<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198962</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.24842"
                        y3="-1.79757"
                        z3="1.83421"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.85352"
                        y3="-2.56499"
                        z3="-0.39639"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.71929"
                        y3="3.31754"
                        z3="0.92283"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.32235"
                        y3="-1.79972"
                        z3="-1.45611"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.17614"
                        y3="0.31909"
                        z3="-0.63101"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.01151"
                        y3="0.60929"
                        z3="-1.52118"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.45465"
                        y3="1.31274"
                        z3="0.42784"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.30049"
                        y3="0.36838"
                        z3="-0.81805"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61092"
                        y3="2.23647"
                        z3="-0.00538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.71748"
                        y3="-0.96688"
                        z3="-0.66402"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.09714"
                        y3="1.44253"
                        z3="-0.40357"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.72941"
                        y3="-0.9474"
                        z3="-0.58011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.74499"
                        y3="-0.10659"
                        z3="0.48128"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.31416"
                        y3="1.2067"
                        z3="0.24154"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.94164"
                        y3="-1.18328"
                        z3="0.06512"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.89691"
                        y3="-1.25674"
                        z3="0.28036"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.04501"
                        y3="-0.37151"
                        z3="1.1677"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.08697"
                        y3="-0.04701"
                        z3="-2.42674"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.10093"
                        y3="1.65772"
                        z3="-1.8828"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.67045"
                        y3="0.82817"
                        z3="1.40386"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.54368"
                        y3="1.93245"
                        z3="0.62034"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.39539"
                        y3="2.74997"
                        z3="-0.96348"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.57379"
                        y3="1.7051"
                        z3="-0.08753"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.77754"
                        y3="2.46736"
                        z3="-0.58572"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.10459"
                        y3="-1.78571"
                        z3="-0.90313"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.9279"
                        y3="2.04798"
                        z3="0.55669"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.26802"
                        y3="-2.20596"
                        z3="0.24617"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.5642"
                        y3="-0.37726"
                        z3="0.44748"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.90656"
                        y3="-0.99832"
                        z3="2.06043"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.55007"
                        y3="0.54637"
                        z3="1.49468"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.74217"
                        y3="-0.90349"
                        z3="0.50357"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.05117"
                        y3="3.00438"
                        z3="1.78842"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 15 Cl 2 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.0398999999998</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/C12H15Cl2NO2/c1-9-2-4-10(5-3-9)8-15(6-7-16)12(17)11(13)14/h2-5,11,16H,6-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,7,9,6,13,8,16,10,1,2,5,3,4/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s5;s8;s8;;s11s13;s12s13;s1s2s10;s13;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;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-25697.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=000198962.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000198962</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 35 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">3 3 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">16 16 9 32 10 6 7 10 8 18 19 9 20 21 11 12 22 23 16 14 24 15 25 14 15 17 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7685 1.7563 1.429 0.9785 1.2154 1.4943 1.4785 1.3957 1.5079 1.1209 1.1126 1.542 1.1108 1.1185 1.4001 1.4042 1.1082 1.1028 1.5385 1.3975 1.0889 1.3934 1.0943 1.4028 1.4064 1.4938 1.088 1.0887 1.1166 1.0996 1.0975 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 11 3 3 3 7 7 22 4 4 5 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 1 1 1 2 2 10 13 13 13 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">32 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 11 12 12 7 22 23 22 23 23 5 16 16 14 24 24 15 25 25 15 17 17 13 26 26 13 27 27 2 10 28 10 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">110.99 116.2894 117.8497 124.2708 111.6737 108.3655 108.2985 109.9831 111.8406 106.4828 110.0369 111.8796 110.011 111.2524 109.097 104.4007 120.7001 119.6354 119.6642 109.1208 103.0488 110.285 112.0009 112.7663 109.1876 121.3795 121.3444 117.1573 120.1799 120.3686 119.4506 120.1878 119.5638 120.2484 119.3889 120.7875 119.8234 120.2882 119.6358 120.076 120.2909 119.7931 119.9159 108.0888 108.4122 109.1795 108.7458 108.5952 113.68 111.3833 112.8971 111.0938 107.0258 107.115 107.0176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">32 32 32 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 18 18 19 19 5 5 5 20 20 20 21 21 21 6 6 12 12 6 6 11 11 4 4 4 5 5 5 8 8 24 24 8 8 25 25 15 15 17 17 14 14 17 17 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">7 22 23 8 18 19 8 18 19 9 20 21 9 20 21 4 16 4 16 11 12 11 12 11 12 3 22 23 3 22 23 3 22 23 14 24 14 24 15 25 15 25 1 2 28 1 2 28 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 29 30 31 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">69.8937 -170.9394 -54.494 -74.2439 164.4632 49.334 92.0068 -29.2861 -144.4153 -100.1861 135.6032 20.0418 94.5457 -29.665 -145.2264 5.17 -178.7418 170.2269 -13.6849 106.5452 -73.6434 -133.1047 46.7067 -15.006 164.8053 170.5723 57.131 -66.5103 -64.8549 -178.2962 58.0625 49.7934 -63.6479 172.7108 179.6969 0.0541 -0.1144 -179.7573 -179.8106 0.2981 0.0027 -179.8885 -95.6338 21.6597 142.7599 88.2765 -154.43 -33.3298 0.149 -179.7813 179.7951 -0.1352 0.0749 179.9905 179.9653 -0.119 -0.0711 179.8589 -179.8893 0.0407 -0.0408 -179.9563 179.7792 -0.1363 -123.9847 -3.539 116.6887 56.1978 176.6435 -63.1287</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">167</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 48605 LenC2= 8665 LenP2D= 27427.</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= 216 RedAO= T EigKep= 7.26D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 10 out of a maximum of 167</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="90">0.00129 0.00234 0.00373 0.00471 0.00736 0.00847 0.00945 0.01294 0.01468 0.01572 0.02027 0.02062 0.02079 0.02095 0.02099 0.02103 0.02125 0.02266 0.03899 0.04088 0.04800 0.05082 0.05398 0.05750 0.06250 0.07170 0.07207 0.07254 0.09414 0.09878 0.10435 0.11824 0.13011 0.13136 0.13772 0.14115 0.15842 0.15997 0.16000 0.16000 0.16002 0.16009 0.16022 0.16668 0.20874 0.21903 0.22008 0.22475 0.22851 0.22973 0.23882 0.24171 0.24641 0.24857 0.25030 0.25094 0.25152 0.26034 0.28380 0.28895 0.30230 0.31543 0.31817 0.31857 0.32198 0.32344 0.32493 0.32725 0.32879 0.33190 0.33462 0.33700 0.33844 0.34137 0.34332 0.34711 0.34958 0.35018 0.35471 0.41226 0.41490 0.41600 0.41911 0.45055 0.45618 0.45657 0.47360 0.47978 0.51561 0.92884</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.80764893D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00233592 0.00000240 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000152 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="157">3.57205 3.47462 2.76921 1.87145 2.38885 2.82363 2.79437 2.62326 2.87836 2.08495 2.09025 2.92983 2.08902 2.08737 2.67284 2.68318 2.08293 2.10084 2.92214 2.67382 2.07457 2.66151 2.07181 2.67631 2.68745 2.87030 2.07229 2.07327 2.07120 2.09001 2.08530 2.09099 1.91709 2.03281 2.05486 2.19415 1.96490 1.85287 1.88770 1.93725 1.92431 1.89389 1.96653 1.93295 1.88295 1.93437 1.89095 1.85114 2.11339 2.09908 2.07072 1.94123 1.82666 1.94799 1.92374 1.93588 1.88452 2.15357 2.11818 2.01140 2.10685 2.08937 2.08694 2.10233 2.08459 2.09623 2.05952 2.11789 2.10577 2.11093 2.08795 2.08430 2.11602 2.08584 2.08132 1.92945 1.89493 1.83406 1.94079 1.85596 2.00568 1.94294 1.94723 1.94092 1.88191 1.86751 1.87984 1.20028 -3.00587 -0.97195 -1.24655 2.91366 0.88400 1.84202 -0.28095 -2.31062 -1.58442 2.52095 0.50215 1.61497 -0.56283 -2.58163 0.00826 -3.12473 3.09139 -0.04160 2.02258 -1.11882 -2.18631 0.95548 -0.08714 3.05465 2.97536 0.95741 -1.12878 -1.13080 3.13444 1.04825 0.89342 -1.12452 3.07247 3.13924 0.00465 -0.00254 -3.13713 -3.14119 -0.00792 0.00058 3.13386 -1.64330 0.48314 2.59246 1.48988 -2.66687 -0.55754 0.00303 -3.13946 3.13763 -0.00486 0.00093 3.13867 -3.13229 0.00545 -0.00147 3.14102 -3.13791 0.00458 -0.00049 -3.13824 3.13598 -0.00177 -2.16635 -0.06311 2.03611 0.98053 3.08378 -1.10019</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">-0.00016 0.00016 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00006 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 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 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="157">0.00003 0.00032 0.00004 0.00010 0.00013 -0.00004 0.00002 -0.00007 0.00009 -0.00006 0.00002 0.00007 0.00000 -0.00006 0.00003 0.00002 -0.00002 0.00005 0.00025 -0.00004 0.00004 -0.00001 -0.00003 0.00003 0.00001 0.00006 0.00004 0.00005 -0.00010 0.00001 0.00001 0.00001 -0.00031 0.00008 -0.00019 0.00012 0.00007 0.00010 0.00004 -0.00006 -0.00024 0.00011 0.00002 -0.00003 -0.00020 0.00014 -0.00005 0.00011 -0.00008 0.00012 -0.00004 -0.00002 0.00005 0.00004 -0.00009 0.00019 -0.00019 0.00007 -0.00002 -0.00005 0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00005 -0.00008 0.00002 0.00006 0.00004 -0.00003 -0.00001 0.00007 -0.00005 -0.00002 0.00004 0.00001 -0.00012 -0.00031 0.00010 0.00028 -0.00005 -0.00014 -0.00006 0.00013 0.00003 0.00011 -0.00026 -0.00034 -0.00052 -0.00078 -0.00081 -0.00101 -0.00050 -0.00053 -0.00073 -0.00056 -0.00074 -0.00074 -0.00086 -0.00104 -0.00104 -0.00013 -0.00010 0.00018 0.00021 0.00158 0.00138 0.00170 0.00151 0.00165 0.00145 0.00013 0.00013 0.00031 0.00022 0.00023 0.00040 0.00040 0.00040 0.00058 -0.00015 -0.00004 0.00004 0.00015 0.00018 0.00021 -0.00001 0.00002 0.00020 0.00006 0.00017 0.00017 0.00004 0.00014 -0.00005 -0.00003 -0.00016 -0.00014 -0.00001 0.00000 -0.00004 -0.00004 0.00003 0.00001 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00022 -0.00018 -0.00018 -0.00020 -0.00016 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">-0.00067 0.00030 0.00004 0.00001 -0.00012 -0.00010 0.00002 -0.00002 0.00006 0.00003 -0.00003 -0.00019 0.00002 0.00004 0.00002 -0.00001 0.00005 -0.00003 0.00012 -0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00017 -0.00004 0.00014 -0.00013 0.00002 0.00018 -0.00016 0.00004 -0.00013 0.00006 -0.00001 0.00000 0.00009 0.00002 -0.00010 -0.00001 -0.00018 0.00016 0.00002 -0.00012 0.00023 -0.00005 -0.00005 0.00000 0.00002 0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00012 0.00011 0.00032 -0.00015 -0.00029 -0.00007 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00063 -0.00062 -0.00049 0.00040 0.00021 0.00013 -0.00018 -0.00036 -0.00044 -0.00122 -0.00124 -0.00128 -0.00060 -0.00062 -0.00066 -0.00020 0.00000 -0.00083 -0.00063 0.00135 0.00137 0.00162 0.00163 0.00164 0.00165 -0.00020 -0.00038 -0.00037 -0.00019 -0.00037 -0.00035 -0.00025 -0.00043 -0.00041 -0.00013 -0.00028 -0.00014 -0.00029 0.00016 -0.00002 0.00017 -0.00001 0.00147 0.00159 0.00104 0.00128 0.00140 0.00084 0.00004 -0.00010 0.00019 0.00005 -0.00011 -0.00013 0.00007 0.00005 0.00003 0.00016 0.00000 0.00014 0.00001 0.00003 0.00003 0.00006 -0.00062 -0.00059 -0.00061 -0.00064 -0.00061 -0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">-0.00065 0.00062 0.00009 0.00011 0.00002 -0.00014 0.00005 -0.00009 0.00015 -0.00003 -0.00001 -0.00012 0.00002 -0.00002 0.00005 0.00001 0.00003 0.00001 0.00037 -0.00006 0.00002 -0.00001 -0.00004 0.00005 -0.00002 0.00007 0.00004 0.00004 -0.00007 -0.00001 -0.00001 0.00000 -0.00015 0.00004 -0.00004 -0.00002 0.00008 0.00028 -0.00012 -0.00002 -0.00037 0.00017 0.00002 -0.00002 -0.00011 0.00016 -0.00015 0.00010 -0.00026 0.00028 -0.00002 -0.00014 0.00028 -0.00002 -0.00014 0.00018 -0.00017 0.00011 -0.00003 -0.00008 0.00001 0.00003 -0.00005 -0.00004 -0.00004 0.00008 -0.00009 0.00000 0.00009 0.00004 -0.00004 0.00000 0.00010 -0.00010 0.00000 0.00016 0.00012 0.00021 -0.00046 -0.00019 0.00020 -0.00004 -0.00014 -0.00009 0.00015 0.00004 0.00010 -0.00089 -0.00096 -0.00101 -0.00039 -0.00060 -0.00088 -0.00068 -0.00089 -0.00117 -0.00178 -0.00198 -0.00203 -0.00146 -0.00166 -0.00170 -0.00033 -0.00010 -0.00065 -0.00042 0.00293 0.00275 0.00332 0.00314 0.00328 0.00310 -0.00007 -0.00025 -0.00006 0.00003 -0.00014 0.00004 0.00015 -0.00002 0.00016 -0.00028 -0.00032 -0.00010 -0.00013 0.00034 0.00019 0.00016 0.00001 0.00167 0.00166 0.00120 0.00145 0.00144 0.00098 -0.00001 -0.00013 0.00003 -0.00009 -0.00011 -0.00014 0.00003 0.00001 0.00006 0.00018 0.00005 0.00017 0.00000 0.00003 0.00001 0.00003 -0.00084 -0.00077 -0.00080 -0.00084 -0.00078 -0.00080</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">3.57141 3.47524 2.76930 1.87156 2.38887 2.82349 2.79442 2.62317 2.87851 2.08492 2.09023 2.92971 2.08904 2.08735 2.67289 2.68319 2.08296 2.10085 2.92251 2.67376 2.07460 2.66150 2.07177 2.67636 2.68743 2.87037 2.07232 2.07330 2.07113 2.09000 2.08529 2.09099 1.91694 2.03285 2.05481 2.19413 1.96498 1.85314 1.88759 1.93723 1.92394 1.89406 1.96655 1.93293 1.88284 1.93453 1.89081 1.85124 2.11313 2.09936 2.07070 1.94110 1.82694 1.94797 1.92361 1.93607 1.88435 2.15368 2.11815 2.01132 2.10686 2.08940 2.08690 2.10229 2.08455 2.09631 2.05943 2.11789 2.10585 2.11097 2.08792 2.08430 2.11612 2.08574 2.08132 1.92961 1.89505 1.83427 1.94033 1.85577 2.00588 1.94289 1.94709 1.94082 1.88206 1.86755 1.87994 1.19939 -3.00683 -0.97297 -1.24694 2.91307 0.88312 1.84134 -0.28184 -2.31179 -1.58620 2.51897 0.50013 1.61352 -0.56450 -2.58334 0.00794 -3.12483 3.09074 -0.04202 2.02551 -1.11608 -2.18298 0.95862 -0.08385 3.05775 2.97528 0.95716 -1.12884 -1.13077 3.13430 1.04829 0.89358 -1.12455 3.07264 3.13896 0.00433 -0.00264 -3.13727 -3.14085 -0.00772 0.00074 3.13387 -1.64163 0.48479 2.59367 1.49133 -2.66543 -0.55656 0.00302 -3.13959 3.13766 -0.00495 0.00082 3.13853 -3.13226 0.00546 -0.00141 3.14119 -3.13786 0.00475 -0.00049 -3.13821 3.13599 -0.00173 -2.16719 -0.06388 2.03532 0.97969 3.08300 -1.10099</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">0.000164 0.000023 0.009101 0.002336</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">-3.319507e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">16 16 9 32 10 6 7 10 8 18 19 9 20 21 11 12 22 23 16 14 24 15 25 14 15 17 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.8902 1.8387 1.4654 0.9903 1.2641 1.4942 1.4787 1.3882 1.5232 1.1033 1.1061 1.5504 1.1055 1.1046 1.4144 1.4199 1.1022 1.1117 1.5463 1.4149 1.0978 1.4084 1.0964 1.4162 1.4221 1.5189 1.0966 1.0971 1.096 1.106 1.1035 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 11 3 3 3 7 7 22 4 4 5 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 1 1 1 2 2 10 13 13 13 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">32 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 11 12 12 7 22 23 22 23 23 5 16 16 14 24 24 15 25 25 15 17 17 13 26 26 13 27 27 2 10 28 10 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">109.841 116.4715 117.7345 125.7153 112.5805 106.1615 108.1574 110.9965 110.2549 108.5121 112.6738 110.7499 107.8852 110.8312 108.3437 106.0628 121.0881 120.2685 118.6434 111.2244 104.6599 111.6117 110.2225 110.918 107.975 123.3903 121.363 115.2448 120.7135 119.7122 119.5731 120.4546 119.4384 120.1052 118.0018 121.346 120.6515 120.9474 119.6308 119.4218 121.239 119.5096 119.251 110.5495 108.5715 105.0841 111.1989 106.3386 114.9168 111.3221 111.5682 111.2064 107.8255 107.0005 107.7068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">32 32 32 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 18 18 19 19 5 5 5 20 20 20 21 21 21 6 6 12 12 6 6 11 11 4 4 4 5 5 5 8 8 24 24 8 8 25 25 15 15 17 17 14 14 17 17 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">7 22 23 8 18 19 8 18 19 9 20 21 9 20 21 4 16 4 16 11 12 11 12 11 12 3 22 23 3 22 23 3 22 23 14 24 14 24 15 25 15 25 1 2 28 1 2 28 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 29 30 31 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">68.771 -172.2236 -55.6888 -71.422 166.9406 50.6494 105.5401 -16.0973 -132.3886 -90.7809 144.44 28.7712 92.5312 -32.2479 -147.9167 0.4734 -179.0337 177.1237 -2.3834 115.8852 -64.1039 -125.2661 54.7448 -4.9926 175.0184 170.4754 54.8557 -64.6743 -64.79 179.5903 60.0604 51.1893 -64.4303 176.0397 179.8652 0.2663 -0.1455 -179.7445 -179.9772 -0.4535 0.0335 179.5571 -94.1541 27.6818 148.5371 85.3639 -152.8002 -31.9449 0.1736 -179.8777 179.7731 -0.2782 0.0535 179.8326 -179.467 0.3121 -0.0842 179.967 -179.7888 0.2624 -0.0283 -179.8079 179.6784 -0.1012 -124.1229 -3.6158 116.6606 56.1803 176.6873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.248424"
                                 y3="-1.79757"
                                 z3="1.834208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.853523"
                                 y3="-2.564988"
                                 z3="-0.396386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.719291"
                                 y3="3.317538"
                                 z3="0.922829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.322351"
                                 y3="-1.799723"
                                 z3="-1.456108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.176143"
                                 y3="0.319086"
                                 z3="-0.631012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.01151"
                                 y3="0.609287"
                                 z3="-1.52118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.454652"
                                 y3="1.312742"
                                 z3="0.427844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.300491"
                                 y3="0.368376"
                                 z3="-0.818051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.61092"
                                 y3="2.236467"
                                 z3="-0.005375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.717483"
                                 y3="-0.966881"
                                 z3="-0.664017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.097136"
                                 y3="1.442526"
                                 z3="-0.403571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.72941"
                                 y3="-0.947397"
                                 z3="-0.580112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.744991"
                                 y3="-0.106587"
                                 z3="0.481279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.31416"
                                 y3="1.206696"
                                 z3="0.241538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.941639"
                                 y3="-1.183283"
                                 z3="0.06512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.896906"
                                 y3="-1.25674"
                                 z3="0.280363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.045009"
                                 y3="-0.371513"
                                 z3="1.167697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.086973"
                                 y3="-0.047006"
                                 z3="-2.426739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.100933"
                                 y3="1.657719"
                                 z3="-1.882804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.670451"
                                 y3="0.828172"
                                 z3="1.40386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.543684"
                                 y3="1.932454"
                                 z3="0.620342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.395387"
                                 y3="2.749965"
                                 z3="-0.96348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.57379"
                                 y3="1.705098"
                                 z3="-0.087531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.777538"
                                 y3="2.467355"
                                 z3="-0.585718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.104591"
                                 y3="-1.785707"
                                 z3="-0.90313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.927903"
                                 y3="2.047983"
                                 z3="0.556687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.268017"
                                 y3="-2.205956"
                                 z3="0.246166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.5642"
                                 y3="-0.377258"
                                 z3="0.447477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.906564"
                                 y3="-0.998315"
                                 z3="2.060434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.550072"
                                 y3="0.546366"
                                 z3="1.494679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.74217"
                                 y3="-0.903488"
                                 z3="0.503574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.051171"
                                 y3="3.004381"
                                 z3="1.78842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.0398999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO2/c1-9-2-4-10(5-3-9)8-15(6-7-16)12(17)11(13)14/h2-5,11,16H,6-8H2,1H3">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="216">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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">0.74384 1.22401 0.97427 1.01139 1.08883 0.91151 1.80056 1.80068 1.78704 0.22729 0.22723 0.22856 0.89787 0.90029 0.72415 0.88263 0.88571 0.58437 0.74384 1.22401 0.97445 1.01082 1.09169 0.90927 1.79718 1.79080 1.80024 0.22756 0.22807 0.22717 0.85542 0.77453 0.89562 0.79807 0.67237 0.85259 1.13230 0.85955 0.94500 0.88987 1.32320 1.12806 1.01033 0.50649 0.40220 0.21674 1.13243 0.85923 0.96980 0.84809 1.17985 1.16439 1.07024 0.37423 0.30900 0.29806 1.15925 0.83102 0.82400 0.70033 1.05181 0.97918 1.02959 0.26242 0.07013 0.19898 1.17429 0.81413 0.72611 0.74703 0.80831 0.95835 0.87831 0.06003 0.29156 0.15783 1.17432 0.81416 0.73357 0.66179 0.92527 0.85793 0.85596 0.14163 0.10595 0.14248 1.17435 0.81399 0.75588 0.35367 0.87220 0.92682 0.80916 -0.08355 -0.26720 0.12512 1.17441 0.81424 0.74999 0.57983 0.92133 0.81462 0.85511 0.15834 0.11371 0.14321 1.17444 0.81420 0.78749 0.15895 0.84376 0.84805 0.83352 0.04260 0.04472 0.07624 1.17436 0.81401 0.75273 0.53414 0.89529 0.93495 0.79991 0.12242 0.18107 0.22267 1.17436 0.81398 0.75314 0.55441 0.89996 0.93694 0.79230 0.09913 0.14074 0.19790 1.17439 0.81403 0.76052 0.36374 0.87747 0.92503 0.78782 -0.06186 -0.23627 0.12754 1.17436 0.81402 0.75193 0.53856 0.89559 0.92924 0.80464 0.17578 0.13004 0.23034 1.17435 0.81400 0.75081 0.54752 0.89388 0.93720 0.80065 0.08780 0.15831 0.20983 1.17438 0.81383 0.71205 0.98743 0.90307 0.88510 0.81137 0.19767 0.25716 0.10856 1.17416 0.81430 0.72449 0.72329 0.89430 0.93775 0.91843 0.16583 0.25574 0.21173 0.49970 0.22993 0.51187 0.26379 0.51070 0.25399 0.50470 0.22766 0.51349 0.25658 0.52036 0.28633 0.52039 0.24018 0.51312 0.20927 0.52040 0.24200 0.51931 0.24194 0.50213 0.17101 0.51058 0.25776 0.51390 0.26046 0.51001 0.25610 0.49442 0.16373</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9222 2.6997 1.8620</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4067</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.8185 -126.7528 -114.5848</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.8882 1.2420 -3.2023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5669 -11.3674 0.8006 5.8882 1.2420 -3.2023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-141.1802 49.1205 -8.7382 -91.2678 36.4737 26.1353 -30.3414 45.3749 -3.4180 2.9230</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5142.0001 -2217.0897 -744.3727 383.1520 -16.1644 220.6585 -34.0808 45.0122 13.7130 -1279.4344 -1015.3457 -446.8468 41.7553 6.0495 162.8190</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.356124"
                                 y3="-2.117436"
                                 z3="1.666994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.319477"
                                 y3="-2.33554"
                                 z3="-0.676395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.562232"
                                 y3="3.314694"
                                 z3="1.112103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.569854"
                                 y3="-1.782287"
                                 z3="-1.768208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.203924"
                                 y3="0.212199"
                                 z3="-0.608614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.048642"
                                 y3="0.543154"
                                 z3="-1.496545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.481743"
                                 y3="1.159597"
                                 z3="0.492233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.294604"
                                 y3="0.351873"
                                 z3="-0.804356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.48094"
                                 y3="2.27285"
                                 z3="0.084795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8786"
                                 y3="-0.978139"
                                 z3="-0.842985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.156821"
                                 y3="1.447807"
                                 z3="-0.5676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.704799"
                                 y3="-0.940375"
                                 z3="-0.382586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.819496"
                                 y3="-0.025315"
                                 z3="0.49737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.404165"
                                 y3="1.260624"
                                 z3="0.073573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.946227"
                                 y3="-1.121802"
                                 z3="0.257383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.048783"
                                 y3="-1.274279"
                                 z3="0.123508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.15856"
                                 y3="-0.237331"
                                 z3="1.182209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.137937"
                                 y3="-0.117421"
                                 z3="-2.375724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.16081"
                                 y3="1.591219"
                                 z3="-1.831895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.836583"
                                 y3="0.622548"
                                 z3="1.390962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.527408"
                                 y3="1.636671"
                                 z3="0.778178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.121274"
                                 y3="2.79665"
                                 z3="-0.815872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.480957"
                                 y3="1.844374"
                                 z3="-0.143875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.859037"
                                 y3="2.45402"
                                 z3="-0.890186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.049843"
                                 y3="-1.800232"
                                 z3="-0.566084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.059672"
                                 y3="2.122584"
                                 z3="0.246432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.248924"
                                 y3="-2.12757"
                                 z3="0.574381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.576399"
                                 y3="-0.388313"
                                 z3="0.49495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.03406"
                                 y3="-0.727384"
                                 z3="2.165852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.68662"
                                 y3="0.717824"
                                 z3="1.345091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.818643"
                                 y3="-0.887999"
                                 z3="0.577832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.997883"
                                 y3="2.952535"
                                 z3="1.924383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.0398999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO2/c1-9-2-4-10(5-3-9)8-15(6-7-16)12(17)11(13)14/h2-5,11,16H,6-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,7,9,6,13,8,16,10,1,2,5,3,4/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s5;s8;s8;;s11s13;s12s13;s1s2s10;s13;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.064930 0.000000 5.464286 6.181568 0.000000 3.539937 3.009746 5.938032 0.000000 3.454440 4.025201 3.798861 2.335923 0.000000 4.734046 5.215319 4.561207 2.792053 1.494198 0.000000 3.589366 4.651280 2.489205 3.711070 1.478719 2.527651 0.000000 5.053006 6.225469 5.227457 3.699834 2.510073 1.523163 3.168858 0.000000 4.668356 5.019650 1.465404 4.550586 2.521482 3.377656 1.550398 4.328450 0.000000 2.797502 2.797887 4.766355 1.264127 1.388172 2.467837 2.551512 3.440878 3.434024 0.000000 6.170173 7.501199 5.345664 5.075733 3.580923 2.558398 3.800718 1.414405 4.755538 4.716531 0.000000 4.698653 6.190696 6.208644 3.654055 3.136907 2.552708 3.915257 1.419879 5.297516 3.613051 2.437615 0.000000 6.624445 8.541530 7.229108 6.104497 5.149209 4.388775 5.432051 2.865631 6.719172 5.930659 2.463480 2.466495 0.000000 6.865217 8.552747 6.394970 6.114926 4.774835 3.860299 4.904853 2.459031 5.971532 5.810313 1.414923 2.817857 1.416242 0.000000 5.576129 7.425332 7.124337 4.993421 4.444465 3.849362 4.986668 2.454969 6.403718 4.950798 2.811877 1.408411 1.422138 2.432991 0.000000 1.890248 1.838690 4.719400 2.454362 2.479743 3.863739 2.918103 4.729726 3.592502 1.546330 5.914870 4.792094 6.990918 6.933164 5.998443 0.000000 7.761461 9.883829 8.498966 7.507557 6.624977 5.907608 6.820638 4.384491 8.115867 7.360151 3.861600 3.856335 1.518897 2.559461 2.555779 8.340059 0.000000 5.026328 5.029220 5.460911 2.278430 2.089893 1.103307 3.414933 2.177523 4.154180 2.473870 3.314387 2.836464 4.891260 4.521564 4.177811 4.007182 6.381703 0.000000 5.551193 5.835163 4.171848 3.656502 2.118064 1.106111 2.707902 2.170263 3.085665 3.245049 2.643940 3.462652 4.886869 4.055754 4.623770 4.513875 6.381544 1.793243 0.000000 2.802432 4.380526 2.802139 3.979288 2.137042 3.397166 1.105462 3.833669 2.201084 2.748542 4.523747 4.257885 5.762765 5.441332 5.215653 2.583374 7.050886 4.197723 3.759434 0.000000 4.269370 5.681024 2.658529 4.388627 2.099997 2.568922 1.104591 2.734016 2.168362 3.360226 3.008632 3.601567 4.662254 4.011875 4.466155 3.906349 6.000446 3.629823 2.636084 1.765755 0.000000 5.510719 5.584883 2.044481 4.709318 2.750250 3.136457 2.190909 4.200630 1.102237 3.782679 4.492562 5.365811 6.706776 5.803530 6.495053 4.279623 8.135930 3.854682 2.515708 3.110931 2.535145 0.000000 4.498938 4.296321 2.140883 4.409472 2.839870 3.911991 2.206901 5.046759 1.111717 3.320073 5.667570 5.891000 7.563303 6.913245 7.089987 3.159789 8.985169 4.472759 3.733213 2.559795 3.101093 1.790851 0.000000 6.723463 7.820462 4.929253 5.520372 3.806149 2.767367 3.840238 2.178295 4.451832 5.074629 1.097817 3.435602 3.451928 2.177256 3.909655 6.246157 4.735508 3.578691 2.389774 4.713336 3.024337 3.995722 5.426250 0.000000 4.085078 5.397066 6.482736 2.882401 3.021780 2.750252 4.036031 2.179045 5.429556 3.054225 3.431495 1.096354 3.457201 3.914183 2.175922 4.189379 4.730829 2.741800 3.817053 4.246333 4.013360 5.590143 5.830057 4.342636 0.000000 7.820371 9.536069 6.783813 7.141313 5.664461 4.734006 5.629835 3.447488 6.544335 6.787074 2.176882 3.914436 2.175804 1.096606 3.430149 7.879335 2.766303 5.432609 4.734370 6.190790 4.643292 6.307690 7.555847 2.498909 5.010762 0.000000 5.710557 7.673877 7.979782 5.369131 5.167384 4.721806 5.761200 3.444986 7.241184 5.442575 3.908981 2.170148 2.179670 3.428523 1.097125 6.371225 2.754845 4.920838 5.589798 5.838864 5.335890 7.417532 7.847518 5.006766 2.498753 4.339202 0.000000 2.419220 2.390796 3.888660 3.330357 2.684606 4.156772 2.604538 5.095365 2.906897 2.240645 6.113114 5.381998 7.404798 7.185042 6.568037 1.096032 8.763255 4.487447 4.582467 2.202643 3.671121 3.738935 2.324242 6.288197 4.951912 8.042136 7.043888 0.000000 7.536307 9.907230 8.669051 7.758952 6.891511 6.392284 6.986945 4.895965 8.355085 7.543265 4.525674 4.198081 2.179886 3.314569 2.856023 8.354796 1.105987 6.909958 6.953027 7.044751 6.200349 8.515181 9.189903 5.435207 4.948582 3.571544 2.771284 8.777636 0.000000 8.533935 10.655112 8.651102 8.282488 7.179987 6.403018 7.232424 4.903453 8.409250 8.055837 4.080532 4.646438 2.181064 2.668518 3.475210 9.042566 1.103494 6.961864 6.711817 7.523946 6.307123 8.363880 9.355779 4.760381 5.611853 2.413993 3.825262 9.367486 1.785528 0.000000 8.338141 10.317458 9.390801 7.803432 7.206562 6.385631 7.582587 4.890262 8.894782 7.827796 4.491876 4.224791 2.178827 3.271171 2.899677 8.887456 1.106504 6.693140 6.907037 7.845089 6.832749 8.863484 9.719532 5.385411 4.988203 3.502487 2.853070 9.408687 1.778532 1.784597 0.000000 5.116905 6.039404 0.990328 6.171956 4.140508 5.119169 2.750338 5.712696 2.028124 4.935718 5.919895 6.526260 7.574999 6.875629 7.396726 4.594747 8.789404 6.007898 4.900183 2.657442 3.024654 2.881274 2.395636 5.635600 6.721258 7.301604 8.164102 3.679568 8.838112 8.986105 9.710511 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5184628 0.1981350 0.1706699</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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 48605 LenC2= 8585 LenP2D= 27129.</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= 216 RedAO= T EigKep= 7.61D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 206 207 208 208 208 MxSgAt= 32 MxSgA2= 32.</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">-1590.20192486522</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1589.73769287330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.464231991924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.32758608026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.589893206963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.35788113423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030295053969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.49705444557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139173311343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52116056338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024106117809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52423188633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003071322947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52483057924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000598692912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52485259940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022020160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52485578503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003185627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52512691405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271129019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52512725845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000344405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52512703948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000218968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52512735309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52512737730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52512737842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52512737844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.52512737843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1590.52512738</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">1.585579664714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.656547682497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.027128471451e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   402653184 MDV=   127857245</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857245 LenY=   127810148</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=  23436 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">-3.62810848e-01 1.06212573e+00 7.32565558e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">17 17 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019211157 -0.007515168 0.047714118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031350845 -0.027243605 -0.020230942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002177163 0.025026121 0.010105186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022092548 -0.052184839 -0.043687201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001691539 -0.002121996 0.009768413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006875457 -0.002568517 -0.015014636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000923471 -0.000054941 -0.004677430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007310282 0.004867797 -0.007290022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006734894 0.002404025 -0.004930352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010706084 0.055268383 0.022732580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001612097 0.005846542 -0.000813232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005390748 -0.010676334 -0.002337794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005911971 0.001027386 0.003616434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002958115 0.003103935 0.001954436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102932 -0.003183437 0.000530983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004341642 0.036810521 -0.014251428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010855479 -0.002064778 0.005472562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002651032 0.004376048 0.010219877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017054 -0.002871053 0.004460898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001608939 -0.000581847 -0.003411783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006847483 -0.004316034 -0.004967154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000602547 -0.007956466 0.000120906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002231399 -0.006155653 -0.004337581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002425855 0.005168723 -0.002082108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000514566 -0.000070439 -0.001127443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003955558 0.003450825 0.002111624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002251947 -0.004755915 0.001124828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008293544 -0.008789637 -0.001335553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088810 -0.003264370 0.003158893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000767486 0.004278878 0.000492746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003076271 -0.002871733 -0.001940582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003074140 -0.002382421 0.008850755</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055268383</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013606734</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">-1590.54530578757</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54545013312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144345551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54544933504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000798080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567321881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223883768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54566971613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003502678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567402823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004312097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567402417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567403761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567403834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567403851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567403853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1590.54567404</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">1.584667730209e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.593632827455e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.996147951464e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   402653184 MDV=   127857245</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857245 LenY=   127810148</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=  23436 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="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.584667730209D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2613.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 01:13:44 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.099777 0.126301 -0.413745 -0.205319 -0.106729 -0.615949 -0.413059 0.519548 -0.324790 0.376043 -0.431550 -0.362855 0.467603 -0.444497 -0.374350 -0.850621 -0.819997 0.270372 0.224340 0.235311 0.267644 0.229938 0.193305 0.239426 0.277614 0.237597 0.238748 0.326861 0.231658 0.225636 0.233891 0.341852</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">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>
                        </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="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">0.74386 1.22399 0.97460 1.01165 1.09008 0.92107 1.80007 1.79846 1.78811 0.22770 0.22787 0.22898 0.88725 0.86649 0.73120 0.90262 0.86992 0.67960 0.74386 1.22398 0.97474 1.01098 1.09471 0.91549 1.79211 1.79585 1.79884 0.22829 0.22790 0.22753 0.78681 0.83514 0.87487 0.73644 0.80867 0.84966 1.13237 0.85948 0.94905 0.90516 1.29896 1.12497 1.00870 0.48807 0.41747 0.23679 1.13254 0.85914 0.97494 0.86778 1.19224 1.12770 1.05190 0.39931 0.33621 0.29352 1.15924 0.83105 0.82304 0.69798 1.03349 1.00095 1.02817 0.23157 0.12016 0.18959 1.17428 0.81412 0.72786 0.73184 0.80481 0.96378 0.88231 0.05720 0.27608 0.14995 1.17431 0.81417 0.73413 0.65353 0.94413 0.85818 0.84208 0.17259 0.09355 0.13278 1.17439 0.81403 0.75450 0.38219 0.86890 0.91652 0.80229 -0.09126 -0.27555 0.13756 1.17444 0.81427 0.74695 0.58987 0.92773 0.81745 0.83135 0.17935 0.09769 0.12473 1.17450 0.81426 0.78790 0.18043 0.83480 0.83024 0.83066 0.04622 0.05063 0.06054 1.17440 0.81403 0.75172 0.55198 0.89212 0.92432 0.79401 0.12286 0.17261 0.23551 1.17439 0.81401 0.75222 0.56631 0.89873 0.92646 0.78756 0.11248 0.14343 0.18983 1.17444 0.81405 0.75922 0.39413 0.87277 0.91232 0.78022 -0.06850 -0.21429 0.13548 1.17440 0.81405 0.75185 0.54977 0.89262 0.92059 0.79630 0.17007 0.12750 0.21934 1.17439 0.81403 0.75062 0.56084 0.88890 0.92707 0.79590 0.07377 0.14926 0.22165 1.17461 0.81380 0.71758 0.98977 0.85031 0.85717 0.78922 0.17292 0.22024 0.15155 1.17419 0.81432 0.72343 0.73117 0.88242 0.93476 0.91422 0.16449 0.25353 0.21182 0.50390 0.21464 0.51447 0.26464 0.51334 0.24616 0.50919 0.22218 0.51585 0.25656 0.51467 0.29464 0.51606 0.25262 0.51376 0.22538 0.51638 0.25217 0.51558 0.25220 0.51040 0.16306 0.50780 0.26108 0.51115 0.26485 0.50722 0.25865 0.48928 0.16872</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.026484 0.074133 -0.420999 -0.235283 -0.115233 -0.582216 -0.419445 0.516435 -0.303817 0.389814 -0.433561 -0.365428 0.440159 -0.416484 -0.356422 -0.737184 -0.804353 0.281463 0.220895 0.240497 0.268629 0.227594 0.190688 0.231320 0.260866 0.231449 0.232212 0.326535 0.231115 0.224006 0.234131 0.342000</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.26693083e-01 1.20780656e+00 8.51917402e-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">-1.3387 3.0699 2.1654</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9882</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.5284 -127.8014 -116.7772</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.8775 2.2743 -5.9966</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.8406 -11.4324 -0.4082 7.8775 2.2743 -5.9966</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-172.9468 54.9234 16.4853 -99.3824 49.9046 36.7489 -40.5542 48.7208 -0.2619 2.6305</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5549.4565 -2220.2796 -785.7043 504.8998 60.8395 348.8767 -93.0205 138.6026 -25.3791 -1343.1985 -1099.6313 -464.4306 21.1352 33.8975 205.9611</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">-1590.545674</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.099E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.536E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.8031879,-8.4996956,-0.3034923,5.8566973,1.6909204,-4.4583575</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15Cl2N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5266931 1.2078066 0.8519174</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.35612358"
                        y3="-2.11743632"
                        z3="1.66699364">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000058587 0.000061809 -0.000137946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000110736 -0.000081172 -0.000102264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000520 0.000021689 0.000012135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008934 -0.000007419 0.000005066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013971 -0.000015224 -0.000028494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000044790 0.000001462 -0.000042560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000025390 0.000021338 0.000019189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007002 -0.000049826 0.000008522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016927 -0.000039178 0.000000217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000039385 0.000033641 -0.000056954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000019684 0.000018133 0.000001969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014953 -0.000016469 0.000024417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003558 -0.000032528 0.000004566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025315 0.000008630 -0.000024166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003263 0.000044696 -0.000005865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000174733 0.000041523 0.000275109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000038259 0.000004031 0.000027098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014482 0.000009490 -0.000001919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004365 0.000009955 0.000040321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009255 -0.000011352 0.000001556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001960 0.000010732 -0.000003213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003833 -0.000013068 -0.000014707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000089 0.000011598 -0.000003700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001711 0.000007244 0.000008674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000840 0.000013151 -0.000008844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001306 0.000007299 0.000010643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001383 -0.000006599 -0.000008852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000027773 -0.000026270 -0.000016337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006277 -0.000008867 -0.000012214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000014485 -0.000000270 -0.000000495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006576 0.000005236 -0.000007105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006703 -0.000023414 0.000036154</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.31947715"
                        y3="-2.33553979"
                        z3="-0.67639514"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.56223194"
                        y3="3.3146942"
                        z3="1.11210301"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.56985409"
                        y3="-1.78228702"
                        z3="-1.76820813"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.20392392"
                        y3="0.21219922"
                        z3="-0.60861437"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.04864234"
                        y3="0.54315405"
                        z3="-1.49654525"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.48174335"
                        y3="1.15959673"
                        z3="0.49223298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.29460373"
                        y3="0.3518734"
                        z3="-0.80435614"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.4809404"
                        y3="2.27285041"
                        z3="0.08479467"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8785997"
                        y3="-0.97813873"
                        z3="-0.84298474"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.15682058"
                        y3="1.44780665"
                        z3="-0.56759984"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7047989"
                        y3="-0.94037487"
                        z3="-0.38258599"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.81949562"
                        y3="-0.02531483"
                        z3="0.49736969"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.40416461"
                        y3="1.26062355"
                        z3="0.07357304"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.94622729"
                        y3="-1.12180234"
                        z3="0.25738303"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.04878287"
                        y3="-1.27427946"
                        z3="0.12350768"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.15855995"
                        y3="-0.23733076"
                        z3="1.18220868"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1379368"
                        y3="-0.11742071"
                        z3="-2.37572362"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.16080973"
                        y3="1.59121876"
                        z3="-1.83189484"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.83658301"
                        y3="0.62254756"
                        z3="1.39096224"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5274075"
                        y3="1.63667099"
                        z3="0.77817763"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.12127436"
                        y3="2.79665017"
                        z3="-0.81587211"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.48095741"
                        y3="1.84437419"
                        z3="-0.14387502"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.85903677"
                        y3="2.45401951"
                        z3="-0.89018612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.04984312"
                        y3="-1.80023176"
                        z3="-0.56608414"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.05967184"
                        y3="2.12258372"
                        z3="0.24643184"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.24892381"
                        y3="-2.12757046"
                        z3="0.57438137"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.57639948"
                        y3="-0.38831289"
                        z3="0.49495043"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.03406023"
                        y3="-0.72738448"
                        z3="2.16585248"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.68661968"
                        y3="0.71782439"
                        z3="1.34509124"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.81864318"
                        y3="-0.88799909"
                        z3="0.57783164"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.99788267"
                        y3="2.952535"
                        z3="1.92438317"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.0398999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15Cl2NO2/c1-9-2-4-10(5-3-9)8-15(6-7-16)12(17)11(13)14/h2-5,11,16H,6-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,7,9,6,13,8,16,10,1,2,5,3,4/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s5;s8;s8;;s11s13;s12s13;s1s2s10;s13;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198962</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H15Cl2NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.35612"
                        y3="-2.11744"
                        z3="1.66699"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.31948"
                        y3="-2.33554"
                        z3="-0.6764"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.56223"
                        y3="3.31469"
                        z3="1.1121"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.56985"
                        y3="-1.78229"
                        z3="-1.76821"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.20392"
                        y3="0.2122"
                        z3="-0.60861"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.04864"
                        y3="0.54315"
                        z3="-1.49655"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.48174"
                        y3="1.1596"
                        z3="0.49223"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2946"
                        y3="0.35187"
                        z3="-0.80436"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.48094"
                        y3="2.27285"
                        z3="0.0848"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8786"
                        y3="-0.97814"
                        z3="-0.84299"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.15682"
                        y3="1.44781"
                        z3="-0.5676"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7048"
                        y3="-0.94038"
                        z3="-0.38259"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.8195"
                        y3="-0.02532"
                        z3="0.49737"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.40417"
                        y3="1.26062"
                        z3="0.07357"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.94623"
                        y3="-1.1218"
                        z3="0.25738"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.04878"
                        y3="-1.27428"
                        z3="0.12351"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.15856"
                        y3="-0.23733"
                        z3="1.18221"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.13794"
                        y3="-0.11742"
                        z3="-2.37572"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.16081"
                        y3="1.59122"
                        z3="-1.8319"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.83658"
                        y3="0.62255"
                        z3="1.39096"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.52741"
                        y3="1.63667"
                        z3="0.77818"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.12127"
                        y3="2.79665"
                        z3="-0.81587"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.48096"
                        y3="1.84437"
                        z3="-0.14388"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.85904"
                        y3="2.45402"
                        z3="-0.89019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.04984"
                        y3="-1.80023"
                        z3="-0.56608"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.05967"
                        y3="2.12258"
                        z3="0.24643"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.24892"
                        y3="-2.12757"
                        z3="0.57438"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.5764"
                        y3="-0.38831"
                        z3="0.49495"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.03406"
                        y3="-0.72738"
                        z3="2.16585"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.68662"
                        y3="0.71782"
                        z3="1.34509"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.81864"
                        y3="-0.8880"
                        z3="0.57783"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.99788"
                        y3="2.95254"
                        z3="1.92438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 15 Cl 2 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.0398999999998</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/C12H15Cl2NO2/c1-9-2-4-10(5-3-9)8-15(6-7-16)12(17)11(13)14/h2-5,11,16H,6-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,7,9,6,13,8,16,10,1,2,5,3,4/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s5;s8;s8;;s11s13;s12s13;s1s2s10;s13;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;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-26326.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=000198962-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000198962</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 35 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">3 3 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000383 0.000091 0.081567 0.030286</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.791590e-05</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">1422.2714640986</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.356124"
                                 y3="-2.117436"
                                 z3="1.666994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.319477"
                                 y3="-2.33554"
                                 z3="-0.676395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.562232"
                                 y3="3.314694"
                                 z3="1.112103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.569854"
                                 y3="-1.782287"
                                 z3="-1.768208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.203924"
                                 y3="0.212199"
                                 z3="-0.608614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.048642"
                                 y3="0.543154"
                                 z3="-1.496545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.481743"
                                 y3="1.159597"
                                 z3="0.492233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.294604"
                                 y3="0.351873"
                                 z3="-0.804356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.48094"
                                 y3="2.27285"
                                 z3="0.084795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8786"
                                 y3="-0.978139"
                                 z3="-0.842985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.156821"
                                 y3="1.447807"
                                 z3="-0.5676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.704799"
                                 y3="-0.940375"
                                 z3="-0.382586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.819496"
                                 y3="-0.025315"
                                 z3="0.49737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.404165"
                                 y3="1.260624"
                                 z3="0.073573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.946227"
                                 y3="-1.121802"
                                 z3="0.257383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.048783"
                                 y3="-1.274279"
                                 z3="0.123508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.15856"
                                 y3="-0.237331"
                                 z3="1.182209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.137937"
                                 y3="-0.117421"
                                 z3="-2.375724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.16081"
                                 y3="1.591219"
                                 z3="-1.831895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.836583"
                                 y3="0.622548"
                                 z3="1.390962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.527408"
                                 y3="1.636671"
                                 z3="0.778178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.121274"
                                 y3="2.79665"
                                 z3="-0.815872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.480957"
                                 y3="1.844374"
                                 z3="-0.143875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.859037"
                                 y3="2.45402"
                                 z3="-0.890186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.049843"
                                 y3="-1.800232"
                                 z3="-0.566084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.059672"
                                 y3="2.122584"
                                 z3="0.246432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.248924"
                                 y3="-2.12757"
                                 z3="0.574381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.576399"
                                 y3="-0.388313"
                                 z3="0.49495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.03406"
                                 y3="-0.727384"
                                 z3="2.165852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.68662"
                                 y3="0.717824"
                                 z3="1.345091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.818643"
                                 y3="-0.887999"
                                 z3="0.577832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.997883"
                                 y3="2.952535"
                                 z3="1.924383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.0398999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO2/c1-9-2-4-10(5-3-9)8-15(6-7-16)12(17)11(13)14/h2-5,11,16H,6-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,7,9,6,13,8,16,10,1,2,5,3,4/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s5;s8;s8;;s11s13;s12s13;s1s2s10;s13;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.064930 0.000000 5.464286 6.181568 0.000000 3.539938 3.009746 5.938032 0.000000 3.454440 4.025200 3.798861 2.335923 0.000000 4.734046 5.215319 4.561207 2.792053 1.494199 0.000000 3.589366 4.651280 2.489204 3.711070 1.478719 2.527651 0.000000 5.053006 6.225469 5.227457 3.699834 2.510073 1.523162 3.168858 0.000000 4.668356 5.019650 1.465404 4.550586 2.521481 3.377656 1.550398 4.328449 0.000000 2.797503 2.797887 4.766355 1.264126 1.388172 2.467837 2.551513 3.440879 3.434024 0.000000 6.170173 7.501199 5.345665 5.075734 3.580924 2.558399 3.800718 1.414405 4.755538 4.716532 0.000000 4.698654 6.190695 6.208644 3.654055 3.136907 2.552708 3.915257 1.419878 5.297516 3.613052 2.437615 0.000000 6.624445 8.541531 7.229108 6.104497 5.149210 4.388775 5.432051 2.865631 6.719172 5.930660 2.463481 2.466496 0.000000 6.865217 8.552748 6.394970 6.114927 4.774836 3.860299 4.904853 2.459031 5.971531 5.810314 1.414923 2.817858 1.416243 0.000000 5.576129 7.425332 7.124336 4.993420 4.444464 3.849361 4.986668 2.454968 6.403717 4.950798 2.811876 1.408410 1.422138 2.432991 0.000000 1.890248 1.838691 4.719399 2.454362 2.479743 3.863739 2.918103 4.729726 3.592502 1.546330 5.914871 4.792094 6.990918 6.933164 5.998443 0.000000 7.761462 9.883829 8.498966 7.507556 6.624978 5.907608 6.820638 4.384491 8.115866 7.360151 3.861601 3.856335 1.518897 2.559462 2.555780 8.340059 0.000000 5.026329 5.029219 5.460912 2.278429 2.089894 1.103308 3.414933 2.177523 4.154180 2.473870 3.314388 2.836464 4.891260 4.521565 4.177811 4.007182 6.381704 0.000000 5.551194 5.835163 4.171848 3.656502 2.118065 1.106111 2.707902 2.170264 3.085664 3.245049 2.643941 3.462652 4.886869 4.055755 4.623770 4.513875 6.381545 1.793244 0.000000 2.802433 4.380526 2.802138 3.979288 2.137042 3.397165 1.105462 3.833669 2.201083 2.748542 4.523748 4.257885 5.762765 5.441332 5.215652 2.583374 7.050886 4.197723 3.759434 0.000000 4.269369 5.681024 2.658529 4.388627 2.099997 2.568922 1.104590 2.734017 2.168361 3.360226 3.008633 3.601567 4.662255 4.011876 4.466155 3.906348 6.000446 3.629824 2.636084 1.765754 0.000000 5.510719 5.584884 2.044481 4.709318 2.750250 3.136457 2.190909 4.200630 1.102237 3.782679 4.492562 5.365811 6.706776 5.803530 6.495053 4.279623 8.135930 3.854682 2.515708 3.110930 2.535144 0.000000 4.498937 4.296321 2.140882 4.409472 2.839869 3.911991 2.206900 5.046759 1.111717 3.320073 5.667570 5.891000 7.563303 6.913245 7.089986 3.159789 8.985168 4.472759 3.733212 2.559795 3.101092 1.790851 0.000000 6.723464 7.820462 4.929254 5.520373 3.806150 2.767367 3.840238 2.178296 4.451832 5.074630 1.097817 3.435602 3.451929 2.177257 3.909655 6.246158 4.735509 3.578692 2.389775 4.713336 3.024338 3.995722 5.426250 0.000000 4.085079 5.397066 6.482736 2.882401 3.021780 2.750252 4.036031 2.179045 5.429555 3.054225 3.431495 1.096354 3.457202 3.914184 2.175922 4.189379 4.730829 2.741801 3.817054 4.246333 4.013361 5.590143 5.830057 4.342637 0.000000 7.820371 9.536069 6.783813 7.141313 5.664461 4.734006 5.629835 3.447488 6.544334 6.787075 2.176882 3.914436 2.175804 1.096606 3.430149 7.879335 2.766303 5.432609 4.734370 6.190790 4.643293 6.307690 7.555847 2.498909 5.010762 0.000000 5.710558 7.673877 7.979782 5.369131 5.167383 4.721805 5.761200 3.444985 7.241183 5.442575 3.908981 2.170147 2.179670 3.428523 1.097125 6.371225 2.754844 4.920838 5.589798 5.838864 5.335890 7.417531 7.847517 5.006766 2.498753 4.339202 0.000000 2.419220 2.390796 3.888660 3.330356 2.684605 4.156772 2.604538 5.095365 2.906896 2.240644 6.113114 5.381997 7.404798 7.185042 6.568036 1.096031 8.763254 4.487446 4.582467 2.202643 3.671120 3.738935 2.324241 6.288197 4.951911 8.042136 7.043888 0.000000 7.536307 9.907229 8.669050 7.758952 6.891511 6.392283 6.986944 4.895964 8.355084 7.543265 4.525673 4.198081 2.179885 3.314569 2.856023 8.354796 1.105986 6.909958 6.953026 7.044750 6.200348 8.515180 9.189902 5.435207 4.948582 3.571543 2.771283 8.777636 0.000000 8.533935 10.655112 8.651103 8.282488 7.179987 6.403018 7.232424 4.903453 8.409250 8.055838 4.080532 4.646438 2.181064 2.668518 3.475210 9.042566 1.103494 6.961865 6.711818 7.523946 6.307124 8.363880 9.355779 4.760381 5.611853 2.413993 3.825261 9.367486 1.785528 0.000000 8.338142 10.317458 9.390801 7.803431 7.206562 6.385630 7.582586 4.890261 8.894781 7.827796 4.491875 4.224791 2.178827 3.271171 2.899677 8.887456 1.106503 6.693140 6.907037 7.845089 6.832749 8.863483 9.719531 5.385411 4.988203 3.502487 2.853069 9.408686 1.778532 1.784596 0.000000 5.116904 6.039403 0.990328 6.171955 4.140508 5.119169 2.750338 5.712697 2.028124 4.935719 5.919895 6.526260 7.574999 6.875629 7.396726 4.594747 8.789404 6.007898 4.900183 2.657441 3.024654 2.881274 2.395636 5.635600 6.721258 7.301604 8.164103 3.679569 8.838112 8.986106 9.710511 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H15Cl2NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.117385"
                                 y3="-1.38108"
                                 z3="1.793803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.180254"
                                 y3="-1.268434"
                                 z3="-0.470193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.221795"
                                 y3="3.952518"
                                 z3="1.013369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.424029"
                                 y3="-1.337065"
                                 z3="-1.677288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.606171"
                                 y3="0.577227"
                                 z3="-0.617508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.554157"
                                 y3="0.629655"
                                 z3="-1.557465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.636077"
                                 y3="1.599617"
                                 z3="0.450403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.856955"
                                 y3="0.187836"
                                 z3="-0.903602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.400401"
                                 y3="2.881205"
                                 z3="0.029602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.521098"
                                 y3="-0.454433"
                                 z3="-0.777537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.93585"
                                 y3="1.088332"
                                 z3="-0.74349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.009158"
                                 y3="-1.145861"
                                 z3="-0.440847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.302206"
                                 y3="-0.659868"
                                 z3="0.326841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.143596"
                                 y3="0.668657"
                                 z3="-0.137493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.212256"
                                 y3="-1.558722"
                                 z3="0.163901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.68551"
                                 y3="-0.466981"
                                 z3="0.239874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.59633"
                                 y3="-1.121345"
                                 z3="0.974398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.293653"
                                 y3="-0.028321"
                                 z3="-2.403925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.646573"
                                 y3="1.665758"
                                 z3="-1.933536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.055952"
                                 y3="1.179805"
                                 z3="1.382878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.407297"
                                 y3="1.877727"
                                 z3="0.683094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.978622"
                                 y3="3.286995"
                                 z3="-0.904403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.476001"
                                 y3="2.662098"
                                 z3="-0.146441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.838714"
                                 y3="2.122532"
                                 z3="-1.09873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.183811"
                                 y3="-1.856773"
                                 z3="-0.564943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.969467"
                                 y3="1.381138"
                                 z3="-0.024129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.314053"
                                 y3="-2.593703"
                                 z3="0.513376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.002953"
                                 y3="0.521717"
                                 z3="0.590574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.414897"
                                 y3="-1.540097"
                                 z3="1.981837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.316413"
                                 y3="-0.291633"
                                 z3="1.078114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.08201"
                                 y3="-1.915701"
                                 z3="0.376515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.688232"
                                 y3="3.717432"
                                 z3="1.854749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.0398999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO2/c1-9-2-4-10(5-3-9)8-15(6-7-16)12(17)11(13)14/h2-5,11,16H,6-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,7,9,6,13,8,16,10,1,2,5,3,4/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s5;s8;s8;;s11s13;s12s13;s1s2s10;s13;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;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">0.5184628 0.1981350 0.1706699</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= 9870 NPrTT= 48605 LenC2= 8585 LenP2D= 27129.</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= 216 RedAO= T EigKep= 7.61D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32.</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">-1590.23063582124</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1589.57350033080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.657135490443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.32708541691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.753585086110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.41536025594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088274839035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.50642616812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091065912184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54080792541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034381757281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54481105436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004003128960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54546260772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000651553354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54550180481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039197092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54550715186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005347051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567174535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164593490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567208878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567188865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000200129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567222879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567228384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567228623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567228634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567228639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54567228636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-1590.54567229</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.584667750017e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.593632741795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.996147855393e+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=279905344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161530 IEndB=      161530 NGot=   402653184 MDV=   127856889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127856889 LenY=   127809792</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=  23436 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652644 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=279753385.</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= 23436 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 2.83D+02 7.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 1.15D+02 1.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 2.90D-01 6.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 1.97D-04 2.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 4.62D-08 2.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 3.71D-12 3.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 1.04D-15 3.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 458 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 160.87 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">200.753 -8.115 156.804 -23.001 -6.418 125.041</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">311.594 -34.927 309.473 -61.658 -8.376 232.191</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">PT1998.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 01:22:13 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-100.71914 -100.71738 -18.78327 -18.75394 -14.05954 -10.03445 -10.02734 -9.97060 -9.95853 -9.94874 -9.92214 -9.92123 -9.91331 -9.90956 -9.90850 -9.90784 -9.89699 -9.19760 -9.19606 -7.02385 -7.02268 -7.00981 -7.00911 -7.00815 -7.00704 -0.97209 -0.95051 -0.87969 -0.82718 -0.78588 -0.75818 -0.72516 -0.70324 -0.67930 -0.67634 -0.63479 -0.60758 -0.59566 -0.55491 -0.52999 -0.50948 -0.49832 -0.48267 -0.46082 -0.44693 -0.43394 -0.42392 -0.41821 -0.41068 -0.40830 -0.39324 -0.37767 -0.37728 -0.37368 -0.37132 -0.36228 -0.35052 -0.34500 -0.33867 -0.31631 -0.31100 -0.30192 -0.29989 -0.29422 -0.28422 -0.27310 -0.27228 -0.25167 -0.23300 -0.23123 -0.22180 -0.21640</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.09078 -0.05779 -0.04425 -0.04409 0.00506 0.01029 0.05386 0.07772 0.08111 0.08253 0.09096 0.09618 0.10569 0.10729 0.11427 0.11877 0.13110 0.13449 0.14441 0.14739 0.14963 0.15744 0.16918 0.17052 0.17683 0.18666 0.18965 0.19424 0.20520 0.22550 0.24113 0.24498 0.25083 0.25550 0.26627 0.27247 0.28849 0.29216 0.30456 0.31145 0.31747 0.33063 0.33477 0.34458 0.34581 0.35418 0.35545 0.36569 0.37339 0.37998 0.38666 0.39008 0.39679 0.40678 0.40842 0.41576 0.43149 0.43268 0.44548 0.48030 0.48542 0.48861 0.49311 0.50515 0.53008 0.56164 0.57198 0.57898 0.60178 0.62026 0.62270 0.63849 0.64979 0.65769 0.67911 0.68777 0.69721 0.70006 0.70533 0.73174 0.74101 0.75114 0.76744 0.78788 0.79832 0.80948 0.83453 0.86341 0.87346 0.89296 0.90487 0.92693 0.94387 0.95685 0.96438 0.97397 0.99087 1.00639 1.01660 1.03178 1.05170 1.06386 1.06957 1.09045 1.10314 1.12284 1.14841 1.17693 1.19419 1.21685 1.22611 1.25736 1.27949 1.36637 1.43161 1.43757 1.48288 1.61911 1.71479 5.86196 5.88138 5.88705 5.88805 5.90561 5.90853 8.63391 8.71201 22.31104 22.37273 22.46223 22.52461 22.52993 22.57134 22.58347 22.61112 22.64336 22.66224 22.70556 22.78204 31.47931 41.45096 41.55168 217.50853 217.59367</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.026417 0.074104 -0.421010 -0.235280 -0.115373 -0.582073 -0.419549 0.516645 -0.303770 0.389920 -0.433469 -0.365686 0.440124 -0.416596 -0.356384 -0.737120 -0.804298 0.281437 0.220835 0.240538 0.268634 0.227593 0.190670 0.231300 0.260919 0.231492 0.232207 0.326529 0.231119 0.223986 0.234127 0.342011</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.026417 0.074104 -0.078999 -0.235280 -0.115373 -0.079800 0.089623 0.516645 0.114494 0.389920 -0.202169 -0.104766 0.440124 -0.185103 -0.124177 -0.410591 -0.115067</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">-7.99935733e-01 1.10115579e+00 7.80886696e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.00753399e+02 -8.11534712e+00 1.56804099e+02 -2.30013796e+01 -6.41759672e+00 1.25040551e+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">-8.4103 -2.7063 -0.0022 -0.0006 0.0009 6.2878 17.0414 26.8307 30.0684</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">15.0442 26.5775 30.0197 34.6585 45.5479 58.5527 65.0111 117.5274 122.4671 156.3474 177.5533 193.4254 241.0854 247.4660 299.5991 302.3129 318.5052 334.3829 339.4207 376.4217 405.1915 411.5196 462.7057 474.7281 567.5988 590.0492 636.3790 637.7918 711.4011 732.6917 753.4520 756.6549 792.1634 808.8061 818.6686 839.1363 856.0740 924.0893 958.4661 967.1361 976.6676 981.2204 995.3342 1015.7895 1029.0915 1048.8055 1061.5156 1119.5937 1126.0415 1158.6716 1189.7437 1193.4475 1212.8017 1222.7633 1229.5060 1260.2205 1276.8360 1302.4890 1315.3760 1345.0606 1354.9163 1376.4065 1386.2706 1397.0241 1399.1575 1410.5405 1460.0757 1470.5977 1474.8299 1475.7450 1500.3508 1508.8107 1586.5826 1603.8127 1625.0423 2956.4783 2977.5945 3006.1236 3010.8991 3056.3439 3063.6826 3076.4334 3085.0201 3088.4861 3109.8636 3119.5890 3129.3754 3136.0351 3145.7469 3566.4940</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">4.4979 3.4507 1.5048 3.2051 10.8416 7.5621 6.0167 2.1162 4.6931 4.9257 6.1393 7.0924 6.0842 5.4413 1.4527 4.5356 3.1880 3.3965 3.6588 3.7757 2.8466 2.4198 4.6063 2.9847 6.7604 4.8483 5.7550 6.0934 3.5878 6.3953 5.1131 3.6591 2.5525 1.4925 3.0879 2.0626 1.2656 2.1613 1.5211 2.9343 2.1353 1.3724 1.7505 2.7620 4.2592 1.5596 1.6643 1.5008 1.3674 1.5765 1.2958 1.1155 2.9002 2.6483 1.6071 1.4752 1.2909 1.1862 1.2900 1.3153 1.3193 3.7455 1.2597 1.4666 2.1912 2.4275 1.1034 1.0464 1.1021 1.0870 1.0989 2.6055 5.9920 8.3858 6.3171 1.0697 1.0372 1.0622 1.0617 1.0975 1.0991 1.1002 1.0990 1.0985 1.0877 1.0881 1.0881 1.0959 1.0972 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0006 0.0014 0.0008 0.0023 0.0133 0.0153 0.0150 0.0172 0.0415 0.0709 0.1140 0.1563 0.2083 0.1963 0.0768 0.2442 0.1905 0.2238 0.2484 0.3152 0.2754 0.2414 0.5811 0.3963 1.2832 0.9945 1.3732 1.4604 1.0698 2.0228 1.7102 1.2343 0.9437 0.5752 1.2194 0.8557 0.5465 1.0874 0.8233 1.6171 1.2000 0.7785 1.0218 1.6791 2.6576 1.0108 1.1049 1.1084 1.0215 1.2470 1.0806 0.9361 2.5134 2.3329 1.4314 1.3804 1.2399 1.1857 1.3150 1.4020 1.4270 4.1808 1.4264 1.6864 2.5274 2.8456 1.3859 1.3333 1.4123 1.3948 1.4574 3.4947 8.8869 12.7087 9.8287 5.5090 5.4181 5.6555 5.6709 6.0402 6.0780 6.1353 6.1623 6.1734 6.1976 6.2390 6.2782 6.3504 6.3970 7.9928</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.2876 0.6565 0.7306 0.2917 0.7570 3.5066 1.2640 7.7002 1.0732 0.4040 4.9382 6.7624 4.2158 2.0573 107.2844 12.7433 0.9843 5.5104 52.1316 0.8320 0.2886 6.3472 5.8452 16.3598 43.3416 47.7597 12.6791 1.0961 7.1273 7.5190 103.5260 7.3703 9.3938 8.5798 12.0844 26.4818 1.5069 19.3536 1.6900 121.4104 12.9971 0.4908 3.1872 4.4677 11.7827 13.1593 17.6229 30.6455 79.4142 14.8137 21.3168 2.6311 2.0195 5.2097 26.6953 30.1841 4.3719 3.3996 5.8649 3.8369 20.3030 23.5354 2.8007 17.3014 32.3263 1.5020 27.4600 14.0569 16.1905 6.2310 5.5684 26.3495 0.4965 232.3704 4.7933 57.9843 34.5152 30.3995 16.1999 19.9108 2.4077 8.6003 18.9022 26.1053 13.5959 13.7582 8.5507 29.7933 2.2094 10.8137</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">17 17 8 8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.04 -0.07 -0.04 0.06 0.07 -0.02 -0.07 -0.07 0.07 0.07 0.01 -0.04 -0.01 -0.05 0.01 0.00 -0.06 0.00 -0.03 -0.06 0.02 -0.01 -0.01 0.01 -0.05 -0.04 0.05 0.03 -0.01 -0.02 -0.06 -0.04 -0.19 0.02 0.05 0.21 -0.04 0.07 0.01 -0.07 0.01 -0.19 0.01 0.10 0.21 0.03 0.00 -0.01 -0.06 0.12 0.01 -0.01 -0.10 0.03 0.01 -0.08 -0.04 -0.03 -0.07 0.02 -0.04 -0.09 0.01 -0.05 -0.03 0.06 -0.05 -0.02 0.05 -0.08 -0.09 -0.34 0.06 0.07 0.37 -0.11 -0.01 -0.35 0.03 0.15 0.37 -0.01 0.00 0.02 -0.09 0.22 0.05 -0.08 0.12 -0.10 -0.03 0.05 0.06 -0.07 -0.08 0.07 -0.07 0.03 -0.01 -0.06 -0.08 0.00 0.15 0.03 0.03 -0.05 0.06 -0.02 0.00 0.06 0.00 -0.01 0.09 0.02 0.04 0.06 0.01 0.01 0.04 0.02 0.08 0.03 0.01 -0.02 0.04 -0.01 -0.07 -0.04 -0.08 0.09 0.05 0.10 0.03 -0.08 -0.01 -0.06 -0.09 -0.10 0.10 0.00 0.08 -0.03 0.00 -0.01 0.05 -0.13 -0.01 -0.01 0.13 -0.01 -0.03 0.10 0.07 0.03 0.04 0.00 0.05 0.09 0.01 0.08 0.06 0.02 0.07 -0.01 -0.01 -0.14 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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="32">17 17 8 8 7 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</array>
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                     </list>
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                             dictRef="cc:molmass">275.04798</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">-1590.296837</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1590.278346</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1590.277402</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1590.348043</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">65.896</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">148.676</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.171</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">59.934</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.002</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.299</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.930</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.896</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                  </module>
               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000198962</scalar>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.4153 2.3514 -4.4651</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.6523 -7.7607 -0.8916 10.4153 2.3514 -4.4651</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000039496 -0.000083832 -0.000060419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000033933 0.000002664 0.000014957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000257845 0.000166555 0.000189777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000095908 0.000048016 0.000060858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000048469 0.000011536 -0.000047567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000008787 0.000010280 0.000028193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000210875 -0.000138811 0.000060661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000020605 0.000074862 -0.000030754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000063545 0.000043961 0.000015704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000053763 0.000001139 -0.000001934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000001617 0.000006209 0.000026124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000037685 -0.000002184 -0.000015763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000004830 0.000001295 0.000008537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000014784 -0.000007722 -0.000026929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000093133 -0.000098346 0.000003286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000006207 -0.000011051 0.000007988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000041172 -0.000014507 -0.000057763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000003744 0.000020925 -0.000015478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000028059 -0.000000844 0.000042414</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.319477"
                        y3="-2.33554"
                        z3="-0.676395"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.562232"
                        y3="3.314694"
                        z3="1.112103"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.569854"
                        y3="-1.782287"
                        z3="-1.768208"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.203924"
                        y3="0.212199"
                        z3="-0.608614"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.048642"
                        y3="0.543154"
                        z3="-1.496545"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.481743"
                        y3="1.159597"
                        z3="0.492233"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.294604"
                        y3="0.351873"
                        z3="-0.804356"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.48094"
                        y3="2.27285"
                        z3="0.084795"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8786"
                        y3="-0.978139"
                        z3="-0.842985"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.156821"
                        y3="1.447807"
                        z3="-0.5676"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.704799"
                        y3="-0.940375"
                        z3="-0.382586"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.819496"
                        y3="-0.025315"
                        z3="0.49737"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.404165"
                        y3="1.260624"
                        z3="0.073573"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.946227"
                        y3="-1.121802"
                        z3="0.257383"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.048783"
                        y3="-1.274279"
                        z3="0.123508"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.15856"
                        y3="-0.237331"
                        z3="1.182209"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.137937"
                        y3="-0.117421"
                        z3="-2.375724"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.16081"
                        y3="1.591219"
                        z3="-1.831895"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.836583"
                        y3="0.622548"
                        z3="1.390962"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.527408"
                        y3="1.636671"
                        z3="0.778178"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.121274"
                        y3="2.79665"
                        z3="-0.815872"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.480957"
                        y3="1.844374"
                        z3="-0.143875"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.859037"
                        y3="2.45402"
                        z3="-0.890186"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.049843"
                        y3="-1.800232"
                        z3="-0.566084"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.059672"
                        y3="2.122584"
                        z3="0.246432"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.248924"
                        y3="-2.12757"
                        z3="0.574381"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.576399"
                        y3="-0.388313"
                        z3="0.49495"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.03406"
                        y3="-0.727384"
                        z3="2.165852"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.68662"
                        y3="0.717824"
                        z3="1.345091"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.818643"
                        y3="-0.887999"
                        z3="0.577832"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.997883"
                        y3="2.952535"
                        z3="1.924383"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.0398999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15Cl2NO2/c1-9-2-4-10(5-3-9)8-15(6-7-16)12(17)11(13)14/h2-5,11,16H,6-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,7,9,6,13,8,16,10,1,2,5,3,4/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s5;s8;s8;;s11s13;s12s13;s1s2s10;s13;s6;s6;s7;s7;s9;s9;s11;s12;s14;s15;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
