0.627130 0.631397 0.649321 0.666378 0.676663 0.679943 0.692594 0.704851 0.707202 0.719259 0.741887 0.748540 0.764021 0.773530 0.802622 0.824867 0.832028 0.862515 0.866699 0.893785 0.899676 0.908812 0.913919 0.935574 0.941359 0.952252 0.969142 0.988995 1.005464 1.025156 1.033189 1.041857 1.070694 1.084603 1.089138 1.100351 1.106533 1.138980 1.151587 1.158004 1.180725 1.215195 1.228316 1.273662 1.287731 1.361288 1.415050 1.451774 1.491655 1.537133 1.560340 1.666920 5.896498 5.897921 5.899000 5.902052 5.916506 5.917563 8.652384 8.666710 22.304007 22.392665 22.470169 22.481652 22.551653 22.567734 22.579835 22.604144 22.614056 22.655025 22.664674 22.724489 22.790390 31.538523 41.446845 41.515734 217.525985 217.542295</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT3606.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T23:34:03.000+02:00</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">0.74383 1.22404 0.97398 1.01232 1.08165 0.92848 1.80250 1.78568 1.79920 0.22779 0.22908 0.22804 0.91523 0.70135 0.87317 0.97118 0.64946 0.91207 0.74383 1.22404 0.97398 1.01233 1.08150 0.92875 1.78565 1.80182 1.79992 0.22908 0.22785 0.22799 0.70095 0.90648 0.88227 0.64659 0.96019 0.92728 1.13238 0.85936 0.95528 0.88964 1.03674 1.24133 1.16347 0.25024 0.48866 0.39775 1.13255 0.85916 0.97822 0.85382 1.24947 1.03898 1.08500 0.40061 0.38115 0.25243 1.15909 0.83119 0.80401 0.73563 0.94795 0.96013 1.18192 0.08167 0.11415 0.36976 1.17441 0.81405 0.76570 0.30721 0.87257 0.87978 0.81405 -0.10216 -0.13260 0.14142 1.17432 0.81424 0.73453 0.63261 0.96259 0.78012 0.89687 0.20003 0.05533 0.13812 1.17432 0.81424 0.73461 0.63272 0.78746 0.94855 0.90294 0.07014 0.18073 0.14060 1.17442 0.81391 0.75612 0.40704 0.89737 0.90492 0.77061 -0.17782 -0.22243 0.13753 1.17429 0.81395 0.74064 0.57889 0.89470 0.91922 0.82965 0.12792 0.23103 0.27952 1.17424 0.81418 0.72014 0.70425 0.86665 0.93795 0.87771 0.09613 0.25614 0.12284 1.17430 0.81411 0.74416 0.55121 0.92987 0.88681 0.82345 0.13500 0.07396 0.25580 1.17434 0.81408 0.74614 0.55522 0.91527 0.90525 0.80825 0.17264 0.11253 0.23426 1.17425 0.81417 0.72893 0.63492 0.84533 0.93300 0.90676 0.08709 0.22786 0.13668 1.17442 0.81408 0.75414 0.53876 0.90943 0.92137 0.77249 -0.01493 0.14938 0.22453 1.17450 0.81407 0.73708 0.77127 0.96612 0.71188 0.89838 0.27522 0.08536 0.15272 1.17449 0.81407 0.73697 0.77054 0.71853 0.95147 0.90674 0.10035 0.25405 0.15758 1.17473 0.81397 0.81254 0.23924 0.88502 0.71467 0.81018 0.12130 0.17908 0.06123 0.51267 0.23695 0.51376 0.23704 0.51373 0.23968 0.51253 0.23864 0.51788 0.24490 0.51043 0.25577 0.51255 0.25699 0.51795 0.24730 0.51583 0.24620 0.50573 0.23014 0.50573 0.22636 0.51647 0.26051 0.51079 0.22075 0.51151 0.19520 0.51077 0.22103 0.51093 0.19532 0.47299 0.14993</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.059037 -0.060495 -0.414853 -0.231387 -0.185503 0.465583 -0.388765 -0.386292 0.538326 -0.589801 -0.570230 -0.388669 -0.437982 -0.488987 -0.243646 -0.586592 -0.584782 0.188041 0.250386 0.249197 0.246592 0.248831 0.237221 0.233808 0.230462 0.234751 0.237967 0.264137 0.267916 0.223022 0.268460 0.293293 0.268193 0.293750 0.377085</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.04845371e-01 2.73478502e-01 5.57557971e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2665 0.6951 1.4172</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6008</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.7251 -128.5662 -125.8792</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5949 -8.1010 0.0276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.3349 -0.1760 2.5109 -3.5949 -8.1010 0.0276</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-344.0563 162.1871 -2.2086 -78.4832 -19.6285 48.7401 -22.2770 21.2095 12.1981 1.7809</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8871.7245 -3176.5687 -404.8882 33.1229 -358.5500 152.8369 -38.8692 11.5677 -62.1519 -1895.3713 -1620.8596 -548.4679 -41.4628 18.7110 15.6532</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">-1629.8229567</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.266E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.574E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.7359702,-0.1308589,1.8668292,-2.6727452,-6.0228835,0.0205507</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H17Cl2N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1048454 0.2734785 0.557558</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.21845153"
                        y3="-4.52921609"
                        z3="-0.23359462">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007736 -0.000033679 0.000003391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000028066 0.000010019 -0.000006621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000033293 0.000013266 -0.000028651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027947 0.000008808 0.000046206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000040049 -0.000038197 0.000019471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000059957 0.000055582 0.000023411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000032213 -0.000030706 0.000035960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000034486 0.000039567 -0.000060514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028546 0.000004735 -0.000017561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000036744 -0.000016012 -0.000001866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000873 -0.000001348 0.000051350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000025168 -0.000045434 -0.000023863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000219 -0.000009638 -0.000013271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000050175 0.000009635 0.000025757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002299 0.000023940 -0.000002396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000028772 0.000074699 -0.000014864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000070718 -0.000031347 0.000028783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000099320 -0.000034951 -0.000022093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002214 0.000002556 -0.000016615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007058 -0.000001018 -0.000008473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000238 -0.000012583 0.000014614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006560 -0.000004044 0.000000408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005568 -0.000000007 0.000000176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003726 -0.000002567 -0.000012372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001002 -0.000008744 -0.000010421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005469 0.000009995 -0.000012506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002198 0.000004938 -0.000002642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009639 0.000000905 0.000004300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004468 0.000006263 -0.000003662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000493 0.000003567 -0.000014493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000187 -0.000001509 0.000015102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001697 -0.000006988 0.000018732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002635 -0.000003447 -0.000016529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003309 0.000008201 -0.000022220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000010982 0.000005542 0.000023971</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.1215209"
                        y3="0.9857892"
                        z3="0.07078483"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.64900576"
                        y3="-0.47727581"
                        z3="1.16802513"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.3593729"
                        y3="-0.17167562"
                        z3="-1.1156072"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.25054302"
                        y3="-0.5146972"
                        z3="0.00207548"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19437651"
                        y3="0.42783091"
                        z3="0.05435851"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.05125868"
                        y3="-1.86453354"
                        z3="-0.55007454"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.59961144"
                        y3="-0.17914342"
                        z3="0.48739237"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.18485072"
                        y3="1.01828277"
                        z3="-0.34097437"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.12388027"
                        y3="0.08510675"
                        z3="-0.37636455"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58382765"
                        y3="0.60357367"
                        z3="-0.77720402"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.41245082"
                        y3="1.75489277"
                        z3="0.53482121"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.94401991"
                        y3="2.3297273"
                        z3="0.14107062"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.47433514"
                        y3="0.25313373"
                        z3="0.43977864"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.35143293"
                        y3="2.6814084"
                        z3="0.57488322"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.49339537"
                        y3="-2.81774059"
                        z3="0.52431001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.4080202"
                        y3="0.55078226"
                        z3="-0.60275449"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.88330601"
                        y3="-0.13768195"
                        z3="0.04012834"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.37382285"
                        y3="-1.84028729"
                        z3="-1.42188793"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.01779351"
                        y3="-2.2562436"
                        z3="-0.91367905"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.12787024"
                        y3="-1.10789544"
                        z3="0.76664864"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.54919174"
                        y3="0.44136569"
                        z3="1.39956278"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.34108476"
                        y3="-0.92063567"
                        z3="-0.7518856"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.06840033"
                        y3="1.41700714"
                        z3="-1.34751633"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.54221993"
                        y3="-0.26904548"
                        z3="-1.45351515"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4025416"
                        y3="2.07902482"
                        z3="0.8682215"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.75580326"
                        y3="3.06584408"
                        z3="0.16310094"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.03619781"
                        y3="-0.57687767"
                        z3="1.02600017"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.53893376"
                        y3="1.1075886"
                        z3="1.140339"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.548637"
                        y3="3.69532784"
                        z3="0.94134861"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.19881991"
                        y3="-2.96696261"
                        z3="1.35518934"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.51394449"
                        y3="-2.49439879"
                        z3="0.90434739"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.58370853"
                        y3="-0.08274081"
                        z3="-1.4848566"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.94851547"
                        y3="1.50449045"
                        z3="-0.89838793"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.56776855"
                        y3="-0.72722481"
                        z3="0.87571568"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">273.0505999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10,17H,4-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020246</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H17Cl2NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.21845"
                        y3="-4.52922"
                        z3="-0.2336"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.12152"
                        y3="0.98579"
                        z3="0.07079"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.64901"
                        y3="-0.47728"
                        z3="1.16803"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.35937"
                        y3="-0.17168"
                        z3="-1.11561"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.25054"
                        y3="-0.5147"
                        z3="0.00208"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19438"
                        y3="0.42783"
                        z3="0.05436"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.05126"
                        y3="-1.86453"
                        z3="-0.55008"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.59961"
                        y3="-0.17914"
                        z3="0.48739"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.18485"
                        y3="1.01828"
                        z3="-0.34097"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.12388"
                        y3="0.08511"
                        z3="-0.37637"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58383"
                        y3="0.60357"
                        z3="-0.7772"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.41245"
                        y3="1.75489"
                        z3="0.53482"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.94402"
                        y3="2.32973"
                        z3="0.14107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.47433"
                        y3="0.25313"
                        z3="0.43978"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.35143"
                        y3="2.68141"
                        z3="0.57488"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.4934"
                        y3="-2.81774"
                        z3="0.52431"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.40802"
                        y3="0.55078"
                        z3="-0.60275"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.88331"
                        y3="-0.13768"
                        z3="0.04013"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.37382"
                        y3="-1.84029"
                        z3="-1.42189"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.01779"
                        y3="-2.25624"
                        z3="-0.91368"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.12787"
                        y3="-1.1079"
                        z3="0.76665"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.54919"
                        y3="0.44137"
                        z3="1.39956"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.34109"
                        y3="-0.92064"
                        z3="-0.75189"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.0684"
                        y3="1.41701"
                        z3="-1.34752"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.54222"
                        y3="-0.26905"
                        z3="-1.45352"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.40254"
                        y3="2.07903"
                        z3="0.86822"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.7558"
                        y3="3.06584"
                        z3="0.1631"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0362"
                        y3="-0.57688"
                        z3="1.0260"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.53893"
                        y3="1.10759"
                        z3="1.14034"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.54864"
                        y3="3.69533"
                        z3="0.94135"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.19882"
                        y3="-2.96696"
                        z3="1.35519"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.51394"
                        y3="-2.4944"
                        z3="0.90435"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.58371"
                        y3="-0.08274"
                        z3="-1.48486"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.94852"
                        y3="1.50449"
                        z3="-0.89839"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.56777"
                        y3="-0.72723"
                        z3="0.87572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 Cl 2 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">273.0505999999998</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/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10,17H,4-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/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-15084.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=000020246-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000020246</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000108 0.000036 0.043040 0.010817</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">-2.264081e-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">1457.3519617447</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.218452"
                                 y3="-4.529216"
                                 z3="-0.233595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.121521"
                                 y3="0.985789"
                                 z3="0.070785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.649006"
                                 y3="-0.477276"
                                 z3="1.168025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.359373"
                                 y3="-0.171676"
                                 z3="-1.115607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.250543"
                                 y3="-0.514697"
                                 z3="0.002075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.194377"
                                 y3="0.427831"
                                 z3="0.054359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.051259"
                                 y3="-1.864534"
                                 z3="-0.550075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.599611"
                                 y3="-0.179143"
                                 z3="0.487392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.184851"
                                 y3="1.018283"
                                 z3="-0.340974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.12388"
                                 y3="0.085107"
                                 z3="-0.376365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.583828"
                                 y3="0.603574"
                                 z3="-0.777204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.412451"
                                 y3="1.754893"
                                 z3="0.534821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.94402"
                                 y3="2.329727"
                                 z3="0.141071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.474335"
                                 y3="0.253134"
                                 z3="0.439779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.351433"
                                 y3="2.681408"
                                 z3="0.574883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.493395"
                                 y3="-2.817741"
                                 z3="0.52431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.40802"
                                 y3="0.550782"
                                 z3="-0.602754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.883306"
                                 y3="-0.137682"
                                 z3="0.040128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.373823"
                                 y3="-1.840287"
                                 z3="-1.421888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.017794"
                                 y3="-2.256244"
                                 z3="-0.913679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.12787"
                                 y3="-1.107895"
                                 z3="0.766649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.549192"
                                 y3="0.441366"
                                 z3="1.399563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.341085"
                                 y3="-0.920636"
                                 z3="-0.751886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.0684"
                                 y3="1.417007"
                                 z3="-1.347516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.54222"
                                 y3="-0.269045"
                                 z3="-1.453515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.402542"
                                 y3="2.079025"
                                 z3="0.868221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.755803"
                                 y3="3.065844"
                                 z3="0.163101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.036198"
                                 y3="-0.576878"
                                 z3="1.0260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.538934"
                                 y3="1.107589"
                                 z3="1.140339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.548637"
                                 y3="3.695328"
                                 z3="0.941349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.19882"
                                 y3="-2.966963"
                                 z3="1.355189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.513944"
                                 y3="-2.494399"
                                 z3="0.904347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.583709"
                                 y3="-0.082741"
                                 z3="-1.484857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.948515"
                                 y3="1.50449"
                                 z3="-0.898388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.567769"
                                 y3="-0.727225"
                                 z3="0.875716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.0505999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10,17H,4-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.385663 0.000000 8.095970 11.911751 0.000000 7.939388 11.599921 2.322123 0.000000 4.151760 4.152186 7.985218 7.699201 0.000000 4.965462 4.958663 6.992236 6.684300 1.416538 0.000000 2.809672 5.007678 8.010645 7.622536 1.471952 2.520818 0.000000 5.011275 2.809032 9.278419 9.101267 1.472452 2.518151 2.512822 0.000000 6.046664 7.318038 4.943931 4.409387 3.777518 2.483072 4.338982 5.001109 0.000000 4.807725 6.325836 5.764411 5.293657 2.478077 1.428560 2.926176 3.831487 1.413411 0.000000 6.410802 8.754900 3.787805 2.901582 5.022843 3.872624 5.256156 6.359777 1.522963 2.545746 0.000000 6.333887 4.793974 7.432880 7.231402 2.477348 1.428108 3.832144 2.920002 2.838237 2.445150 4.360870 0.000000 7.201511 7.192564 5.574118 5.227963 4.279638 2.863122 5.200116 5.201822 1.417834 2.445136 2.551824 2.457321 0.000000 6.733985 9.630856 2.406872 2.480536 5.792700 4.687850 5.999710 7.087301 2.537078 3.452517 1.548179 5.113217 3.286938 0.000000 7.307425 6.035160 6.806935 6.603874 3.761624 2.461729 4.982020 4.329095 2.442324 2.805633 3.842042 1.409182 1.410699 4.533351 0.000000 1.891867 6.007668 7.543609 7.526714 2.479922 3.293023 1.540818 3.376345 4.757814 3.442865 5.479332 4.573362 5.708265 5.840870 5.616696 0.000000 6.009659 1.891817 10.263349 9.807494 2.481083 3.282441 3.375033 1.541017 5.618478 4.561384 6.994223 3.423068 5.688783 7.956569 4.730993 4.594808 0.000000 7.522762 11.062068 1.404910 1.250407 7.143906 6.103953 7.170673 8.494801 3.893593 4.782806 2.550508 6.592656 4.649330 1.515803 5.969566 6.933936 9.338952 0.000000 2.943895 5.723235 7.608257 6.943630 2.133893 2.712170 1.104339 3.370294 3.985801 2.653936 4.695857 4.093351 5.020384 5.599362 5.047584 2.181147 3.948993 6.647407 0.000000 2.977675 4.594896 9.089095 8.634994 2.111934 3.386179 1.104461 2.572131 5.358427 3.954838 6.290894 4.556808 6.151390 7.090597 5.805661 2.169535 3.147824 8.235620 1.770293 0.000000 4.601156 2.973615 9.805411 9.717365 2.112064 3.386915 2.572660 1.104365 5.828590 4.561481 7.096443 3.952569 6.158950 7.729991 5.353230 3.150041 2.169092 9.092329 3.593170 2.318292 0.000000 5.727673 2.946001 9.246857 9.277092 2.133897 2.711994 3.370766 1.104368 5.076757 4.095400 6.509882 2.653073 5.033752 7.091301 3.990432 3.951474 2.181474 8.560980 4.230692 3.593128 1.770779 0.000000 3.965177 6.787969 5.661859 5.086890 2.729428 2.196824 2.579725 4.196988 2.154112 1.095314 2.711780 3.448037 3.424290 3.551768 3.900592 2.931382 4.974064 4.676759 2.058050 3.618300 4.723619 4.649520 0.000000 7.414546 9.308715 4.071337 2.797544 5.817562 4.595105 6.133134 7.097672 2.172525 3.374506 1.105323 4.871897 2.749898 2.171130 4.121842 6.499754 7.563192 2.763421 5.508978 7.121990 7.913983 7.231241 3.641098 0.000000 5.812049 8.885860 4.070375 2.839016 5.014944 4.089190 4.945891 6.441839 2.176560 2.670963 1.104804 4.867158 3.442465 2.173953 4.603564 5.166607 7.049947 2.780092 4.219620 5.929093 7.079753 6.763877 2.400385 1.769427 0.000000 6.803302 3.957509 8.452927 8.321572 2.738742 2.201925 4.205546 2.584053 3.931503 3.450726 5.454197 1.093845 3.433814 6.168884 2.157768 4.992308 2.919116 7.660490 4.654446 4.727395 3.625401 2.068588 4.376094 5.939610 5.945970 0.000000 8.166303 8.147845 5.359160 5.010224 5.375594 3.959103 6.269846 6.270212 2.184624 3.440783 2.762711 3.448855 1.096059 3.307755 2.181238 6.730849 6.701103 4.478725 6.031324 7.229890 7.238921 6.046461 4.327892 2.592979 3.788586 4.331609 0.000000 5.942188 9.339067 2.618560 3.185563 5.385343 4.455479 5.479442 6.669502 2.800115 3.299462 2.202192 5.046671 3.688992 1.106589 4.721862 5.078422 7.703300 2.139309 5.199677 6.575214 7.188401 6.674109 3.246950 3.100031 2.546914 6.054635 3.956442 0.000000 7.502932 9.720245 2.639122 3.168566 6.119273 4.903637 6.552959 7.282915 2.782799 3.874075 2.200734 5.030096 3.037390 1.106820 4.234572 6.411867 8.154906 2.137405 6.276158 7.650166 7.989236 7.124085 4.233255 2.550797 3.101071 6.026514 2.822997 1.761603 0.000000 8.335003 6.257517 7.474810 7.354548 4.637136 3.446776 5.949310 4.952378 3.437427 3.901582 4.724903 2.162574 2.175623 5.318325 1.096002 6.594434 5.212222 6.708962 6.075266 6.705153 5.992694 4.449894 4.996576 4.848980 5.568216 2.460640 2.512442 5.577630 4.841924 0.000000 2.434336 5.715026 8.235408 8.428804 2.801286 3.771696 2.206163 3.238399 5.496215 4.208129 6.337946 4.856676 6.277456 6.587237 5.993814 1.100114 4.592236 7.738910 3.108404 2.514677 2.742945 3.666358 3.883083 7.366642 6.135555 5.073523 7.311284 5.764225 7.040593 6.876081 0.000000 2.435513 6.652177 6.490013 6.631071 2.783719 3.118477 2.208033 3.880155 4.095811 2.949728 4.692680 4.358939 5.097101 4.865299 5.188828 1.099228 5.168008 5.952419 2.564883 3.103418 3.873218 4.251669 2.439449 5.762219 4.455542 4.948163 6.051239 4.036731 5.427323 6.189935 1.807037 0.000000 5.715046 2.434470 10.578369 9.950333 2.800217 3.757318 3.234487 2.206243 5.983060 4.839248 7.235011 4.184839 6.246554 8.291508 5.458499 4.589882 1.100147 9.589211 3.660096 2.739060 2.515553 3.108825 5.049050 7.798902 7.128433 3.868811 7.267652 8.038131 8.618925 6.036728 4.698116 5.299753 0.000000 6.655885 2.435221 10.015481 9.460100 2.787662 3.106799 3.882168 2.208334 5.186382 4.344141 6.595289 2.923766 5.069358 7.645606 4.061362 5.170432 1.099138 9.032087 4.253307 3.874222 3.103075 2.563254 4.929845 7.031818 6.751536 2.416822 6.008646 7.538009 7.770189 4.443374 5.304143 5.571108 1.807407 0.000000 8.735614 12.829669 0.996014 2.394624 8.864031 7.890481 8.809881 10.189544 5.788172 6.614476 4.513863 8.364271 6.442919 3.274214 7.719108 8.335233 11.148413 1.970580 8.341869 9.870301 10.702967 10.197692 6.438796 4.667556 4.673360 9.399020 6.168485 3.537963 3.551114 8.378933 9.060872 7.298930 11.416791 10.895881 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H17Cl2NO2</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="0.825644"
                                 y3="4.259919"
                                 z3="0.027046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.676712"
                                 y3="-1.308911"
                                 z3="-0.030322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.083618"
                                 y3="0.210472"
                                 z3="-1.159884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.788852"
                                 y3="0.010772"
                                 z3="1.13478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.819956"
                                 y3="0.229268"
                                 z3="-0.021078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.754993"
                                 y3="-0.704764"
                                 z3="-0.02538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.635015"
                                 y3="1.605565"
                                 z3="0.467028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.164182"
                                 y3="-0.141511"
                                 z3="-0.494037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.628171"
                                 y3="-1.253543"
                                 z3="0.404757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.558549"
                                 y3="-0.329698"
                                 z3="0.392614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.021748"
                                 y3="-0.805561"
                                 z3="0.825082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.959181"
                                 y3="-2.05509"
                                 z3="-0.443016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.401089"
                                 y3="-2.588557"
                                 z3="-0.01527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.91323"
                                 y3="-0.504894"
                                 z3="-0.404436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.110443"
                                 y3="-2.972503"
                                 z3="-0.435854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.082198"
                                 y3="2.511945"
                                 z3="-0.649658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.96964"
                                 y3="-0.826465"
                                 z3="0.627038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.317147"
                                 y3="-0.082418"
                                 z3="-0.019485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.960427"
                                 y3="1.629006"
                                 z3="1.341068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.606372"
                                 y3="2.005018"
                                 z3="0.808698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.699981"
                                 y3="0.76798"
                                 z3="-0.81864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.104882"
                                 y3="-0.804064"
                                 z3="-1.375591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.765188"
                                 y3="0.694702"
                                 z3="0.720667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.511788"
                                 y3="-1.58648"
                                 z3="1.434809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.969762"
                                 y3="0.097709"
                                 z3="1.459111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.945083"
                                 y3="-2.403904"
                                 z3="-0.763679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.219677"
                                 y3="-3.31727"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.469526"
                                 y3="0.292264"
                                 z3="-1.030699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.988123"
                                 y3="-1.390956"
                                 z3="-1.063478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.076153"
                                 y3="-4.004454"
                                 z3="-0.754413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.786066"
                                 y3="2.615012"
                                 z3="-1.488824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.098498"
                                 y3="2.180123"
                                 z3="-1.010947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.154219"
                                 y3="-0.15351"
                                 z3="1.47756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.502419"
                                 y3="-1.76075"
                                 z3="0.968975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.99902"
                                 y3="0.482575"
                                 z3="-0.876964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.0505999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10,17H,4-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35ClClOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4067434 0.1381188 0.1073306</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= 11325 NPrTT= 55705 LenC2= 9511 LenP2D= 29753.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 6.17D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35.</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">-1629.49942159366</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.49112416855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008297425113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.70099508196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209870913412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.39746793052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.303527151445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.79267743956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.395209509048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82044728563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027769846070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82264323894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002195953305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82277246861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129229668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82277862708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006158476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82298854770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209920621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82298890317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82298890404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82298911269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82298912419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82298912695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82298912708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82298912707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1629.82298912711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1629.82298913</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.623719381089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.754732124240e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.043837792279e+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=359206895.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180920 IEndB=      180920 NGot=  4160749568 MDV=  3807705754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3807705754 LenY=  3807652413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 4160748984 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=359036405.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.48D+02 9.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 7.70D+01 3.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.53D-01 5.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.37D-04 1.48D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.90D-08 1.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.38D-12 1.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 7.99D-16 2.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 499 with 108 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 179.19 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">236.376 -0.809 186.415 -11.569 12.004 114.793</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">363.261 5.425 329.222 -38.927 38.228 214.011</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">PT1824.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T23:38:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-100.69574 -100.69526 -18.81482 -18.77329 -14.04344 -10.04379 -9.96680 -9.96601 -9.96084 -9.96069 -9.96049 -9.92526 -9.92141 -9.91190 -9.91003 -9.90831 -9.90795 -9.90067 -9.17434 -9.17386 -7.00002 -6.99953 -6.98656 -6.98631 -6.98609 -6.98583 -1.02114 -0.94146 -0.89042 -0.78601 -0.78345 -0.77192 -0.73571 -0.70343 -0.69470 -0.68144 -0.64143 -0.61735 -0.59013 -0.58349 -0.55133 -0.53945 -0.51831 -0.49143 -0.46625 -0.45348 -0.44511 -0.43696 -0.43582 -0.43090 -0.41731 -0.41668 -0.40338 -0.38871 -0.38329 -0.37000 -0.36772 -0.36535 -0.36226 -0.35604 -0.35082 -0.34232 -0.33758 -0.32730 -0.32491 -0.30927 -0.30106 -0.28133 -0.27218 -0.26452 -0.26128 -0.26050 -0.25749 -0.24013 -0.22619 -0.18233</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.05708 -0.04663 -0.04015 -0.03803 -0.02024 0.03495 0.05792 0.05981 0.08025 0.08698 0.08922 0.09490 0.09714 0.10805 0.11039 0.11391 0.11510 0.12901 0.13908 0.14370 0.14670 0.15058 0.15838 0.16331 0.16420 0.17359 0.17694 0.18789 0.20192 0.20499 0.21131 0.21839 0.22480 0.23098 0.23843 0.24746 0.25684 0.26640 0.26973 0.27336 0.28592 0.29245 0.29710 0.30565 0.31084 0.32126 0.32766 0.33365 0.34715 0.36142 0.36466 0.36815 0.37342 0.38118 0.38986 0.39861 0.40717 0.40964 0.41712 0.42461 0.42799 0.43506 0.44233 0.45678 0.47610 0.47942 0.48519 0.49718 0.52404 0.53544 0.54073 0.55445 0.56930 0.59778 0.60851 0.62310 0.62713 0.63140 0.64932 0.66638 0.67666 0.67995 0.69259 0.70486 0.70722 0.71925 0.74188 0.74854 0.76403 0.77352 0.80262 0.82487 0.83203 0.86252 0.86670 0.89378 0.89968 0.90882 0.91392 0.93558 0.94136 0.95225 0.96915 0.98900 1.00546 1.02515 1.03319 1.04186 1.07069 1.08461 1.08913 1.10035 1.10654 1.13899 1.15159 1.15800 1.18072 1.21520 1.22831 1.27367 1.28774 1.36130 1.41505 1.45177 1.49167 1.53716 1.56034 1.66692 5.89649 5.89792 5.89901 5.90205 5.91651 5.91756 8.65239 8.66671 22.30400 22.39266 22.47017 22.48165 22.55165 22.56773 22.57983 22.60414 22.61405 22.65502 22.66467 22.72449 22.79039 31.53852 41.44684 41.51573 217.52599 217.54230</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.059034 -0.060488 -0.414853 -0.231380 -0.185556 0.465663 -0.388814 -0.386396 0.538245 -0.589690 -0.570290 -0.388763 -0.437920 -0.488977 -0.243625 -0.586605 -0.584740 0.188029 0.250386 0.249208 0.246617 0.248864 0.237190 0.233834 0.230477 0.234782 0.237960 0.264148 0.267918 0.223014 0.268469 0.293302 0.268190 0.293749 0.377087</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.059034 -0.060488 -0.037766 -0.231380 -0.185556 0.465663 0.110780 0.109085 0.538245 -0.352500 -0.105979 -0.153982 -0.199960 0.043090 -0.020611 -0.024834 -0.022801 0.188029</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.09294601e-01 -2.98616671e-01 -5.43531724e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.36375884e+02 -8.09185657e-01 1.86415225e+02 -1.15687389e+01 1.20036166e+01 1.14792704e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.4263 -0.0012 -0.0008 -0.0001 1.9471 10.1685 14.7060 17.5128 23.9273</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">13.9068 17.4625 23.8946 34.1884 46.4065 53.7345 73.5911 84.9624 108.2750 129.5786 173.4727 188.5406 204.0966 218.3204 226.2499 244.5619 260.1608 338.4113 384.4365 398.8749 417.6203 467.1768 504.7784 526.8989 535.1868 554.4611 591.7404 629.5081 639.3359 666.7506 691.1223 705.2654 721.3458 778.4559 781.5259 784.9752 789.2755 851.9019 870.0056 873.4947 901.2584 964.2633 968.6505 984.4189 997.8829 1011.9013 1023.1039 1035.3130 1037.3531 1051.1985 1078.9890 1102.2308 1122.6957 1152.8261 1169.2117 1194.1828 1222.1892 1223.6642 1239.9104 1255.9867 1258.8947 1270.7340 1280.5318 1293.6801 1303.3322 1326.6250 1352.2879 1353.7727 1367.7418 1379.0420 1386.3690 1438.9860 1453.0636 1457.2690 1460.6552 1475.3513 1481.8987 1492.7061 1504.5021 1588.5355 1618.0810 1666.7695 3000.4812 3011.2653 3012.6973 3017.9357 3045.5459 3063.5785 3063.8501 3068.8940 3074.0006 3074.4241 3123.3076 3137.9703 3143.2247 3148.1950 3149.1152 3164.7844 3510.9970</array>
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</module>
