<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292624</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.71831"
                        y3="-0.2015"
                        z3="-2.44214"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.61287"
                        y3="0.45991"
                        z3="-1.67277"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.1478"
                        y3="1.23055"
                        z3="1.09833"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.68347"
                        y3="1.05966"
                        z3="-0.33488"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.89866"
                        y3="-0.8430"
                        z3="-0.13385"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.53837"
                        y3="-0.88572"
                        z3="0.16264"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.20811"
                        y3="-0.77812"
                        z3="0.86114"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.47675"
                        y3="0.1552"
                        z3="0.27878"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.86836"
                        y3="-2.01692"
                        z3="-0.59707"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.73771"
                        y3="0.04557"
                        z3="-0.34803"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1864"
                        y3="-0.43541"
                        z3="0.22389"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.10475"
                        y3="-2.10533"
                        z3="-1.24289"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.04783"
                        y3="-1.08253"
                        z3="-1.1184"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15013"
                        y3="-0.16129"
                        z3="-0.78401"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.60417"
                        y3="-0.36975"
                        z3="1.57802"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.46518"
                        y3="0.14043"
                        z3="-0.42946"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.92253"
                        y3="-0.0622"
                        z3="1.89835"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.87241"
                        y3="0.19715"
                        z3="0.90204"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.00709"
                        y3="2.48871"
                        z3="0.37799"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.1583"
                        y3="1.42659"
                        z3="0.99065"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.16578"
                        y3="0.16641"
                        z3="1.46234"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.08814"
                        y3="-1.62542"
                        z3="1.57964"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.60238"
                        y3="-0.6957"
                        z3="-1.10081"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.1467"
                        y3="-2.8305"
                        z3="-0.68746"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.34044"
                        y3="-2.98509"
                        z3="-1.84221"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.01944"
                        y3="-1.14243"
                        z3="-1.60776"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.89648"
                        y3="-0.5747"
                        z3="2.37677"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.22542"
                        y3="-0.02174"
                        z3="2.94633"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.90142"
                        y3="0.43555"
                        z3="1.15924"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.91863"
                        y3="2.71076"
                        z3="-0.18867"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.13373"
                        y3="2.43449"
                        z3="-0.27745"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.85216"
                        y3="3.20469"
                        z3="1.19208"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.32062"
                        y3="1.6662"
                        z3="1.65554"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.76224"
                        y3="0.60789"
                        z3="1.39128"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.77238"
                        y3="2.3084"
                        z3="0.77813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C15H15Cl2NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.0719999999998</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/C15H15Cl2NO2/c1-19-13-8-3-5-10(15(13)20-2)9-18-12-7-4-6-11(16)14(12)17/h3-8,18H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,17,9,18,15,13,7,6,16,11,10,14,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClOONC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s6;s4s8;s5;s9;s10s12;s1s11;s11;s2s14;s15;s16s17;s3;s4;s7;s7;s5;s9;s12;s13;s15;s17;s18;s19;s19;s19;s20;s20;s20;/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-22076.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=000292624.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292624</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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="35">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">14 16 8 19 10 20 7 11 23 7 8 9 21 22 10 12 24 13 14 15 13 25 26 16 17 27 18 18 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7139 1.7219 1.3915 1.4566 1.3867 1.455 1.4897 1.3973 1.022 1.5063 1.4062 1.402 1.1204 1.1174 1.4124 1.3977 1.0913 1.4008 1.4212 1.4186 1.3968 1.0903 1.0895 1.395 1.3911 1.0867 1.3935 1.4008 1.0916 1.0871 1.096 1.0933 1.0952 1.096 1.0934 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">8 10 7 7 11 7 7 8 5 5 5 6 6 21 3 3 6 6 6 12 4 4 8 5 5 14 9 9 13 10 10 12 1 1 11 11 11 17 2 2 14 15 15 18 16 16 17 3 3 3 30 30 31 4 4 4 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">19 20 11 23 23 8 9 9 6 21 22 21 22 22 6 10 10 12 24 24 8 13 13 14 15 15 13 25 25 12 26 26 11 16 16 17 27 27 14 18 18 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">113.5214 114.5578 120.0664 114.2232 117.8629 119.8754 121.1144 119.0074 110.0769 111.5337 108.4629 110.0227 109.8046 106.8672 117.5764 122.1683 120.1078 120.6378 119.3907 119.9701 123.2238 116.3047 120.2788 119.977 121.9569 117.9258 120.6474 119.7528 119.5972 119.2909 119.2555 121.4537 120.7128 119.2396 120.0472 120.6043 120.074 119.3156 119.0068 119.1814 121.8109 121.3179 119.4857 119.1965 118.2875 120.7695 120.9429 110.5081 109.3183 102.1667 111.3743 111.686 111.4104 111.0002 108.979 102.0759 111.3204 111.7274 111.3592</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">19 19 8 8 8 20 20 10 10 10 11 11 11 23 23 23 7 7 23 23 8 8 8 9 9 9 7 7 9 9 7 7 8 8 3 3 6 6 6 6 24 24 4 4 8 8 5 5 15 15 5 5 14 14 9 9 25 25 1 1 11 11 11 11 27 27 2 2 14 14 15 15 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">8 8 19 19 19 10 10 20 20 20 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">6 10 30 31 32 8 13 33 34 35 6 21 22 6 21 22 14 15 14 15 5 21 22 5 21 22 3 10 3 10 12 24 12 24 4 13 4 13 13 25 13 25 12 26 12 26 1 16 1 16 17 27 17 27 10 26 10 26 2 18 2 18 18 28 18 28 17 29 17 29 16 29 16 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">115.4546 -68.9593 55.668 -67.2515 174.6301 -61.7413 123.3011 53.5413 -69.4053 172.7261 164.0209 41.6012 -75.8243 15.5247 -106.895 135.6795 -163.4914 20.9039 -16.1095 168.2858 -120.4042 2.9029 120.2556 60.2024 -176.4905 -59.1378 -2.822 -178.5031 176.5842 0.9031 -179.8928 -0.3114 0.7086 -179.71 8.0131 -177.2218 -176.5098 -1.7447 -1.5091 179.0837 178.912 -0.4952 176.0706 -3.8973 0.9547 -179.0132 4.9732 -174.8154 -179.2472 0.9642 174.9036 -4.1959 -0.7874 -179.887 0.6623 -179.3705 -179.9296 0.0376 -0.1154 179.5328 179.6763 -0.6754 0.3065 -179.6795 179.4128 -0.5731 179.8181 -0.2503 0.1704 -179.8979 0.0168 -179.9147 -179.9972 0.0713</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 62591 LenC2= 10547 LenP2D= 32986.</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= 246 RedAO= T EigKep= 4.64D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 27 out of a maximum of 179</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00013686 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">3.44936 3.43196 2.67686 2.80616 2.67222 2.80202 2.77871 2.61579 1.92971 2.87551 2.68233 2.68153 2.09197 2.10067 2.69582 2.66723 2.07103 2.66377 2.70730 2.70162 2.66981 2.06910 2.06844 2.65308 2.66029 2.06527 2.66782 2.66877 2.06954 2.06437 2.08704 2.09026 2.07956 2.08765 2.09079 2.07960 1.99848 2.00597 2.15473 2.06345 2.06297 2.10166 2.10586 2.07564 1.93398 1.94613 1.90332 1.90757 1.90434 1.86691 2.07395 2.11170 2.09686 2.10882 2.07695 2.09740 2.12475 2.06183 2.09549 2.10379 2.13465 2.04473 2.09519 2.09640 2.09138 2.09279 2.06460 2.12570 2.05414 2.11326 2.11578 2.10857 2.08458 2.09000 2.10453 2.06376 2.11489 2.12008 2.08321 2.07989 2.06230 2.09565 2.12524 1.93261 1.91999 1.83784 1.91962 1.93244 1.91998 1.93869 1.91904 1.83745 1.91818 1.93102 1.91811 2.04173 -1.13929 1.00381 -1.12173 3.09330 -1.13522 2.05714 1.01831 -1.10882 3.10912 -2.99604 1.15811 -0.89958 0.21546 -1.91358 2.31192 3.13411 -0.00039 -0.07736 3.07132 -2.25095 -0.09951 1.93638 0.89810 3.04954 -1.19774 -0.00016 -3.10267 3.13409 0.03158 -3.13267 0.00375 0.01628 -3.13049 0.03351 3.12337 3.13516 -0.05816 -0.03801 3.12609 3.10882 -0.01026 3.12816 -0.02856 0.03646 -3.12027 0.00746 -3.13134 -3.14086 0.00352 3.12691 -0.02347 -0.00783 3.12499 0.01127 -3.11464 3.13042 0.00451 0.00250 -3.13647 3.14121 0.00224 0.00656 -3.13991 -3.12622 0.01049 3.14043 0.00180 -0.00373 3.14083 -0.00064 3.13793 -3.13737 0.00120</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00006 0.00018 0.00011 0.00011 0.00002 -0.00005 0.00012 0.00020 0.00009 0.00007 -0.00001 -0.00004 0.00009 -0.00007 -0.00009 -0.00004 -0.00001 0.00005 0.00027 -0.00038 -0.00010 -0.00002 -0.00002 -0.00002 -0.00004 0.00007 -0.00017 -0.00008 -0.00004 0.00000 -0.00011 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00031 -0.00013 0.00007 -0.00002 -0.00006 -0.00017 0.00017 0.00001 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00001 -0.00009 0.00015 -0.00006 0.00004 0.00001 -0.00004 -0.00018 0.00012 0.00006 0.00037 -0.00033 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00021 -0.00018 -0.00003 0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00008 -0.00005 -0.00003 -0.00004 0.00001 0.00002 0.00004 -0.00005 0.00017 -0.00002 -0.00007 -0.00006 -0.00011 0.00004 0.00013 0.00000 -0.00004 -0.00001 0.00002 -0.00008 -0.00001 0.00003 0.00003 0.00013 0.00005 -0.00001 0.00004 -0.00004 0.00002 -0.00002 -0.00001 0.00011 0.00006 0.00008 0.00006 -0.00003 -0.00003 -0.00011 -0.00008 -0.00004 -0.00002 -0.00006 -0.00003 -0.00001 -0.00006 0.00003 -0.00008 0.00002 -0.00009 -0.00002 -0.00008 -0.00001 0.00007 0.00015 -0.00004 0.00005 0.00007 0.00002 0.00000 -0.00004 0.00002 0.00005 -0.00005 -0.00002 -0.00002 -0.00003 0.00006 0.00005 0.00005 0.00002 -0.00003 -0.00007 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00004 0.00000 0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="169">-0.00014 -0.00008 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00003 0.00004 0.00000 -0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00008 -0.00002 -0.00004 0.00000 0.00000 -0.00003 -0.00005 -0.00005 0.00000 -0.00003 -0.00005 0.00000 0.00010 0.00001 0.00007 -0.00005 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00009 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00007 0.00006 0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00006 0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00006 -0.00005 0.00000 -0.00005 0.00003 -0.00001 0.00000 0.00004 0.00004 0.00000 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">-0.00014 -0.00008 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00003 0.00004 0.00000 -0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00008 -0.00002 -0.00004 0.00000 0.00000 -0.00003 -0.00005 -0.00005 0.00000 -0.00003 -0.00005 0.00000 0.00010 0.00001 0.00007 -0.00005 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00009 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00007 0.00006 0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00006 0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00006 -0.00005 0.00000 -0.00005 0.00003 -0.00001 0.00000 0.00004 0.00004 0.00000 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">3.44922 3.43189 2.67684 2.80619 2.67224 2.80203 2.77869 2.61580 1.92969 2.87552 2.68238 2.68150 2.09201 2.10068 2.69577 2.66717 2.07102 2.66378 2.70730 2.70164 2.66979 2.06910 2.06841 2.65312 2.66021 2.06525 2.66779 2.66877 2.06953 2.06434 2.08699 2.09021 2.07956 2.08761 2.09074 2.07960 1.99857 2.00598 2.15481 2.06340 2.06294 2.10169 2.10583 2.07564 1.93401 1.94615 1.90328 1.90756 1.90433 1.86691 2.07397 2.11170 2.09684 2.10883 2.07696 2.09739 2.12474 2.06183 2.09550 2.10375 2.13474 2.04468 2.09520 2.09639 2.09138 2.09279 2.06462 2.12568 2.05408 2.11332 2.11579 2.10860 2.08460 2.08996 2.10458 2.06370 2.11490 2.12012 2.08318 2.07988 2.06226 2.09568 2.12524 1.93261 1.91998 1.83788 1.91962 1.93243 1.91997 1.93868 1.91906 1.83748 1.91818 1.93099 1.91810 2.04173 -1.13931 1.00381 -1.12173 3.09331 -1.13519 2.05715 1.01832 -1.10881 3.10911 -2.99603 1.15809 -0.89959 0.21543 -1.91364 2.31187 3.13411 -0.00044 -0.07733 3.07130 -2.25095 -0.09947 1.93642 0.89810 3.04959 -1.19771 -0.00018 -3.10267 3.13408 0.03159 -3.13268 0.00374 0.01626 -3.13050 0.03352 3.12340 3.13515 -0.05815 -0.03800 3.12610 3.10882 -0.01027 3.12817 -0.02855 0.03645 -3.12027 0.00744 -3.13136 -3.14085 0.00354 3.12694 -0.02346 -0.00784 3.12496 0.01128 -3.11465 3.13043 0.00451 0.00250 -3.13647 3.14120 0.00223 0.00656 -3.13991 -3.12621 0.01051 3.14041 0.00181 -0.00374 3.14084 -0.00063 3.13792 -3.13735 0.00120</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">0.000377 0.000088 0.000548 0.000137</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.647379e-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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">14 16 8 19 10 20 7 11 23 7 8 9 21 22 10 12 24 13 14 15 13 25 26 16 17 27 18 18 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8253 1.8161 1.4165 1.485 1.4141 1.4828 1.4704 1.3842 1.0212 1.5217 1.4194 1.419 1.107 1.1116 1.4266 1.4114 1.0959 1.4096 1.4326 1.4296 1.4128 1.0949 1.0946 1.404 1.4078 1.0929 1.4118 1.4123 1.0952 1.0924 1.1044 1.1061 1.1005 1.1047 1.1064 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">8 10 7 7 11 7 7 8 5 5 5 6 6 21 3 3 6 6 6 12 4 4 8 5 5 14 9 9 13 10 10 12 1 1 11 11 11 17 2 2 14 15 15 18 16 16 17 3 3 3 30 30 31 4 4 4 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">19 20 11 23 23 8 9 9 6 21 22 21 22 22 6 10 10 12 24 24 8 13 13 14 15 15 13 25 25 12 26 26 11 16 16 17 27 27 14 18 18 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">114.5043 114.9336 123.457 118.227 118.1992 120.4161 120.657 118.9255 110.8091 111.5052 109.052 109.2956 109.1108 106.9659 118.8288 120.9916 120.141 120.8265 119.0006 120.1722 121.7391 118.1342 120.0628 120.5382 122.3064 117.1542 120.0455 120.115 119.827 119.908 118.2927 121.7934 117.6937 121.0811 121.225 120.8124 119.4374 119.7482 120.5809 118.2447 121.1742 121.4714 119.3591 119.1689 118.1611 120.0717 121.767 110.7301 110.0072 105.3008 109.986 110.7207 110.0067 111.079 109.9531 105.2781 109.9034 110.6392 109.8996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">19 19 8 8 8 20 20 10 10 10 11 11 11 23 23 23 7 7 23 23 8 8 8 9 9 9 7 7 9 9 7 7 8 8 3 3 6 6 6 6 24 24 4 4 8 8 5 5 15 15 5 5 14 14 9 9 25 25 1 1 11 11 11 11 27 27 2 2 14 14 15 15 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">8 8 19 19 19 10 10 20 20 20 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">6 10 30 31 32 8 13 33 34 35 6 21 22 6 21 22 14 15 14 15 5 21 22 5 21 22 3 10 3 10 12 24 12 24 4 13 4 13 13 25 13 25 12 26 12 26 1 16 1 16 17 27 17 27 10 26 10 26 2 18 2 18 18 28 18 28 17 29 17 29 16 29 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">116.9824 -65.2766 57.514 -64.2706 177.2333 -65.0434 117.8657 58.345 -63.5309 178.1393 -171.6603 66.3548 -51.5421 12.3449 -109.64 132.4631 179.5715 -0.0224 -4.4326 175.9735 -128.9702 -5.7016 110.9467 51.4574 174.726 -68.6257 -0.0094 -177.7702 179.5703 1.8095 -179.4887 0.2146 0.9326 -179.364 1.9199 178.9559 179.6315 -3.3326 -2.178 179.1119 178.1221 -0.588 179.2306 -1.6365 2.0891 -178.778 0.4277 -179.4125 -179.958 0.2018 179.1586 -1.3445 -0.4484 179.0485 0.646 -178.4557 179.3598 0.2581 0.1432 -179.7065 179.9779 0.1282 0.3761 -179.9034 -179.1193 0.6013 179.9331 0.1034 -0.2137 179.9566 -0.0368 179.7899 -179.7578</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="2.718313"
                                 y3="-0.201497"
                                 z3="-2.442137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.61287"
                                 y3="0.459905"
                                 z3="-1.672774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.147797"
                                 y3="1.230554"
                                 z3="1.098327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.683469"
                                 y3="1.059657"
                                 z3="-0.334884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.898656"
                                 y3="-0.843004"
                                 z3="-0.133849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.538374"
                                 y3="-0.885717"
                                 z3="0.16264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.208107"
                                 y3="-0.778116"
                                 z3="0.861138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.476746"
                                 y3="0.1552"
                                 z3="0.278778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.868359"
                                 y3="-2.016922"
                                 z3="-0.597069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.737709"
                                 y3="0.045572"
                                 z3="-0.348028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.186403"
                                 y3="-0.435405"
                                 z3="0.223887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.104749"
                                 y3="-2.105332"
                                 z3="-1.242886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.047825"
                                 y3="-1.082529"
                                 z3="-1.118395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.150134"
                                 y3="-0.161289"
                                 z3="-0.784007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.604169"
                                 y3="-0.369753"
                                 z3="1.578019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.465185"
                                 y3="0.140425"
                                 z3="-0.429456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.922531"
                                 y3="-0.062195"
                                 z3="1.898352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.872414"
                                 y3="0.197145"
                                 z3="0.902036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.007092"
                                 y3="2.488705"
                                 z3="0.377987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.158297"
                                 y3="1.426588"
                                 z3="0.990651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.165781"
                                 y3="0.166406"
                                 z3="1.462338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.088143"
                                 y3="-1.625418"
                                 z3="1.579635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.602384"
                                 y3="-0.695699"
                                 z3="-1.100808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.1467"
                                 y3="-2.830503"
                                 z3="-0.687462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.340438"
                                 y3="-2.985087"
                                 z3="-1.842214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.01944"
                                 y3="-1.142427"
                                 z3="-1.607764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.896475"
                                 y3="-0.574699"
                                 z3="2.376772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.225424"
                                 y3="-0.021744"
                                 z3="2.94633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.901424"
                                 y3="0.435551"
                                 z3="1.159237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.918633"
                                 y3="2.710762"
                                 z3="-0.188672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.133733"
                                 y3="2.434493"
                                 z3="-0.277449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.852155"
                                 y3="3.204692"
                                 z3="1.192077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.320615"
                                 y3="1.666195"
                                 z3="1.655542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.762237"
                                 y3="0.607886"
                                 z3="1.39128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.772383"
                                 y3="2.308402"
                                 z3="0.778125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H15Cl2NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.0719999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15Cl2NO2/c1-19-13-8-3-5-10(15(13)20-2)9-18-12-7-4-6-11(16)14(12)17/h3-8,18H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,17,9,18,15,13,7,6,16,11,10,14,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClOONC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s6;s4s8;s5;s9;s10s12;s1s11;s11;s2s14;s15;s16s17;s3;s4;s7;s7;s5;s9;s12;s13;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.067219 0.000000 6.185845 8.276524 0.000000 7.798551 10.400204 2.917693 0.000000 3.008467 5.127346 3.885714 5.900903 0.000000 5.037103 7.504647 2.392804 3.731438 2.455371 0.000000 4.450623 6.468167 2.802394 4.983648 1.489676 1.506349 0.000000 5.875308 8.327262 1.391494 2.462570 3.544011 1.406250 2.521298 0.000000 5.266650 7.953653 3.674038 4.178388 3.041222 1.402024 2.533268 2.419784 0.000000 6.791653 9.453039 2.454373 1.386724 4.725603 2.442367 3.820816 1.412421 2.794704 0.000000 2.728612 4.017409 4.724971 7.052842 1.397285 3.752399 2.501443 4.700722 4.429025 5.971058 0.000000 6.242663 9.097369 4.186308 3.651572 4.341738 2.432385 3.818240 2.796400 1.397697 2.414083 5.739022 0.000000 6.950477 9.798748 3.724824 2.367888 5.049196 2.824381 4.330664 2.439745 2.427950 1.400803 6.409843 1.396788 0.000000 1.713908 2.690884 5.792105 7.940891 2.440613 4.837669 3.790087 5.735107 5.353839 6.904727 1.421185 6.566082 7.264373 0.000000 4.025294 4.506470 5.037089 7.668903 2.462363 4.407968 2.930798 5.270607 5.239053 6.640901 1.418630 6.600112 7.213024 2.433249 0.000000 2.686886 1.721943 6.874157 9.195205 3.711421 6.119335 4.934471 6.977981 6.692983 8.203847 2.439526 7.937820 8.627954 1.395026 2.784532 0.000000 4.506594 3.985320 6.257805 8.961536 3.726033 5.788987 4.318625 6.604622 6.601704 7.983553 2.440750 7.963947 8.583031 2.793111 1.391145 2.398795 0.000000 3.997819 2.692019 7.098579 9.674130 4.236239 6.543508 5.173442 7.375660 7.251719 8.701715 2.841595 8.575385 9.235279 2.436691 2.433775 1.393529 1.400779 0.000000 6.125336 8.147728 1.456582 3.116626 4.450352 3.413619 3.760572 2.382365 4.612012 3.080752 5.114642 4.993722 4.376924 5.913517 5.556491 6.932298 6.631669 7.270040 0.000000 8.745037 11.137610 3.018797 1.455041 6.565229 4.374494 5.420505 3.051869 5.020190 2.391095 7.615744 4.656201 3.460765 8.642962 7.989225 9.812356 9.246720 10.106164 3.381352 0.000000 4.868087 6.580872 2.278882 4.943421 2.167890 2.163375 1.120426 2.596440 3.450630 4.006332 2.725565 4.595276 4.826001 4.018550 2.823734 5.002540 4.117847 5.069348 3.155838 5.170664 0.000000 5.106701 6.886820 3.553929 5.656150 2.126493 2.158287 1.117385 3.250885 2.839099 4.452800 2.903058 4.158949 4.822155 4.268128 2.970731 5.280856 4.316336 5.328039 4.695991 5.947109 1.797337 0.000000 2.553538 5.173735 4.013744 5.622113 1.022001 2.493041 2.124364 3.479702 2.846744 4.466830 2.081270 3.968638 4.666304 2.622401 3.359985 4.008871 4.518812 4.800178 4.374543 6.485657 2.811231 2.919928 0.000000 4.992883 7.582177 4.547903 5.269382 2.905189 2.158304 2.737044 3.408382 1.091273 3.885917 4.204358 2.160631 3.414329 5.059329 5.025606 6.355016 6.328275 6.922636 5.492671 6.085376 3.816452 2.777139 2.790616 0.000000 6.694531 9.594707 5.276438 4.520590 5.047470 3.416757 4.689385 3.886640 2.157486 3.402251 6.427723 1.090281 2.155003 7.156896 7.340049 8.525987 8.676742 9.225424 6.055535 5.549109 5.561512 4.912756 4.619180 2.483915 0.000000 7.839282 10.752568 4.604378 2.565594 6.106221 3.913828 5.420067 3.421720 3.422800 2.154324 7.468534 2.174020 1.089544 8.269410 8.298533 9.643248 9.665330 10.292829 5.118844 3.656621 5.890380 5.891560 5.662285 4.323734 2.503879 0.000000 4.902712 5.592926 4.609718 7.302045 2.714931 4.098451 2.601498 4.905038 5.009762 6.289141 2.176781 6.360582 6.914390 3.425360 1.086665 3.870993 2.143933 3.409810 5.349525 7.462995 2.374516 2.382886 3.712529 4.872278 7.143883 8.001795 0.000000 5.598149 4.846970 6.752874 9.555321 4.607533 6.458850 4.957451 7.215693 7.326022 8.617936 3.426429 8.696109 9.278680 3.884731 2.149850 3.388173 1.091622 2.155376 7.193260 9.694151 4.638999 4.800676 5.473569 7.067764 9.431533 10.366446 2.460520 0.000000 4.848497 2.846778 8.088615 10.708028 5.323012 7.621650 6.236042 8.428970 8.334792 9.764057 3.928718 9.661130 10.318902 3.420820 3.419910 2.161904 2.170267 1.087130 8.207948 11.105314 6.080731 6.348168 5.870890 7.984576 10.301528 11.375921 4.306113 2.492348 0.000000 6.733091 8.947372 2.107503 2.421192 5.215741 3.868229 4.541071 2.635274 4.860130 2.792762 6.010821 4.933636 4.065528 6.740403 6.565981 7.822108 7.671146 8.258833 1.096047 2.838309 4.096068 5.471841 4.983325 5.839020 5.945992 4.612405 6.368754 8.266340 9.207977 0.000000 5.145151 7.166769 2.090587 3.807112 3.859173 3.373604 3.531858 2.703377 4.522934 3.534489 4.417121 5.042518 4.644197 5.034501 5.027770 6.052581 6.044284 6.516956 1.093294 4.338325 3.017948 4.585291 3.672890 5.280953 6.057217 5.446358 5.028149 6.719108 7.453407 1.808335 0.000000 6.760090 8.453865 1.998353 3.866410 5.070393 4.229615 4.321478 3.244015 5.519652 3.988393 5.522468 5.974478 5.342238 6.344890 5.725769 7.206101 6.672209 7.372197 1.095165 3.759362 3.485410 5.156734 5.147342 6.360339 7.052324 6.063683 5.453396 7.101004 8.233299 1.813232 1.807994 0.000000 8.356181 10.545470 2.285040 2.112190 6.061253 4.059788 4.849583 2.752896 4.965196 2.642062 6.986247 4.909545 3.914668 8.068655 7.218291 9.157809 8.425897 9.340110 2.767862 1.095994 4.421464 5.362303 6.116529 5.981948 5.901650 4.361867 6.647856 8.806251 10.307807 2.541220 3.805648 2.945347 0.000000 9.341837 11.781485 3.679363 2.085061 6.985599 4.645581 5.748949 3.498148 5.099552 2.727655 8.101367 4.621972 3.477813 9.206186 8.425402 10.398738 9.721155 10.653819 4.320342 1.093398 5.614292 6.100694 6.958321 6.119385 5.406482 3.551001 7.811887 10.127585 11.667242 3.873554 5.248257 4.698066 1.807796 0.000000 9.421337 11.791855 3.794985 1.995968 7.434098 5.339293 6.363541 3.968230 5.986734 3.244768 8.436701 5.539116 4.250800 9.388873 8.830570 10.534048 10.043206 10.852855 3.790783 1.095383 6.040719 6.959019 7.293330 7.067760 6.387610 4.262348 8.347414 10.492228 11.829226 3.039816 4.758908 4.042633 1.813814 1.807710 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6226198 0.1197768 0.1141342</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.96650 -9.96585 -9.96001 -9.95934 -9.95702 -9.94712 -9.94258 -9.94065 -9.92402 -9.91129 -9.91035 -9.90952 -9.90903 -9.90371 -9.90353 -9.19691 -9.18520 -7.02215 -7.01064 -7.00862 -7.00832 -6.99712 -6.99629 -0.99066 -0.96971 -0.87443 -0.84061 -0.79861 -0.79156 -0.76104 -0.71592 -0.69535 -0.67229 -0.66111 -0.64780 -0.62403 -0.62313 -0.55907 -0.55835 -0.54327 -0.53066 -0.49479 -0.48103 -0.46486 -0.46031 -0.45101 -0.43652 -0.42493 -0.42288 -0.41614 -0.40798 -0.40059 -0.39931 -0.39423 -0.39318 -0.38327 -0.37463 -0.36975 -0.34916 -0.34161 -0.33425 -0.33031 -0.32405 -0.31063 -0.30877 -0.30188 -0.29360 -0.28854 -0.26527 -0.26072 -0.25734 -0.23573 -0.21948 -0.21247 -0.20951 -0.17722</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.04792 -0.04070 -0.03821 -0.02578 -0.00274 0.03067 0.05703 0.06240 0.07749 0.08090 0.09601 0.09655 0.10453 0.11086 0.12370 0.12549 0.13132 0.13534 0.14303 0.14871 0.15248 0.15696 0.15924 0.16518 0.16888 0.18445 0.18787 0.19659 0.20069 0.20566 0.21026 0.22401 0.22723 0.23841 0.24144 0.24765 0.25858 0.26785 0.27668 0.27924 0.28609 0.29015 0.30111 0.30887 0.31522 0.32352 0.32968 0.33579 0.33875 0.34972 0.35401 0.35851 0.36205 0.36847 0.37479 0.38130 0.39247 0.39388 0.39634 0.39820 0.39998 0.41006 0.41455 0.41774 0.42118 0.43299 0.43741 0.44252 0.46979 0.47884 0.48103 0.48817 0.50725 0.51512 0.52181 0.53715 0.53830 0.55024 0.57162 0.59994 0.60437 0.61576 0.62067 0.63191 0.63684 0.64195 0.65174 0.68184 0.69137 0.69800 0.72023 0.72675 0.73084 0.73650 0.77607 0.79152 0.81563 0.82331 0.84268 0.84673 0.87894 0.89389 0.90285 0.91541 0.92179 0.93397 0.94230 0.95524 0.96627 0.97312 0.98059 0.99995 1.01244 1.02103 1.05044 1.08060 1.10292 1.11434 1.12119 1.12726 1.13502 1.14368 1.15699 1.16530 1.17270 1.18814 1.19213 1.21476 1.23933 1.25171 1.29676 1.35706 1.44495 1.45667 1.53724 1.72674 1.76736 5.85339 5.87180 5.88877 5.89415 5.92037 5.96715 8.78620 8.98060 22.25415 22.32836 22.51890 22.53679 22.54474 22.54928 22.57865 22.58491 22.63200 22.65175 22.66553 22.68269 22.69628 22.79244 22.79639 31.54228 41.54812 41.57021 217.69390 217.91086</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0515 4.1291 -0.0775 -0.7199 5.7902 3.8206</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-222.3113 25.7104 97.6360 -79.6855 15.6870 92.9299 -44.7900 -1.6534 23.4745 -17.7338</array>
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                  </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="2.843874"
                                 y3="-0.595418"
                                 z3="-2.51856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.001426"
                                 y3="-0.560003"
                                 z3="-1.668239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.367126"
                                 y3="1.477553"
                                 z3="1.082021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-4.90852"
                                 y3="0.932398"
                                 z3="-0.204417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.97927"
                                 y3="-0.389736"
                                 z3="-0.159149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.463277"
                                 y3="-0.568692"
                                 z3="0.104092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.13415"
                                 y3="-0.308905"
                                 z3="0.797895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.546639"
                                 y3="0.334139"
                                 z3="0.265357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.643752"
                                 y3="-1.719587"
                                 z3="-0.706118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.804678"
                                 y3="0.06049"
                                 z3="-0.349086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.311436"
                                 y3="-0.36286"
                                 z3="0.215912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.871587"
                                 y3="-1.958542"
                                 z3="-1.35993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.955452"
                                 y3="-1.071215"
                                 z3="-1.17583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.347149"
                                 y3="-0.455054"
                                 z3="-0.769612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.718541"
                                 y3="-0.252435"
                                 z3="1.581902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.702678"
                                 y3="-0.441513"
                                 z3="-0.404322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.0827"
                                 y3="-0.245708"
                                 z3="1.929493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.094055"
                                 y3="-0.339199"
                                 z3="0.948231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.487979"
                                 y3="2.772021"
                                 z3="0.364498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.434662"
                                 y3="1.050901"
                                 z3="1.176785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.169069"
                                 y3="0.678405"
                                 z3="1.297395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.015704"
                                 y3="-1.070098"
                                 z3="1.594041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.758913"
                                 y3="-0.40714"
                                 z3="-1.156099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.811455"
                                 y3="-2.422944"
                                 z3="-0.822981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.993363"
                                 y3="-2.84284"
                                 z3="-1.993998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.927585"
                                 y3="-1.242332"
                                 z3="-1.648861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.959426"
                                 y3="-0.164073"
                                 z3="2.363151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.367809"
                                 y3="-0.161624"
                                 z3="2.983532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.154061"
                                 y3="-0.331038"
                                 z3="1.21224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.472327"
                                 y3="2.854808"
                                 z3="-0.129397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.679876"
                                 y3="2.866213"
                                 z3="-0.384896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.374885"
                                 y3="3.545205"
                                 z3="1.139349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.651338"
                                 y3="1.403395"
                                 z3="1.871473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.827343"
                                 y3="0.073857"
                                 z3="1.516351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.254381"
                                 y3="1.782374"
                                 z3="1.113075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H15Cl2NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.0719999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15Cl2NO2/c1-19-13-8-3-5-10(15(13)20-2)9-18-12-7-4-6-11(16)14(12)17/h3-8,18H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,17,9,18,15,13,7,6,16,11,10,14,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClOONC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s6;s4s8;s5;s9;s10s12;s1s11;s11;s2s14;s15;s16s17;s3;s4;s7;s7;s5;s9;s12;s13;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.270235 0.000000 6.664527 9.041473 0.000000 8.233413 11.108419 2.900138 0.000000 3.014278 5.246751 4.028107 6.034581 0.000000 5.042872 7.672224 2.441395 3.770696 2.463200 0.000000 4.466496 6.617413 2.873734 5.033893 1.470432 1.521653 0.000000 6.137743 8.809523 1.416531 2.481348 3.624394 1.419430 2.552882 0.000000 4.968651 7.792244 3.733955 4.235970 2.991309 1.419004 2.555578 2.444741 0.000000 7.024249 9.913872 2.474406 1.414079 4.808840 2.466455 3.863262 1.426564 2.822366 0.000000 2.795516 4.147882 5.101589 7.347253 1.384217 3.781973 2.514459 4.908069 4.281864 6.156727 0.000000 5.988908 8.987843 4.245510 3.720463 4.328063 2.461379 3.856303 2.829052 1.411435 2.443145 5.647407 0.000000 6.946952 9.982146 3.757244 2.422074 5.084245 2.846343 4.367958 2.456989 2.446421 1.409608 6.458529 1.412802 0.000000 1.825324 2.804235 6.310028 8.390503 2.446176 4.890446 3.820716 6.035786 5.148997 7.182705 1.432640 6.425078 7.339799 0.000000 4.116689 4.629832 5.395068 7.922552 2.464786 4.446520 2.959004 5.458890 5.139764 6.810215 1.429635 6.543295 7.267577 2.442502 0.000000 2.819369 1.816115 7.474902 9.710959 3.731830 6.188187 4.985761 7.321386 6.480874 8.522333 2.471622 7.783576 8.715215 1.403951 2.813829 0.000000 4.630568 4.089495 6.729644 9.315769 3.743587 5.847587 4.366501 6.859571 6.473872 8.215620 2.467279 7.881384 8.656581 2.805357 1.407762 2.422685 0.000000 4.140966 2.778127 7.680346 10.148747 4.261490 6.615424 5.230454 7.700643 7.073923 9.001680 2.877468 8.449931 9.324219 2.452772 2.460108 1.411752 1.412252 0.000000 6.933998 9.343683 1.484954 3.093040 4.721518 3.504024 3.901339 2.440602 4.693984 3.097628 5.734452 5.049657 4.392784 6.763795 6.143066 7.913497 7.397954 8.216305 0.000000 9.214125 11.894255 3.098514 1.482764 6.708106 4.421047 5.485259 3.112094 5.058847 2.442549 7.932467 4.696917 3.496603 9.120119 8.266652 10.367877 9.634727 10.622547 3.507849 0.000000 5.026128 6.957273 2.348719 4.978187 2.140357 2.157358 1.107023 2.614662 3.455304 4.038610 2.899438 4.617193 4.849197 4.233324 3.047245 5.280528 4.396712 5.371956 3.260501 5.280130 0.000000 5.013716 6.836047 3.525702 5.611811 2.113060 2.158411 1.111629 3.209810 2.909701 4.432752 2.769441 4.225131 4.841722 4.130817 2.823836 5.133838 4.163244 5.171163 4.747850 5.863381 1.783088 0.000000 2.497761 5.269687 4.281749 5.900835 1.021161 2.559747 2.150651 3.673786 2.774491 4.657930 2.072366 3.953343 4.760948 2.617371 3.370567 4.014926 4.538116 4.819365 4.791825 6.777065 2.838871 2.924917 0.000000 4.424508 7.113393 4.611184 5.331686 2.789499 2.173151 2.748662 3.434654 1.095940 3.918087 3.882742 2.179020 3.440406 4.601024 4.791184 5.874266 6.022394 6.508013 5.586457 6.118881 3.811433 2.890740 2.576914 0.000000 6.276895 9.285672 5.340399 4.595960 5.016594 3.451796 4.731870 3.923957 2.177563 3.434137 6.258985 1.094922 2.175700 6.884965 7.219634 8.217207 8.497621 8.962771 6.111021 5.583460 5.586508 5.007108 4.551295 2.511637 0.000000 7.846684 10.950308 4.627249 2.610791 6.151187 3.940567 5.462135 3.437789 3.449651 2.155848 7.526903 2.196262 1.094569 8.358475 8.359484 9.743313 9.745928 10.392007 5.110804 3.674278 5.917189 5.914574 5.768589 4.361014 2.534158 0.000000 4.979901 5.722467 4.801593 7.413727 2.715442 4.120917 2.618027 4.995356 4.982262 6.374289 2.184963 6.357684 6.952200 3.438699 1.092893 3.906573 2.168644 3.443627 5.691632 7.586579 2.525094 2.278260 3.726317 4.788707 7.119738 8.042997 0.000000 5.725694 4.946351 7.187628 9.869660 4.627166 6.516014 5.006629 7.446062 7.223547 8.828659 3.453822 8.631537 9.349028 3.900505 2.166310 3.415850 1.095151 2.168276 7.903634 10.041065 4.912430 4.657985 5.497359 6.813801 9.281788 10.441807 2.487003 0.000000 4.994608 2.893593 8.711980 11.224255 5.353748 7.701189 6.301886 8.777313 8.149482 10.087989 3.969818 9.525080 10.414077 3.438296 3.456244 2.175314 2.193689 1.092420 9.221307 11.670884 6.403765 6.194466 5.892575 7.552259 10.013216 11.481256 4.352865 2.521285 0.000000 7.583308 10.187295 2.141455 2.400820 5.508600 3.976323 4.691735 2.714130 4.959978 2.822575 6.627559 5.004342 4.091709 7.607254 7.135149 8.818845 8.422035 9.205752 1.104413 2.968324 4.205232 5.526435 5.440387 5.951131 6.014094 4.605768 6.695550 8.958623 10.228243 0.000000 6.082740 8.508133 2.133666 3.767805 4.209896 3.476290 3.724195 2.754179 4.597178 3.519680 5.168989 5.064497 4.615968 6.037366 5.739367 7.188770 6.946058 7.611704 1.106117 4.453383 3.146290 4.720775 4.154189 5.377848 6.075174 5.387519 5.475301 7.555699 8.610681 1.810605 0.000000 7.600033 9.741555 2.068461 3.879662 5.331062 4.339001 4.471202 3.332313 5.626575 4.050060 6.171492 6.065010 5.400887 7.237947 6.368746 8.268540 7.529659 8.420819 1.100453 3.947808 3.620655 5.217536 5.541733 6.474091 7.141953 6.100074 5.834612 7.912365 9.368752 1.814041 1.807593 0.000000 8.913240 11.395872 2.417924 2.144131 6.248400 4.144454 4.948690 2.855290 5.044063 2.729671 7.371619 4.991203 3.986728 8.625831 7.559150 9.802069 8.888551 9.942923 2.970561 1.104735 4.576671 5.289274 6.458719 6.053565 5.976726 4.412361 6.811822 9.221224 10.963554 2.738639 4.007571 3.210233 0.000000 9.587410 12.266343 3.759269 2.131284 7.025112 4.631676 5.751099 3.520760 5.065397 2.751582 8.253580 4.597840 3.473183 9.469776 8.552362 10.716153 9.923798 10.943963 4.445020 1.106399 5.694689 5.954483 7.124052 6.071706 5.372254 3.544077 7.836291 10.302873 11.992100 3.998533 5.349156 4.910382 1.810185 0.000000 10.080719 12.783866 3.899311 2.066297 7.659133 5.431411 6.475338 4.069811 6.068862 3.332242 8.875817 5.617250 4.320546 10.036929 9.212686 11.282965 10.565742 11.546222 3.965545 1.100477 6.187385 6.905207 7.689565 7.145519 6.456062 4.305522 8.533345 10.959409 12.587524 3.230119 4.934036 4.261308 1.813432 1.806660 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6572597 0.1112267 0.1033730</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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 62591 LenC2= 10378 LenP2D= 32355.</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= 246 RedAO= T EigKep= 5.05D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.35163003666</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.40521022377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053580187110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.59873030458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193520080814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.62617213136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027441826783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66185707523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035684943865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66307839822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001221322991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66311769174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039293521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66315465231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036960571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66322553469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070882384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66322452759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001007103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66322623487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001707283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66322630489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66322633729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66322633826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66322633838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.66322633843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1704.66322634</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.699277727357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.485617694653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.346470641182e+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=469255379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203120 IEndB=      203120 NGot=   939524096 MDV=   477803206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803206 LenY=   477742249</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=  30381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.34252408e+00 2.44258214e-01 8.91838858e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.020445423 -0.003349161 -0.047826498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034817238 0.009482643 -0.030398413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002032824 0.000075187 0.009512358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001169514 0.006844832 -0.007100769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005933909 0.009963241 0.008389576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003153011 -0.001005048 0.004819092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009958963 -0.002483534 0.007650864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000431890 -0.009859649 0.002103841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006925815 -0.007787642 -0.002233393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118536 -0.005258091 -0.009945424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007777098 -0.008880013 -0.004772855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002560464 -0.010986077 -0.007229354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001414812 -0.000788668 -0.002525758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007426148 0.000041057 0.038232634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008943932 -0.001710828 0.000774432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015390017 -0.003210899 0.017767704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006660939 0.002415774 0.008949799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005343312 0.000509536 0.009353107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018006 0.007034646 0.008842077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005745463 0.010068739 -0.002151933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031743 -0.006373023 -0.005602411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000875339 0.003393063 -0.002481645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002883268 -0.000704823 -0.002390440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002269863 -0.002079048 0.000088166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000789587 -0.003023984 -0.001585356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002893458 0.001428673 -0.000806411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003591334 -0.001257135 0.002183842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000546018 0.000056654 0.002349799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003921123 0.000861630 -0.000266673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002826297 0.003858317 -0.004141358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005683615 0.003058744 -0.005977170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001641512 0.008993831 -0.003005522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001300556 0.001279219 0.005583036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004990840 -0.003946193 0.006203282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004586905 0.003338028 0.007637774</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047826498</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009512523</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">-1704.68197233044</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68197283949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000509056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68197733520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004495706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68197762837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000293174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68197750953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000118840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68197787593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000366391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68197788529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68197788559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68197788567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68197788559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000080</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">-1704.68197789</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.698217134617e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.409842145805e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.309276414037e+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=469255379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203120 IEndB=      203120 NGot=   939524096 MDV=   477803206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803206 LenY=   477742249</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=  30381 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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-100.712888 -100.702436 -18.793034 -18.789301 -14.022508 -9.971894 -9.971563 -9.970497 -9.967841 -9.967429 -9.949071 -9.947389 -9.945625 -9.931451 -9.917859 -9.916519 -9.916334 -9.916268 -9.910534 -9.910134 -9.191759 -9.181410 -7.017498 -7.007468 -7.003689 -7.003567 -6.993394 -6.992822 -0.973991 -0.953012 -0.874383 -0.818152 -0.788034 -0.773815 -0.755105 -0.714590 -0.690687 -0.673018 -0.664403 -0.645048 -0.626807 -0.621629 -0.561085 -0.557530 -0.543906 -0.530760 -0.494525 -0.478021 -0.462052 -0.456304 -0.448056 -0.436168 -0.420471 -0.419312 -0.409575 -0.404439 -0.402080 -0.399658 -0.389557 -0.387443 -0.381661 -0.375089 -0.364180 -0.348546 -0.341979 -0.335497 -0.331992 -0.324199 -0.307191 -0.304286 -0.295229 -0.291590 -0.284640 -0.262335 -0.261088 -0.259049 -0.236418 -0.219603 -0.217651 -0.211706 -0.178469 -0.052262 -0.047742 -0.044507 -0.043550 -0.029398 0.018554 0.020910 0.046878 0.073298 0.080502 0.090630 0.094877 0.099902 0.107311 0.118666 0.120642 0.129332 0.130709 0.140495 0.143569 0.151661 0.153325 0.155936 0.159866 0.165089 0.173201 0.188133 0.189288 0.193276 0.204522 0.208584 0.222062 0.224504 0.232053 0.236155 0.240314 0.251279 0.261690 0.272107 0.274331 0.278304 0.284877 0.292952 0.298348 0.309566 0.316790 0.324340 0.334261 0.335406 0.342929 0.349365 0.350183 0.357270 0.368517 0.371426 0.375988 0.382481 0.389319 0.391188 0.393817 0.398559 0.404077 0.408761 0.413580 0.419978 0.426840 0.429663 0.436972 0.458786 0.468566 0.474417 0.485576 0.500014 0.510805 0.515880 0.529731 0.530735 0.549009 0.569918 0.589518 0.596401 0.601023 0.612712 0.616616 0.627348 0.638717 0.658390 0.674683 0.685503 0.693775 0.717229 0.721789 0.733943 0.739331 0.785550 0.803503 0.817971 0.825519 0.841018 0.847250 0.876013 0.882879 0.901974 0.906595 0.913205 0.928308 0.936901 0.944218 0.963361 0.965490 0.978807 0.990475 1.004166 1.022792 1.034617 1.062570 1.087762 1.103333 1.122114 1.127721 1.132632 1.141535 1.152919 1.164146 1.166979 1.176502 1.194489 1.203521 1.229078 1.240530 1.299002 1.354776 1.433863 1.447956 1.534154 1.717204 1.752244 5.858062 5.864534 5.892712 5.897054 5.920775 5.970994 8.756337 8.914707 22.246244 22.319784 22.507841 22.527292 22.534763 22.544180 22.569515 22.575003 22.624256 22.637901 22.648258 22.672022 22.687565 22.769613 22.776207 31.537852 41.541358 41.559762 217.652270 217.827773</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">137.016879 137.016877 29.117528 29.117537 22.045754 15.955046 15.956169 15.955597 15.955720 15.955952 15.958377 15.958566 15.957563 15.953978 15.955587 15.954411 15.954655 15.955841 15.955084 15.955019 21.398362 21.398159 20.479435 20.478753 20.497303 20.498073 20.497668 20.497964 2.429901 2.618249 1.824884 2.072051 1.643016 2.740126 2.052166 1.717063 1.709824 1.837345 2.092760 1.654305 1.586853 1.648610 1.575366 1.621543 1.615909 1.707718 1.442253 1.520379 1.524369 1.376759 1.503069 1.473135 1.340131 1.297677 1.173616 1.408985 1.734597 1.355476 1.714868 1.218006 1.265192 1.480690 1.169760 1.291216 1.474135 1.470857 1.397873 1.634536 1.821102 1.673113 1.904374 1.687578 2.283075 1.871758 2.480608 1.854377 1.684157 1.940843 1.759051 1.763685 1.571720 1.602990 1.672460 1.808435 2.282266 1.613583 2.932297 1.963246 1.950226 1.744851 1.456745 1.485318 1.606792 1.450951 1.430900 1.295033 1.373089 1.282072 1.233499 1.262759 1.174085 1.246442 1.406105 1.490792 1.249587 1.482786 1.644172 1.439202 1.916373 1.663558 1.181511 1.207813 1.377350 1.227317 1.427289 1.352092 1.460118 1.603154 1.400391 1.770176 1.473523 1.509643 1.597654 1.862862 1.836076 1.625799 1.989916 1.623903 1.602463 1.574869 1.674802 1.969373 1.745890 1.790977 1.560723 1.908725 1.907922 1.948022 1.990510 1.825412 1.872162 1.678677 1.655437 2.200976 2.213308 1.987593 1.937650 1.913750 1.868073 1.754612 2.143060 2.016957 1.682066 2.250350 2.340069 2.191110 2.322826 2.039445 2.190259 2.276295 2.422987 2.552839 2.968416 2.299353 2.558396 2.436347 2.475232 2.887071 3.030956 3.053933 2.658178 2.732922 3.109288 2.656285 2.728883 2.521417 2.594502 2.687520 2.663773 2.740570 2.825560 2.873375 2.926633 2.967931 2.983272 2.973282 2.910517 2.796172 2.886618 2.859027 2.655030 2.827801 2.850013 2.896351 2.879155 3.131211 2.640229 2.815465 2.650787 3.001112 2.705365 3.041734 2.757617 2.840608 2.908312 2.750506 2.804353 3.023858 2.794170 3.316315 2.920220 2.756550 2.996251 2.916834 3.058405 3.885305 5.413244 5.428587 16.519268 16.525461 16.515605 16.577300 16.581180 16.511554 34.834078 34.912402 57.409611 57.406723 57.391406 57.392672 57.405648 57.408019 57.408581 57.410718 57.400612 57.393285 57.392803 57.396944 57.396128 57.382802 57.383507 80.070649 105.842481 105.840001 561.862140 562.055516</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.698217134617D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8162.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 22:34:24 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl O O N C C C C C C C C C C C C C 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="35">0.023047 0.011143 -0.297670 -0.290481 -0.420988 0.325490 -0.494916 -0.026710 -0.384072 0.224263 0.569670 -0.211899 -0.372322 -0.377912 -0.351562 -0.093017 -0.216038 -0.267856 -0.536261 -0.539967 0.264769 0.223850 0.304281 0.264630 0.233351 0.259729 0.257733 0.229661 0.257172 0.256137 0.229055 0.232463 0.259185 0.226158 0.229884</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.97189 -9.97156 -9.97050 -9.96784 -9.96743 -9.94907 -9.94739 -9.94563 -9.93145 -9.91786 -9.91652 -9.91633 -9.91627 -9.91053 -9.91013 -9.19176 -9.18141 -7.01750 -7.00747 -7.00369 -7.00357 -6.99339 -6.99282 -0.97399 -0.95301 -0.87438 -0.81815 -0.78803 -0.77382 -0.75510 -0.71459 -0.69069 -0.67302 -0.66440 -0.64505 -0.62681 -0.62163 -0.56109 -0.55753 -0.54391 -0.53076 -0.49453 -0.47802 -0.46205 -0.45630 -0.44806 -0.43617 -0.42047 -0.41931 -0.40957 -0.40444 -0.40208 -0.39966 -0.38956 -0.38744 -0.38166 -0.37509 -0.36418 -0.34855 -0.34198 -0.33550 -0.33199 -0.32420 -0.30719 -0.30429 -0.29523 -0.29159 -0.28464 -0.26234 -0.26109 -0.25905 -0.23642 -0.21960 -0.21765 -0.21171 -0.17847</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.05226 -0.04774 -0.04451 -0.04355 -0.02940 0.01855 0.02091 0.04688 0.07330 0.08050 0.09063 0.09488 0.09990 0.10731 0.11867 0.12064 0.12933 0.13071 0.14050 0.14357 0.15166 0.15333 0.15594 0.15987 0.16509 0.17320 0.18813 0.18929 0.19328 0.20452 0.20858 0.22206 0.22450 0.23205 0.23616 0.24031 0.25128 0.26169 0.27211 0.27433 0.27830 0.28488 0.29295 0.29835 0.30957 0.31679 0.32434 0.33426 0.33541 0.34293 0.34937 0.35018 0.35727 0.36852 0.37143 0.37599 0.38248 0.38932 0.39119 0.39382 0.39856 0.40408 0.40876 0.41358 0.41998 0.42684 0.42966 0.43697 0.45879 0.46857 0.47442 0.48558 0.50001 0.51080 0.51588 0.52973 0.53074 0.54901 0.56992 0.58952 0.59640 0.60102 0.61271 0.61662 0.62735 0.63872 0.65839 0.67468 0.68550 0.69377 0.71723 0.72179 0.73394 0.73933 0.78555 0.80350 0.81797 0.82552 0.84102 0.84725 0.87601 0.88288 0.90197 0.90660 0.91321 0.92831 0.93690 0.94422 0.96336 0.96549 0.97881 0.99047 1.00417 1.02279 1.03462 1.06257 1.08776 1.10333 1.12211 1.12772 1.13263 1.14153 1.15292 1.16415 1.16698 1.17650 1.19449 1.20352 1.22908 1.24053 1.29900 1.35478 1.43386 1.44796 1.53415 1.71720 1.75224 5.85806 5.86453 5.89271 5.89705 5.92078 5.97099 8.75634 8.91471 22.24624 22.31978 22.50784 22.52729 22.53476 22.54418 22.56951 22.57500 22.62426 22.63790 22.64826 22.67202 22.68756 22.76961 22.77621 31.53785 41.54136 41.55976 217.65227 217.82777</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
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                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0276 0.7709 2.6593</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8875</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.2274 -125.6598 -129.2500</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6056 6.7676 3.0743</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.1817 4.3860 0.7957 0.6056 6.7676 3.0743</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-274.2108 79.0721 104.1065 -92.6566 32.5377 116.4621 -60.1332 15.1164 22.4005 -21.9400</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10587.5842 -968.2478 -1403.6241 527.6825 480.7722 472.1563 -201.1415 464.7649 -240.3837 -1973.2642 -1982.0717 -408.3080 -6.0186 131.1097 193.6416</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">-1704.6819779</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.796E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.086E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.8524586,3.2608521,0.5916065,0.4502228,5.0315453,2.2856313</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15Cl2N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5845901 0.3032937 1.0462386</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="2.84387401"
                        y3="-0.59541817"
                        z3="-2.51855989">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000090790 0.000014328 -0.000088913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000132293 -0.000002530 -0.000129331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000020335 -0.000146134 0.000037192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006469 0.000024000 0.000096664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000159102 -0.000302356 0.000315798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006607 -0.000282713 -0.000067426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000158786 0.000126535 0.000161376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000101002 0.000109631 -0.000063330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011557 0.000197226 -0.000157666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000166459 -0.000049589 -0.000162722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000225512 -0.000239410 0.000247291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000104818 -0.000078194 0.000152300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014104 -0.000164766 0.000088312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000146616 0.000068843 0.000002896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000088189 -0.000011130 -0.000317563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000111680 0.000025339 0.000224437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009620 0.000042246 -0.000128771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000040384 -0.000061458 -0.000058638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000084048 0.000068113 0.000116908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014399 -0.000018382 -0.000097360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003812 0.000105622 0.000000643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000023196 0.000069517 -0.000038777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008334 0.000228996 -0.000099246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000028481 -0.000008806 -0.000005207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000021284 0.000029519 -0.000015436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000029894 0.000009966 -0.000026278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000068934 0.000061210 0.000023461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016439 0.000020224 -0.000039523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001737 -0.000003881 -0.000008301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000101674 0.000033651 0.000046812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006491 -0.000003196 0.000001485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001157 0.000087440 -0.000070404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006438 0.000007736 -0.000046282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000018508 0.000023302 0.000023619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000013308 0.000019101 0.000081979</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.00142648"
                        y3="-0.56000348"
                        z3="-1.66823897"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.36712637"
                        y3="1.47755339"
                        z3="1.08202057"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.90852015"
                        y3="0.93239778"
                        z3="-0.20441729"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.97927045"
                        y3="-0.38973614"
                        z3="-0.15914867"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.46327651"
                        y3="-0.5686915"
                        z3="0.10409189"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.13414971"
                        y3="-0.30890472"
                        z3="0.79789451"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.54663862"
                        y3="0.33413881"
                        z3="0.2653568"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.64375199"
                        y3="-1.71958742"
                        z3="-0.70611801"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.80467794"
                        y3="0.06049029"
                        z3="-0.34908571"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.31143558"
                        y3="-0.36286024"
                        z3="0.21591208"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.87158679"
                        y3="-1.95854229"
                        z3="-1.35993038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.95545245"
                        y3="-1.07121466"
                        z3="-1.17582965"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.34714857"
                        y3="-0.4550537"
                        z3="-0.76961186"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.71854144"
                        y3="-0.25243529"
                        z3="1.58190182"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.70267787"
                        y3="-0.44151344"
                        z3="-0.40432188"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.08270047"
                        y3="-0.24570767"
                        z3="1.92949301"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.0940553"
                        y3="-0.33919934"
                        z3="0.94823069"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.48797869"
                        y3="2.77202098"
                        z3="0.36449841"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.4346623"
                        y3="1.05090123"
                        z3="1.17678484"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.16906882"
                        y3="0.67840544"
                        z3="1.2973945"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0157043"
                        y3="-1.0700975"
                        z3="1.59404064"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.75891298"
                        y3="-0.40714041"
                        z3="-1.15609865"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.81145504"
                        y3="-2.42294382"
                        z3="-0.8229807"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.99336346"
                        y3="-2.84283992"
                        z3="-1.99399814"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.92758481"
                        y3="-1.24233194"
                        z3="-1.64886065"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.95942638"
                        y3="-0.16407344"
                        z3="2.36315143"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.36780867"
                        y3="-0.16162396"
                        z3="2.98353226"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.1540614"
                        y3="-0.33103774"
                        z3="1.21223993"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.47232725"
                        y3="2.85480754"
                        z3="-0.1293969"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.67987576"
                        y3="2.86621252"
                        z3="-0.38489568"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.37488541"
                        y3="3.54520512"
                        z3="1.13934902"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.65133841"
                        y3="1.40339515"
                        z3="1.87147255"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.82734295"
                        y3="0.07385698"
                        z3="1.51635055"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.2543805"
                        y3="1.78237355"
                        z3="1.11307454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.0719999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15Cl2NO2/c1-19-13-8-3-5-10(15(13)20-2)9-18-12-7-4-6-11(16)14(12)17/h3-8,18H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,17,9,18,15,13,7,6,16,11,10,14,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClOONC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s6;s4s8;s5;s9;s10s12;s1s11;s11;s2s14;s15;s16s17;s3;s4;s7;s7;s5;s9;s12;s13;s15;s17;s18;s19;s19;s19;s20;s20;s20;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292624</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H15Cl2NO2)]</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="2.84387"
                        y3="-0.59542"
                        z3="-2.51856"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.00143"
                        y3="-0.5600"
                        z3="-1.66824"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.36713"
                        y3="1.47755"
                        z3="1.08202"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.90852"
                        y3="0.9324"
                        z3="-0.20442"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.97927"
                        y3="-0.38974"
                        z3="-0.15915"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.46328"
                        y3="-0.56869"
                        z3="0.10409"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.13415"
                        y3="-0.30891"
                        z3="0.7979"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.54664"
                        y3="0.33414"
                        z3="0.26536"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.64375"
                        y3="-1.71959"
                        z3="-0.70612"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.80468"
                        y3="0.06049"
                        z3="-0.34909"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.31144"
                        y3="-0.36286"
                        z3="0.21591"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.87159"
                        y3="-1.95854"
                        z3="-1.35993"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.95545"
                        y3="-1.07122"
                        z3="-1.17583"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.34715"
                        y3="-0.45505"
                        z3="-0.76961"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.71854"
                        y3="-0.25244"
                        z3="1.5819"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.70268"
                        y3="-0.44151"
                        z3="-0.40432"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.0827"
                        y3="-0.24571"
                        z3="1.92949"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.09405"
                        y3="-0.3392"
                        z3="0.94823"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.48798"
                        y3="2.77202"
                        z3="0.3645"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.43466"
                        y3="1.0509"
                        z3="1.17678"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.16907"
                        y3="0.67841"
                        z3="1.2974"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0157"
                        y3="-1.0701"
                        z3="1.59404"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.75891"
                        y3="-0.40714"
                        z3="-1.1561"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.81146"
                        y3="-2.42294"
                        z3="-0.82298"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.99336"
                        y3="-2.84284"
                        z3="-1.9940"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.92759"
                        y3="-1.24233"
                        z3="-1.64886"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.95943"
                        y3="-0.16407"
                        z3="2.36315"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.36781"
                        y3="-0.16162"
                        z3="2.98353"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.15406"
                        y3="-0.33104"
                        z3="1.21224"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.47233"
                        y3="2.85481"
                        z3="-0.1294"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.67988"
                        y3="2.86621"
                        z3="-0.3849"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.37488"
                        y3="3.54521"
                        z3="1.13935"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.65134"
                        y3="1.4034"
                        z3="1.87147"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.82734"
                        y3="0.07386"
                        z3="1.51635"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.25438"
                        y3="1.78237"
                        z3="1.11308"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C15H15Cl2NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.0719999999998</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/C15H15Cl2NO2/c1-19-13-8-3-5-10(15(13)20-2)9-18-12-7-4-6-11(16)14(12)17/h3-8,18H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,17,9,18,15,13,7,6,16,11,10,14,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClOONC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s6;s4s8;s5;s9;s10s12;s1s11;s11;s2s14;s15;s16s17;s3;s4;s7;s7;s5;s9;s12;s13;s15;s17;s18;s19;s19;s19;s20;s20;s20;/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-23350.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=000292624-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292624</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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="35">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000343 0.000115 0.090898 0.028356</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.148647e-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">1697.6666262601</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.843874"
                                 y3="-0.595418"
                                 z3="-2.51856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.001426"
                                 y3="-0.560003"
                                 z3="-1.668239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.367126"
                                 y3="1.477553"
                                 z3="1.082021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.90852"
                                 y3="0.932398"
                                 z3="-0.204417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.97927"
                                 y3="-0.389736"
                                 z3="-0.159149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.463277"
                                 y3="-0.568692"
                                 z3="0.104092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.13415"
                                 y3="-0.308905"
                                 z3="0.797895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.546639"
                                 y3="0.334139"
                                 z3="0.265357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.643752"
                                 y3="-1.719587"
                                 z3="-0.706118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.804678"
                                 y3="0.06049"
                                 z3="-0.349086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.311436"
                                 y3="-0.36286"
                                 z3="0.215912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.871587"
                                 y3="-1.958542"
                                 z3="-1.35993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.955452"
                                 y3="-1.071215"
                                 z3="-1.17583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.347149"
                                 y3="-0.455054"
                                 z3="-0.769612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.718541"
                                 y3="-0.252435"
                                 z3="1.581902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.702678"
                                 y3="-0.441513"
                                 z3="-0.404322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.0827"
                                 y3="-0.245708"
                                 z3="1.929493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.094055"
                                 y3="-0.339199"
                                 z3="0.948231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.487979"
                                 y3="2.772021"
                                 z3="0.364498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.434662"
                                 y3="1.050901"
                                 z3="1.176785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.169069"
                                 y3="0.678405"
                                 z3="1.297395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.015704"
                                 y3="-1.070098"
                                 z3="1.594041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.758913"
                                 y3="-0.40714"
                                 z3="-1.156099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.811455"
                                 y3="-2.422944"
                                 z3="-0.822981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.993363"
                                 y3="-2.84284"
                                 z3="-1.993998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.927585"
                                 y3="-1.242332"
                                 z3="-1.648861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.959426"
                                 y3="-0.164073"
                                 z3="2.363151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.367809"
                                 y3="-0.161624"
                                 z3="2.983532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.154061"
                                 y3="-0.331038"
                                 z3="1.21224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.472327"
                                 y3="2.854808"
                                 z3="-0.129397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.679876"
                                 y3="2.866213"
                                 z3="-0.384896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.374885"
                                 y3="3.545205"
                                 z3="1.139349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.651338"
                                 y3="1.403395"
                                 z3="1.871473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.827343"
                                 y3="0.073857"
                                 z3="1.516351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.254381"
                                 y3="1.782374"
                                 z3="1.113075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H15Cl2NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.0719999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15Cl2NO2/c1-19-13-8-3-5-10(15(13)20-2)9-18-12-7-4-6-11(16)14(12)17/h3-8,18H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,17,9,18,15,13,7,6,16,11,10,14,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClOONC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s6;s4s8;s5;s9;s10s12;s1s11;s11;s2s14;s15;s16s17;s3;s4;s7;s7;s5;s9;s12;s13;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.270235 0.000000 6.664526 9.041473 0.000000 8.233413 11.108418 2.900138 0.000000 3.014278 5.246751 4.028106 6.034580 0.000000 5.042873 7.672224 2.441394 3.770696 2.463201 0.000000 4.466496 6.617413 2.873733 5.033892 1.470432 1.521654 0.000000 6.137744 8.809523 1.416531 2.481347 3.624394 1.419431 2.552882 0.000000 4.968651 7.792243 3.733954 4.235970 2.991308 1.419003 2.555578 2.444741 0.000000 7.024249 9.913872 2.474407 1.414079 4.808840 2.466455 3.863262 1.426564 2.822366 0.000000 2.795516 4.147881 5.101589 7.347254 1.384218 3.781974 2.514459 4.908069 4.281864 6.156728 0.000000 5.988908 8.987843 4.245510 3.720462 4.328063 2.461378 3.856303 2.829052 1.411435 2.443144 5.647407 0.000000 6.946952 9.982145 3.757245 2.422075 5.084244 2.846343 4.367958 2.456989 2.446420 1.409608 6.458529 1.412801 0.000000 1.825324 2.804235 6.310028 8.390503 2.446177 4.890447 3.820717 6.035787 5.148997 7.182705 1.432640 6.425078 7.339799 0.000000 4.116690 4.629832 5.395067 7.922552 2.464787 4.446520 2.959004 5.458890 5.139764 6.810215 1.429635 6.543295 7.267577 2.442503 0.000000 2.819369 1.816115 7.474902 9.710959 3.731830 6.188187 4.985761 7.321387 6.480874 8.522333 2.471622 7.783576 8.715215 1.403951 2.813829 0.000000 4.630568 4.089495 6.729643 9.315768 3.743587 5.847587 4.366501 6.859570 6.473872 8.215620 2.467278 7.881384 8.656580 2.805357 1.407762 2.422685 0.000000 4.140966 2.778127 7.680346 10.148747 4.261490 6.615424 5.230454 7.700643 7.073923 9.001679 2.877468 8.449931 9.324219 2.452771 2.460108 1.411752 1.412252 0.000000 6.933998 9.343682 1.484955 3.093040 4.721518 3.504025 3.901339 2.440602 4.693983 3.097628 5.734452 5.049657 4.392784 6.763796 6.143066 7.913497 7.397954 8.216305 0.000000 9.214125 11.894254 3.098514 1.482763 6.708105 4.421046 5.485258 3.112093 5.058846 2.442549 7.932467 4.696916 3.496603 9.120119 8.266651 10.367876 9.634726 10.622547 3.507849 0.000000 5.026128 6.957273 2.348718 4.978187 2.140357 2.157359 1.107023 2.614663 3.455303 4.038610 2.899438 4.617193 4.849197 4.233324 3.047244 5.280528 4.396712 5.371956 3.260501 5.280130 0.000000 5.013717 6.836047 3.525701 5.611811 2.113061 2.158412 1.111629 3.209811 2.909701 4.432752 2.769442 4.225130 4.841721 4.130818 2.823836 5.133839 4.163244 5.171164 4.747850 5.863380 1.783088 0.000000 2.497761 5.269687 4.281748 5.900835 1.021161 2.559748 2.150652 3.673786 2.774491 4.657930 2.072366 3.953344 4.760948 2.617371 3.370567 4.014926 4.538116 4.819365 4.791825 6.777064 2.838871 2.924918 0.000000 4.424508 7.113393 4.611184 5.331687 2.789499 2.173151 2.748662 3.434654 1.095941 3.918087 3.882743 2.179020 3.440406 4.601025 4.791184 5.874266 6.022393 6.508013 5.586457 6.118881 3.811433 2.890740 2.576915 0.000000 6.276895 9.285671 5.340399 4.595960 5.016593 3.451796 4.731870 3.923958 2.177563 3.434136 6.258985 1.094922 2.175700 6.884964 7.219633 8.217207 8.497620 8.962771 6.111021 5.583460 5.586508 5.007107 4.551295 2.511636 0.000000 7.846684 10.950307 4.627250 2.610792 6.151187 3.940567 5.462135 3.437789 3.449652 2.155848 7.526903 2.196262 1.094569 8.358475 8.359484 9.743313 9.745928 10.392007 5.110804 3.674278 5.917189 5.914574 5.768589 4.361015 2.534159 0.000000 4.979901 5.722467 4.801592 7.413726 2.715442 4.120917 2.618027 4.995356 4.982261 6.374288 2.184963 6.357683 6.952199 3.438699 1.092892 3.906573 2.168644 3.443627 5.691632 7.586578 2.525093 2.278260 3.726316 4.788707 7.119737 8.042997 0.000000 5.725694 4.946351 7.187628 9.869660 4.627167 6.516014 5.006629 7.446063 7.223547 8.828659 3.453822 8.631537 9.349028 3.900505 2.166310 3.415850 1.095151 2.168275 7.903635 10.041065 4.912430 4.657985 5.497359 6.813801 9.281787 10.441808 2.487004 0.000000 4.994607 2.893593 8.711979 11.224254 5.353748 7.701189 6.301886 8.777313 8.149482 10.087989 3.969817 9.525080 10.414077 3.438295 3.456245 2.175314 2.193689 1.092419 9.221307 11.670883 6.403764 6.194466 5.892575 7.552258 10.013215 11.481256 4.352865 2.521284 0.000000 7.583308 10.187294 2.141456 2.400820 5.508599 3.976324 4.691735 2.714130 4.959978 2.822576 6.627559 5.004342 4.091710 7.607254 7.135149 8.818845 8.422034 9.205752 1.104412 2.968325 4.205232 5.526435 5.440387 5.951131 6.014095 4.605768 6.695549 8.958623 10.228243 0.000000 6.082740 8.508133 2.133667 3.767805 4.209896 3.476291 3.724196 2.754180 4.597178 3.519680 5.168990 5.064497 4.615968 6.037367 5.739367 7.188771 6.946059 7.611704 1.106117 4.453383 3.146291 4.720776 4.154189 5.377849 6.075174 5.387519 5.475300 7.555700 8.610681 1.810605 0.000000 7.600033 9.741554 2.068461 3.879662 5.331061 4.339002 4.471202 3.332312 5.626574 4.050060 6.171492 6.065009 5.400887 7.237947 6.368745 8.268539 7.529658 8.420819 1.100453 3.947808 3.620655 5.217536 5.541733 6.474091 7.141953 6.100074 5.834611 7.912365 9.368751 1.814041 1.807592 0.000000 8.913240 11.395871 2.417924 2.144132 6.248399 4.144454 4.948690 2.855289 5.044062 2.729672 7.371619 4.991202 3.986729 8.625831 7.559149 9.802068 8.888550 9.942922 2.970561 1.104735 4.576670 5.289274 6.458719 6.053565 5.976726 4.412362 6.811821 9.221224 10.963553 2.738640 4.007571 3.210233 0.000000 9.587410 12.266343 3.759269 2.131284 7.025112 4.631675 5.751098 3.520760 5.065397 2.751583 8.253580 4.597840 3.473184 9.469777 8.552362 10.716153 9.923798 10.943962 4.445020 1.106399 5.694689 5.954483 7.124052 6.071707 5.372254 3.544077 7.836291 10.302873 11.992100 3.998534 5.349156 4.910382 1.810185 0.000000 10.080720 12.783867 3.899312 2.066298 7.659133 5.431412 6.475339 4.069811 6.068863 3.332243 8.875818 5.617250 4.320548 10.036930 9.212686 11.282965 10.565742 11.546222 3.965546 1.100478 6.187386 6.905208 7.689565 7.145520 6.456063 4.305523 8.533345 10.959410 12.587525 3.230120 4.934037 4.261309 1.813433 1.806661 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H15Cl2NO2</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="2.676296"
                                 y3="1.837711"
                                 z3="0.86456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.714557"
                                 y3="0.65583"
                                 z3="0.606561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.052562"
                                 y3="-1.554119"
                                 z3="0.561919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.383213"
                                 y3="0.170318"
                                 z3="0.633891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.582994"
                                 y3="-0.022096"
                                 z3="-0.251271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.838764"
                                 y3="0.181447"
                                 z3="-0.65254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.619069"
                                 y3="-0.725669"
                                 z3="-0.722653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.02564"
                                 y3="-0.258585"
                                 z3="-0.010294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.812586"
                                 y3="1.475351"
                                 z3="-1.234517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.181082"
                                 y3="0.577836"
                                 z3="0.01065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.86195"
                                 y3="-0.540644"
                                 z3="-0.358215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.938209"
                                 y3="2.323822"
                                 z3="-1.162275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.126057"
                                 y3="1.872126"
                                 z3="-0.54503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.991124"
                                 y3="0.203725"
                                 z3="0.114373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.121633"
                                 y3="-1.819189"
                                 z3="-0.942805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.295601"
                                 y3="-0.303033"
                                 z3="0.00206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.437096"
                                 y3="-2.308611"
                                 z3="-1.051519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.541908"
                                 y3="-1.563854"
                                 z3="-0.583351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.246338"
                                 y3="-1.573303"
                                 z3="2.034052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.0491"
                                 y3="-0.995861"
                                 z3="0.005236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.810497"
                                 y3="-1.642324"
                                 z3="-0.13223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.463027"
                                 y3="-1.044947"
                                 z3="-1.775948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.462428"
                                 y3="0.868718"
                                 z3="0.233171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.90036"
                                 y3="1.812293"
                                 z3="-1.739889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.900278"
                                 y3="3.325515"
                                 z3="-1.602761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.023535"
                                 y3="2.496727"
                                 z3="-0.495128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.286077"
                                 y3="-2.425512"
                                 z3="-1.301457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.608885"
                                 y3="-3.290587"
                                 z3="-1.504914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.564334"
                                 y3="-1.94043"
                                 z3="-0.662199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.181941"
                                 y3="-1.056448"
                                 z3="2.311965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.385533"
                                 y3="-1.09248"
                                 z3="2.535367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.294073"
                                 y3="-2.638348"
                                 z3="2.306813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.379667"
                                 y3="-1.874516"
                                 z3="-0.011043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.362189"
                                 y3="-0.741739"
                                 z3="-1.025063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.93469"
                                 y3="-1.194404"
                                 z3="0.627619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H15Cl2NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.0719999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15Cl2NO2/c1-19-13-8-3-5-10(15(13)20-2)9-18-12-7-4-6-11(16)14(12)17/h3-8,18H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,17,9,18,15,13,7,6,16,11,10,14,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClOONC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s6;s4s8;s5;s9;s10s12;s1s11;s11;s2s14;s15;s16s17;s3;s4;s7;s7;s5;s9;s12;s13;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6572597 0.1112267 0.1033730</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= 12561 NPrTT= 62591 LenC2= 10378 LenP2D= 32355.</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= 246 RedAO= T EigKep= 5.05D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.39566193474</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.43492650445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039264569710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.61871739196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183790887505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.63770136782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018983975863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.67994899569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042247627865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68171624077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001767245083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68178477586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068535089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68184464470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059868839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68201171947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167074773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68201051103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001208442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68201236538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001854355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68201235409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68201238986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68201239062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68201239076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.68201239076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1704.68201239</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.698217217724e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.409842705714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.309276849339e+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=469255783.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203524 IEndB=      203524 NGot=   939524096 MDV=   477802802</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477802802 LenY=   477741845</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=  30381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523496 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=469062819.</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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.01D+02 1.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.14D+02 1.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 4.90D-01 7.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.90D-04 1.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 9.49D-08 2.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.10D-11 2.88D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.95D-15 3.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 518 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 200.18 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">281.190 -7.433 196.263 -5.889 4.718 123.077</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">460.685 -17.417 394.104 -21.349 22.118 210.768</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">PT2807S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 22:46:18 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-100.71287 -100.70243 -18.79304 -18.78930 -14.02249 -9.97191 -9.97155 -9.97051 -9.96783 -9.96742 -9.94907 -9.94739 -9.94562 -9.93146 -9.91787 -9.91653 -9.91634 -9.91626 -9.91053 -9.91012 -9.19174 -9.18141 -7.01748 -7.00746 -7.00367 -7.00355 -6.99339 -6.99282 -0.97399 -0.95301 -0.87437 -0.81815 -0.78804 -0.77381 -0.75510 -0.71459 -0.69069 -0.67302 -0.66440 -0.64505 -0.62681 -0.62163 -0.56108 -0.55753 -0.54391 -0.53076 -0.49452 -0.47802 -0.46205 -0.45630 -0.44806 -0.43616 -0.42047 -0.41931 -0.40957 -0.40444 -0.40208 -0.39965 -0.38955 -0.38744 -0.38166 -0.37509 -0.36417 -0.34855 -0.34197 -0.33550 -0.33199 -0.32420 -0.30719 -0.30428 -0.29522 -0.29159 -0.28463 -0.26233 -0.26110 -0.25905 -0.23642 -0.21960 -0.21765 -0.21171 -0.17846</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.05226 -0.04774 -0.04450 -0.04354 -0.02939 0.01856 0.02090 0.04688 0.07329 0.08051 0.09062 0.09488 0.09990 0.10731 0.11867 0.12064 0.12934 0.13070 0.14050 0.14357 0.15165 0.15333 0.15593 0.15986 0.16508 0.17319 0.18813 0.18929 0.19328 0.20452 0.20860 0.22207 0.22449 0.23205 0.23616 0.24031 0.25127 0.26175 0.27213 0.27435 0.27830 0.28486 0.29294 0.29835 0.30958 0.31679 0.32435 0.33425 0.33540 0.34292 0.34937 0.35018 0.35726 0.36853 0.37142 0.37598 0.38247 0.38929 0.39129 0.39377 0.39854 0.40409 0.40876 0.41363 0.41995 0.42681 0.42965 0.43699 0.45878 0.46856 0.47440 0.48559 0.50001 0.51079 0.51587 0.52972 0.53069 0.54900 0.56992 0.58949 0.59638 0.60101 0.61269 0.61661 0.62732 0.63872 0.65838 0.67469 0.68551 0.69374 0.71722 0.72180 0.73392 0.73934 0.78554 0.80352 0.81798 0.82552 0.84101 0.84726 0.87603 0.88289 0.90197 0.90661 0.91320 0.92833 0.93691 0.94422 0.96336 0.96549 0.97881 0.99047 1.00416 1.02279 1.03464 1.06257 1.08776 1.10334 1.12214 1.12772 1.13264 1.14155 1.15293 1.16416 1.16697 1.17649 1.19449 1.20353 1.22908 1.24052 1.29902 1.35477 1.43386 1.44797 1.53419 1.71721 1.75223 5.85808 5.86452 5.89274 5.89705 5.92077 5.97099 8.75635 8.91472 22.24625 22.31978 22.50784 22.52729 22.53477 22.54417 22.56951 22.57501 22.62426 22.63791 22.64825 22.67203 22.68756 22.76962 22.77620 31.53787 41.54136 41.55976 217.65228 217.82779</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl O O N C C C C C C C C C C C C C 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="35">-0.039230 -0.031789 -0.307395 -0.305799 -0.438820 0.330922 -0.486867 -0.007084 -0.395372 0.220694 0.590583 -0.217630 -0.361415 -0.314979 -0.368829 -0.054014 -0.214421 -0.275234 -0.529384 -0.527789 0.270814 0.225852 0.320844 0.263513 0.232469 0.255197 0.253112 0.228363 0.257112 0.259109 0.226229 0.231809 0.253733 0.223971 0.231726</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.039230 -0.031789 -0.307395 -0.305799 -0.117977 0.330922 0.009799 -0.007084 -0.131860 0.220694 0.590583 0.014838 -0.106218 -0.314979 -0.115717 -0.054014 0.013942 -0.018122 0.187763 0.181642</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.70120801e+00 -8.25779942e-01 -3.48202524e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.81189687e+02 -7.43280876e+00 1.96263140e+02 -5.88917928e+00 4.71826196e+00 1.23076521e+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">-7.0332 0.0023 0.0024 0.0029 2.2925 2.3253 7.8086 21.9551 39.7788</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">6.6146 21.9209 39.7768 60.7252 82.2046 92.3916 108.9699 119.6714 147.3518 157.7777 159.4300 170.7269 193.7685 200.4342 206.3028 239.6820 265.2492 278.5371 312.7195 351.0279 356.3590 394.6092 426.4190 443.5798 452.5987 490.1144 503.7255 520.3147 539.8669 558.7386 561.6008 602.3815 612.3747 692.7955 706.5991 711.8066 755.7709 759.6567 781.1828 800.9532 842.4727 880.3485 889.4849 909.9241 944.7806 951.7789 970.0269 976.9533 1001.7492 1011.4392 1068.5722 1089.3468 1109.5270 1113.1757 1115.7169 1145.3738 1153.1696 1159.5865 1166.7981 1173.4324 1198.7088 1217.2976 1237.0149 1265.3273 1305.2181 1346.5820 1359.4892 1371.6133 1418.2878 1418.8319 1430.4122 1445.3775 1448.8131 1457.2165 1461.0790 1462.4879 1477.6681 1487.3004 1495.9179 1506.6009 1557.0096 1590.9942 1595.4160 1614.8431 2938.3992 2974.2660 2977.0094 3007.4920 3071.8517 3076.1079 3123.3878 3124.7517 3131.7871 3143.5382 3150.4113 3170.4022 3170.9543 3185.3503 3545.5379</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.2582 6.6189 5.8968 6.6191 4.0976 3.5223 2.8648 4.9020 1.3255 1.9281 1.5435 2.9884 14.4625 4.5915 4.3173 3.7833 5.3448 4.9038 5.3875 5.2690 6.7209 5.3735 8.2906 2.1470 1.6490 4.4600 4.8856 5.6122 5.2703 4.5827 3.7105 4.6424 6.2747 2.6661 6.7815 6.1205 2.4109 1.6035 5.2227 1.8668 1.4357 5.0076 4.8169 1.4303 9.2992 1.3172 1.8977 1.7561 5.9056 2.7007 1.9801 1.8994 3.4501 1.2784 1.2627 1.5356 1.3547 1.5372 2.1058 1.3377 1.4212 1.2345 1.9671 2.5747 1.6205 1.9794 4.4179 2.9450 1.3612 2.9677 1.3228 2.1274 2.0568 1.0778 1.1433 2.1318 1.0667 1.0527 1.2320 2.3381 4.9102 7.0884 6.6901 7.1642 1.0655 1.0309 1.0308 1.0941 1.1036 1.1041 1.1028 1.1033 1.0873 1.0873 1.0919 1.0986 1.0928 1.0971 1.0769</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0001 0.0019 0.0055 0.0144 0.0163 0.0177 0.0200 0.0414 0.0170 0.0283 0.0231 0.0513 0.3199 0.1087 0.1083 0.1281 0.2216 0.2242 0.3104 0.3825 0.5029 0.4930 0.8882 0.2489 0.1990 0.6312 0.7304 0.8952 0.9050 0.8429 0.6895 0.9925 1.3864 0.7539 1.9949 1.8271 0.8114 0.5452 1.8778 0.7056 0.6004 2.2866 2.2454 0.6977 4.8906 0.7031 1.0521 0.9875 3.4916 1.6278 1.3321 1.3280 2.5024 0.9334 0.9261 1.1869 1.0614 1.2178 1.6891 1.0852 1.2032 1.0778 1.7735 2.4288 1.6265 2.1147 4.8108 3.2643 1.6132 3.5200 1.5947 2.6186 2.5438 1.3484 1.4380 2.6865 1.3723 1.3720 1.6243 3.1269 7.0134 10.5715 10.0330 11.0073 5.4203 5.3729 5.3823 5.8308 6.1357 6.1552 6.3390 6.3469 6.2831 6.3304 6.3850 6.5061 6.4737 6.5585 7.9764</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.3275 0.0372 0.0336 0.3986 2.7138 5.6995 6.8066 2.8613 0.1048 2.3304 1.1030 3.0135 0.3040 0.0626 5.3643 3.4788 0.9376 9.9744 7.3707 0.1764 4.2604 19.1096 6.9735 36.4137 58.3921 0.3275 2.8808 17.4513 1.6402 1.7566 1.4920 0.6953 13.0448 8.7331 14.7661 3.9127 33.3477 69.4730 19.0302 35.7045 1.5908 39.0451 6.6276 9.1318 55.2466 0.6503 26.2737 38.9094 59.5601 63.9380 34.5389 2.6791 20.6900 11.7755 6.1814 7.6073 0.1261 4.8671 22.2103 5.8422 7.9972 19.2765 58.7174 70.0098 28.2943 13.2177 56.6457 21.3623 17.9015 7.1522 8.9306 93.1471 45.1178 22.1147 5.4512 11.6803 5.1634 17.8254 160.2177 119.1139 25.8442 15.0533 3.1814 386.9934 30.3676 84.7275 48.0825 11.4825 27.4469 24.9226 23.0684 17.7913 5.8140 12.7415 10.8953 11.7054 10.9449 3.9560 51.0232</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.0719999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15Cl2NO2/c1-19-13-8-3-5-10(15(13)20-2)9-18-12-7-4-6-11(16)14(12)17/h3-8,18H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,17,9,18,15,13,7,6,16,11,10,14,8,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClOONC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s6;s4s8;s5;s9;s10s12;s1s11;s11;s2s14;s15;s16s17;s3;s4;s7;s7;s5;s9;s12;s13;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
