<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090426</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.7241"
                        y3="-0.8768"
                        z3="-2.7408"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.7210"
                        y3="-0.8676"
                        z3="2.7419"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.5241"
                        y3="-2.0036"
                        z3="0.0001"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.0894"
                        y3="1.8168"
                        z3="-0.0012"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.3471"
                        y3="2.2658"
                        z3="-0.0003"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.1526"
                        y3="-2.2272"
                        z3="0.0004"/>
                  <atom elementType="C" id="a7" x3="1.5700" y3="0.0116" z3="0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6081"
                        y3="-1.0096"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.8279"
                        y3="-0.8577"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7601"
                        y3="-0.6667"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4120"
                        y3="1.4348"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5220"
                        y3="-0.7847"
                        z3="-1.2072"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.5209"
                        y3="-0.7821"
                        z3="1.2089"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.1708"
                        y3="-0.2558"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9090"
                        y3="-0.6362"
                        z3="-1.2066"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.9080"
                        y3="-0.6334"
                        z3="1.2092"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.6019"
                        y3="-0.5605"
                        z3="0.0014"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.1991"
                        y3="3.2191"
                        z3="-0.0028"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.7004"
                        y3="3.4136"
                        z3="-0.0039"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.8409"
                        y3="-1.1214"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.3972"
                        y3="0.3429"
                        z3="-0.8883"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.3979"
                        y3="0.3434"
                        z3="0.8866"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.4661"
                        y3="-0.5776"
                        z3="-2.1383"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.4642"
                        y3="-0.5723"
                        z3="2.1412"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.6818"
                        y3="-0.4444"
                        z3="0.0017"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.2356"
                        y3="3.6794"
                        z3="0.8910"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.2367"
                        y3="3.6775"
                        z3="-0.8970"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.9577"
                        y3="4.4764"
                        z3="-0.0051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.1492"
                        y3="2.9393"
                        z3="-0.8829"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.1504"
                        y3="2.9411"
                        z3="0.8756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 11 Cl 2 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.04999999999984</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/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,17,15,16,10,12,13,7,9,8,11,1,2,6,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:30ClClOOO1N2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;s3;;s6s7;s8;s3s7;s4s5s7;s1s9;s2s9;s10;s12;s13;s15s16;s4;s18;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/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-26507.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=000090426.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000090426</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 3 4 4 5 6 7 7 7 8 9 9 10 12 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">12 13 6 10 11 18 11 8 8 10 11 9 12 13 14 15 16 20 21 22 17 23 17 24 25 19 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.7312 1.7313 1.3896 1.3576 1.3767 1.4317 1.251 1.3338 1.4029 1.3698 1.4319 1.444 1.3949 1.395 1.4693 1.3949 1.395 1.0947 1.0944 1.0944 1.3947 1.0871 1.3948 1.0871 1.0861 1.5138 1.0953 1.0953 1.0935 1.095 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 11 3 8 8 10 6 6 7 8 8 12 3 3 7 4 4 5 1 1 9 2 2 9 10 10 10 20 20 21 12 12 17 13 13 17 15 15 16 4 4 4 19 19 26 18 18 18 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 18 8 10 11 11 7 9 9 12 13 13 7 14 14 5 7 7 9 15 15 9 16 16 20 21 22 21 22 22 17 23 23 17 24 24 16 25 25 19 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">109.2708 117.7355 104.8341 103.6061 130.3779 126.016 112.619 120.1321 127.2489 120.0215 119.982 119.9964 109.6699 116.2506 134.0795 122.2632 112.4449 125.2918 122.3367 117.6662 119.9968 122.3292 117.6764 119.9944 111.5056 110.6057 110.6103 107.8195 107.8086 108.3673 120.0098 120.9912 118.9991 120.0017 120.9916 119.0067 120.0009 120.001 119.9981 109.0073 109.3134 109.3094 109.888 109.8906 109.4154 110.9911 110.5729 110.5786 108.8849 108.8772 106.821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">10 6 6 18 18 11 11 11 3 3 10 10 11 11 8 8 11 11 8 8 10 10 6 6 7 7 8 8 13 13 8 8 12 12 3 3 3 7 7 7 1 1 9 9 2 2 9 9 12 12 23 23 13 13 24 24 4 4 4 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">6 10 10 11 11 18 18 18 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">8 7 14 5 7 19 26 27 7 9 6 9 6 9 3 14 3 14 4 5 4 5 12 13 12 13 1 15 1 15 2 16 2 16 20 21 22 20 21 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-0.0058 -0.0012 -179.9876 -0.0017 -179.9419 -179.9992 -59.8683 59.8691 0.0108 179.9845 -0.0115 -179.9829 179.9873 0.0158 0.0073 179.9903 -179.9915 -0.0085 -0.0654 179.9965 179.9331 -0.005 -89.9702 90.1181 89.9994 -89.9123 0.279 -179.9159 -179.8093 -0.0042 -0.1479 179.907 179.9404 -0.0047 -0.0217 119.9484 -119.981 179.9962 -60.0337 60.0368 179.8235 -0.184 0.0095 -179.998 -179.9392 0.0808 0.0084 -179.9716 -0.0057 179.9709 -179.9984 -0.0218 -0.0032 -179.9799 179.9772 0.0006 179.998 -59.0513 59.0532 60.2221 -178.8272 -60.7227 -60.2295 60.7211 178.8257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">157</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 52433 LenC2= 9347 LenP2D= 29778.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 228 RedAO= T EigKep= 5.83D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 157</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00583 0.01172 0.01273 0.01507 0.01666 0.01737 0.01775 0.01878 0.01944 0.02001 0.02021 0.02151 0.02155 0.02156 0.02156 0.02158 0.02158 0.02158 0.02161 0.02182 0.02314 0.05279 0.05478 0.05711 0.05833 0.07502 0.07655 0.11082 0.13557 0.15636 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16057 0.16114 0.16929 0.22041 0.22175 0.23507 0.24983 0.24997 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25181 0.25463 0.26767 0.28840 0.31108 0.32380 0.34207 0.34233 0.34238 0.34263 0.34308 0.34314 0.34390 0.34439 0.35149 0.35177 0.35274 0.36201 0.37078 0.39409 0.40853 0.42297 0.42389 0.42603 0.44993 0.46464 0.46488 0.46505 0.47375 0.49570 0.49957 0.52949 0.57583 0.83063</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.20520726D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00176514 0.00000311 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000325 0.00000243 0.00000243</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="147">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">3.43833 3.43835 2.77878 2.63188 2.63328 2.82057 2.38091 2.55885 2.74084 2.63941 2.78022 2.81149 2.67745 2.67745 2.81653 2.65983 2.65981 2.08215 2.08648 2.08647 2.66869 2.06604 2.66869 2.06605 2.06889 2.88332 2.08970 2.08970 2.08956 2.08549 2.08549 1.91105 2.02635 1.81837 1.84195 2.27903 2.16220 1.95875 2.07121 2.25322 2.12713 2.12716 2.02890 1.89465 2.04778 2.34076 2.15367 1.95110 2.17842 2.07685 2.06275 2.14350 2.07684 2.06275 2.14351 1.92459 1.92775 1.92773 1.91525 1.91530 1.85197 2.07344 2.09457 2.11516 2.07344 2.09458 2.11515 2.10353 2.08983 2.08983 1.86217 1.89138 1.89141 1.96635 1.96635 1.88366 1.91410 1.93470 1.93470 1.89277 1.89279 1.89374 -0.00008 -0.00002 -3.14159 0.00013 3.14108 3.14148 -1.02001 1.01978 0.00015 -3.14147 -0.00017 3.14146 3.14152 -0.00004 0.00011 -3.14152 -3.14157 -0.00001 -0.00001 3.14092 -3.14149 -0.00055 -1.57161 1.57273 1.56995 -1.56889 -0.02080 3.13513 3.11818 -0.00907 0.02072 -3.13525 -3.11827 0.00895 -0.00017 2.11974 -2.12012 3.14146 -1.02182 1.02151 -3.12527 0.01976 0.00209 -3.13606 3.12546 -0.01972 -0.00186 3.13614 0.00555 -3.13528 -3.13953 0.00284 -0.00566 3.13517 3.13957 -0.00279 3.14156 -1.05214 1.05205 1.06811 -3.12559 -1.02140 -1.06815 1.02133 3.12552</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">-0.00029 -0.00029 0.00185 -0.00184 -0.00040 0.00081 -0.00037 -0.00114 -0.00153 -0.00021 -0.00083 -0.00101 -0.00045 -0.00045 -0.00035 -0.00033 -0.00032 -0.00019 -0.00016 -0.00016 -0.00012 -0.00015 -0.00012 -0.00016 -0.00017 -0.00042 -0.00037 -0.00037 -0.00032 -0.00011 -0.00011 -0.00109 -0.00022 0.00010 -0.00007 -0.00028 0.00035 0.00021 -0.00011 -0.00011 0.00003 0.00002 -0.00005 0.00085 -0.00062 -0.00024 0.00007 0.00006 -0.00013 0.00031 -0.00040 0.00009 0.00031 -0.00040 0.00009 0.00015 -0.00003 -0.00003 -0.00013 -0.00013 0.00016 0.00004 0.00015 -0.00020 0.00004 0.00015 -0.00019 -0.00021 0.00011 0.00011 -0.00010 -0.00006 -0.00006 0.00000 0.00000 0.00021 0.00007 0.00011 0.00011 -0.00006 -0.00006 -0.00018 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00009 0.00009 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00014 0.00018 0.00010 -0.00014 -0.00010 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">0.00317 0.00317 0.00406 0.00028 0.00022 0.00345 -0.00045 -0.00073 -0.00070 -0.00098 0.00015 -0.00080 -0.00046 -0.00046 0.00043 -0.00068 -0.00067 -0.00048 -0.00003 -0.00003 -0.00016 -0.00030 -0.00016 -0.00030 -0.00004 -0.00077 -0.00032 -0.00032 0.00014 -0.00038 -0.00038 -0.00051 -0.00116 -0.00138 0.00038 -0.00014 -0.00024 0.00127 -0.00135 0.00007 0.00106 0.00107 -0.00213 0.00024 -0.00035 0.00011 -0.00013 0.00029 -0.00016 -0.00097 -0.00073 0.00171 -0.00097 -0.00073 0.00170 0.00035 -0.00029 -0.00029 0.00048 0.00048 -0.00075 -0.00060 -0.00007 0.00067 -0.00059 -0.00007 0.00066 -0.00009 0.00004 0.00005 -0.00030 -0.00129 -0.00128 0.00097 0.00098 0.00073 0.00062 -0.00043 -0.00042 -0.00031 -0.00030 0.00084 -0.00003 0.00000 0.00000 0.00007 -0.00008 -0.00001 0.00026 -0.00028 0.00005 0.00003 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00009 -0.00007 0.00011 -0.00004 0.00043 -0.00045 0.00040 -0.00048 -0.00093 -0.00127 -0.00008 -0.00042 0.00101 0.00121 0.00016 0.00036 0.00000 0.00063 -0.00065 0.00000 0.00064 -0.00064 -0.00012 0.00018 0.00021 0.00051 0.00011 -0.00022 -0.00009 -0.00041 0.00009 0.00039 -0.00021 0.00009 -0.00015 -0.00045 0.00018 -0.00012 0.00000 -0.00025 0.00024 0.00121 0.00096 0.00145 -0.00121 -0.00146 -0.00097</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">-0.00144 -0.00144 0.00353 -0.00348 -0.00081 0.00121 -0.00012 -0.00148 -0.00297 0.00035 -0.00180 -0.00182 -0.00055 -0.00056 -0.00105 -0.00024 -0.00023 -0.00023 -0.00036 -0.00036 0.00010 -0.00023 0.00010 -0.00023 -0.00038 -0.00090 -0.00087 -0.00087 -0.00093 0.00000 0.00000 -0.00400 -0.00057 0.00172 -0.00095 -0.00079 0.00174 -0.00016 0.00023 -0.00008 -0.00011 -0.00018 0.00029 0.00339 -0.00235 -0.00104 0.00058 -0.00002 -0.00056 0.00148 -0.00127 -0.00021 0.00146 -0.00126 -0.00020 0.00027 0.00013 0.00013 -0.00120 -0.00121 0.00190 0.00046 0.00094 -0.00140 0.00045 0.00094 -0.00139 -0.00079 0.00040 0.00039 -0.00169 -0.00110 -0.00108 0.00026 0.00026 0.00314 0.00011 0.00100 0.00099 -0.00010 -0.00011 -0.00194 0.00028 0.00002 -0.00008 -0.00117 0.00142 0.00001 -0.00127 0.00127 -0.00047 -0.00023 0.00049 0.00023 0.00030 0.00004 -0.00029 -0.00017 -0.00011 0.00001 -0.00113 0.00151 -0.00135 0.00129 0.00043 -0.00094 0.00071 -0.00067 -0.00038 0.00017 0.00092 0.00147 0.00027 0.00003 -0.00103 -0.00127 0.00004 -0.00120 0.00129 -0.00009 -0.00133 0.00116 -0.00019 -0.00143 -0.00071 -0.00195 0.00010 0.00156 0.00031 0.00177 -0.00034 -0.00134 0.00093 -0.00007 0.00053 0.00153 -0.00095 0.00005 -0.00002 0.00055 -0.00057 0.00227 0.00284 0.00172 -0.00228 -0.00171 -0.00283</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">0.00173 0.00173 0.00759 -0.00321 -0.00059 0.00465 -0.00057 -0.00221 -0.00367 -0.00064 -0.00165 -0.00263 -0.00101 -0.00102 -0.00063 -0.00091 -0.00090 -0.00072 -0.00039 -0.00039 -0.00006 -0.00053 -0.00006 -0.00053 -0.00042 -0.00168 -0.00119 -0.00119 -0.00079 -0.00039 -0.00038 -0.00452 -0.00173 0.00034 -0.00057 -0.00093 0.00150 0.00112 -0.00111 0.00000 0.00095 0.00089 -0.00184 0.00363 -0.00270 -0.00093 0.00045 0.00027 -0.00072 0.00050 -0.00201 0.00150 0.00049 -0.00199 0.00150 0.00062 -0.00016 -0.00017 -0.00072 -0.00073 0.00115 -0.00014 0.00087 -0.00074 -0.00014 0.00087 -0.00073 -0.00088 0.00044 0.00044 -0.00199 -0.00239 -0.00237 0.00123 0.00122 0.00385 0.00073 0.00057 0.00056 -0.00040 -0.00041 -0.00110 0.00025 0.00002 -0.00008 -0.00110 0.00134 0.00000 -0.00101 0.00099 -0.00042 -0.00021 0.00044 0.00020 0.00027 0.00003 -0.00026 -0.00014 -0.00010 0.00002 -0.00104 0.00145 -0.00124 0.00124 0.00086 -0.00140 0.00111 -0.00115 -0.00131 -0.00109 0.00084 0.00105 0.00127 0.00124 -0.00088 -0.00091 0.00003 -0.00057 0.00064 -0.00009 -0.00069 0.00052 -0.00031 -0.00125 -0.00050 -0.00144 0.00021 0.00134 0.00022 0.00135 -0.00024 -0.00094 0.00072 0.00001 0.00037 0.00108 -0.00077 -0.00007 -0.00002 0.00030 -0.00033 0.00349 0.00381 0.00318 -0.00350 -0.00317 -0.00380</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">3.44007 3.44007 2.78637 2.62867 2.63270 2.82523 2.38034 2.55665 2.73717 2.63877 2.77857 2.80886 2.67644 2.67643 2.81590 2.65892 2.65891 2.08144 2.08609 2.08609 2.66863 2.06552 2.66863 2.06552 2.06847 2.88164 2.08851 2.08851 2.08876 2.08511 2.08510 1.90653 2.02462 1.81871 1.84139 2.27810 2.16370 1.95987 2.07010 2.25321 2.12807 2.12805 2.02706 1.89828 2.04508 2.33983 2.15412 1.95137 2.17769 2.07736 2.06074 2.14500 2.07733 2.06076 2.14501 1.92521 1.92758 1.92756 1.91453 1.91457 1.85312 2.07331 2.09545 2.11442 2.07330 2.09546 2.11442 2.10265 2.09027 2.09027 1.86018 1.88900 1.88904 1.96757 1.96757 1.88752 1.91482 1.93527 1.93527 1.89237 1.89238 1.89265 0.00017 -0.00001 3.14152 -0.00097 -3.14076 3.14148 -1.02102 1.02077 -0.00027 3.14151 0.00028 -3.14153 -3.14139 -0.00001 -0.00015 3.14152 3.14151 0.00000 -0.00105 -3.14082 3.14045 0.00069 -1.57075 1.57133 1.57106 -1.57004 -0.02211 3.13404 3.11902 -0.00802 0.02199 -3.13401 -3.11914 0.00804 -0.00014 2.11917 -2.11948 3.14137 -1.02251 1.02202 -3.12558 0.01851 0.00159 -3.13750 3.12567 -0.01838 -0.00164 3.13749 0.00531 -3.13622 -3.13881 0.00285 -0.00528 3.13624 3.13880 -0.00286 3.14154 -1.05184 1.05172 1.07159 -3.12179 -1.01822 -1.07165 1.01816 3.12172</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">0.001851 0.000357 0.005604 0.001766</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.032302e-05</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 3 4 4 5 6 7 7 7 8 9 9 10 12 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">12 13 6 10 11 18 11 8 8 10 11 9 12 13 14 15 16 20 21 22 17 23 17 24 25 19 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8195 1.8195 1.4705 1.3927 1.3935 1.4926 1.2599 1.3541 1.4504 1.3967 1.4712 1.4878 1.4168 1.4168 1.4904 1.4075 1.4075 1.1018 1.1041 1.1041 1.4122 1.0933 1.4122 1.0933 1.0948 1.5258 1.1058 1.1058 1.1057 1.1036 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0019|-DE/DX =   -0.0018|-DE/DX =   -0.0004|-DE/DX =    0.0008|-DE/DX =   -0.0004|-DE/DX =   -0.0011|-DE/DX =   -0.0015|-DE/DX =   -0.0002|-DE/DX =   -0.0008|-DE/DX =   -0.001|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 11 3 8 8 10 6 6 7 8 8 12 3 3 7 4 4 5 1 1 9 2 2 9 10 10 10 20 20 21 12 12 17 13 13 17 15 15 16 4 4 4 19 19 26 18 18 18 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 18 8 10 11 11 7 9 9 12 13 13 7 14 14 5 7 7 9 15 15 9 16 16 20 21 22 21 22 22 17 23 23 17 24 24 16 25 25 19 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">109.495 116.1012 104.185 105.5362 130.5789 123.8849 112.2283 118.6719 129.0999 121.8754 121.8771 116.2473 108.5555 117.329 134.1155 123.3963 111.7896 124.8141 118.995 118.1867 122.8134 118.9942 118.1869 122.814 110.2708 110.4518 110.4507 109.736 109.7385 106.11 118.7996 120.0103 121.1898 118.7996 120.0108 121.1892 120.5231 119.7382 119.7387 106.6946 108.3684 108.3696 112.6633 112.6635 107.926 109.6697 110.8501 110.8503 108.4479 108.4488 108.5036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =   -0.0011|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0009|-DE/DX =   -0.0006|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-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 =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 6 6 18 18 11 11 11 3 3 10 10 11 11 8 8 11 11 8 8 10 10 6 6 7 7 8 8 13 13 8 8 12 12 3 3 3 7 7 7 1 1 9 9 2 2 9 9 12 12 23 23 13 13 24 24 4 4 4 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 10 10 11 11 18 18 18 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">8 7 14 5 7 19 26 27 7 9 6 9 6 9 3 14 3 14 4 5 4 5 12 13 12 13 1 15 1 15 2 16 2 16 20 21 22 20 21 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-0.0043 -0.0014 180.0002 0.0077 -180.0293 179.9937 -58.4423 58.4289 0.0084 180.0069 -0.0095 -180.0079 -180.0039 -0.0023 0.0062 180.0043 180.0011 -0.0009 -0.0007 -180.0383 180.0058 -0.0318 -90.0469 90.1109 89.9514 -89.8909 -1.1919 179.6297 178.6587 -0.5196 1.1871 -179.6364 -178.6635 0.5129 -0.0098 121.4522 -121.4741 179.9923 -58.5457 58.528 -179.0647 1.1323 0.12 -179.683 179.0759 -1.1298 -0.1068 179.6874 0.3179 -179.6381 -179.8815 0.1625 -0.3242 179.6317 179.8841 -0.16 179.9979 -60.2834 60.2779 61.198 -179.0833 -58.5219 -61.2008 58.5179</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.7241"
                                 y3="-0.8768"
                                 z3="-2.7408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.7210"
                                 y3="-0.8676"
                                 z3="2.7419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.5241"
                                 y3="-2.0036"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.0894"
                                 y3="1.8168"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.3471"
                                 y3="2.2658"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.1526"
                                 y3="-2.2272"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.5700" y3="0.0116" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6081"
                                 y3="-1.0096"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.8279"
                                 y3="-0.8577"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.7601"
                                 y3="-0.6667"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.4120"
                                 y3="1.4348"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5220"
                                 y3="-0.7847"
                                 z3="-1.2072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.5209"
                                 y3="-0.7821"
                                 z3="1.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.1708"
                                 y3="-0.2558"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9090"
                                 y3="-0.6362"
                                 z3="-1.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.9080"
                                 y3="-0.6334"
                                 z3="1.2092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.6019"
                                 y3="-0.5605"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.1991"
                                 y3="3.2191"
                                 z3="-0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.7004"
                                 y3="3.4136"
                                 z3="-0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.8409"
                                 y3="-1.1214"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.3972"
                                 y3="0.3429"
                                 z3="-0.8883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.3979"
                                 y3="0.3434"
                                 z3="0.8866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.4661"
                                 y3="-0.5776"
                                 z3="-2.1383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.4642"
                                 y3="-0.5723"
                                 z3="2.1412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.6818"
                                 y3="-0.4444"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.2356"
                                 y3="3.6794"
                                 z3="0.8910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.2367"
                                 y3="3.6775"
                                 z3="-0.8970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.9577"
                                 y3="4.4764"
                                 z3="-0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.1492"
                                 y3="2.9393"
                                 z3="-0.8829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.1504"
                                 y3="2.9411"
                                 z3="0.8756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 Cl 2 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.04999999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,17,15,16,10,12,13,7,9,8,11,1,2,6,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:30ClClOOO1N2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;s3;;s6s7;s8;s3s7;s4s5s7;s1s9;s2s9;s10;s12;s13;s15s16;s4;s18;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3767691 0.2819825 0.2639924</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="228">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="228">0.74382 1.22403 0.97467 1.00926 1.09141 0.92299 1.79975 1.80226 1.78657 0.22703 0.22730 0.22808 0.89112 0.91768 0.72378 0.86010 0.94716 0.60525 0.74382 1.22403 0.97467 1.00926 1.09141 0.92302 1.79973 1.80227 1.78659 0.22703 0.22730 0.22808 0.89082 0.91778 0.72397 0.85964 0.94736 0.60557 1.13253 0.85899 0.97645 0.89303 1.04770 1.12845 1.21606 0.23492 0.24903 0.43287 1.13229 0.85935 0.94376 0.88997 1.10855 1.08886 1.25899 0.26188 0.25277 0.46261 1.13251 0.85918 0.97309 0.86253 1.16088 1.20054 1.02189 0.31959 0.33668 0.38327 1.16026 0.82963 0.93804 0.82198 0.71127 1.12615 0.92835 -0.01020 0.22552 0.26035 1.17411 0.81382 0.74853 0.40348 0.91298 0.92100 0.88193 -0.06458 0.06224 0.24008 1.17424 0.81362 0.76555 0.38899 0.94965 0.87761 0.81491 -0.15598 0.07887 0.28381 1.17420 0.81371 0.75588 0.32258 0.91365 0.83534 0.91216 -0.13731 0.16165 -0.43211 1.17443 0.81376 0.78449 0.30440 0.98503 0.76261 0.78915 -0.08836 0.01643 0.16214 1.17450 0.81365 0.79840 0.21063 0.80613 0.92756 0.75763 0.06870 0.08002 0.16485 1.17434 0.81375 0.74309 0.71529 0.92881 0.84056 0.83284 0.09506 0.25462 -0.02672 1.17434 0.81375 0.74310 0.71522 0.92862 0.84057 0.83290 0.09486 0.25475 -0.02676 1.17409 0.81434 0.72628 0.70637 0.86644 0.96146 0.95174 0.14918 0.20379 0.22249 1.17433 0.81404 0.75212 0.50413 0.90717 0.77979 0.95022 -0.00403 0.22612 0.13701 1.17434 0.81404 0.75212 0.50423 0.90710 0.77974 0.95020 -0.00412 0.22620 0.13716 1.17438 0.81412 0.75688 0.52335 0.94949 0.75798 0.91656 0.14666 0.23313 -0.05389 1.17433 0.81423 0.75022 0.57245 0.92992 0.70173 0.98757 0.05776 0.03951 0.19419 1.17418 0.81433 0.72642 0.67892 0.86484 0.93352 0.94044 0.11348 0.20091 0.23090 0.50806 0.24177 0.50558 0.23301 0.50558 0.23299 0.51521 0.22402 0.51524 0.22397 0.51813 0.23813 0.51756 0.25574 0.51757 0.25573 0.51162 0.27331 0.51231 0.25832 0.51226 0.25840</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3314 2.8415 -0.0023</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6755</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.0229 -130.6639 -121.9525</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8073 -0.0049 -0.0054</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.8569 -11.7841 -3.0727 -4.8073 -0.0049 -0.0054</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.4605 67.4588 0.0024 -19.7207 -16.1345 0.0079 9.0178 8.4043 -0.0413 -0.0072</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2750.6618 -1942.1967 -1455.5119 -42.2203 -0.2026 -52.0437 -0.5367 -0.2055 -0.3284 -960.1404 -728.8302 -575.3360 -0.0517 -0.0084 6.8261</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.75209"
                                 y3="-0.892199"
                                 z3="-2.79152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.750627"
                                 y3="-0.883987"
                                 z3="2.793099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.586566"
                                 y3="-2.035491"
                                 z3="0.001304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.123478"
                                 y3="1.860209"
                                 z3="-0.002158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.42242"
                                 y3="2.28066"
                                 z3="-0.002329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.136564"
                                 y3="-2.27996"
                                 z3="0.001687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.598929"
                                 y3="0.002431"
                                 z3="-0.00059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.591101"
                                 y3="-1.040597"
                                 z3="0.000649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.8912"
                                 y3="-0.913081"
                                 z3="0.000864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.826614"
                                 y3="-0.663604"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.460359"
                                 y3="1.467121"
                                 z3="-0.002019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.636832"
                                 y3="-0.8491"
                                 z3="-1.202209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.636209"
                                 y3="-0.845503"
                                 z3="1.204128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.248822"
                                 y3="-0.217801"
                                 z3="-0.000619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.039625"
                                 y3="-0.7361"
                                 z3="-1.225059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.038966"
                                 y3="-0.732297"
                                 z3="1.227381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.737813"
                                 y3="-0.681329"
                                 z3="0.001266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.128421"
                                 y3="3.331381"
                                 z3="-0.002886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.642904"
                                 y3="3.516758"
                                 z3="-0.003073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.922237"
                                 y3="-1.089887"
                                 z3="0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.455409"
                                 y3="0.411834"
                                 z3="-0.883773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.455471"
                                 y3="0.413849"
                                 z3="0.881074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.569461"
                                 y3="-0.69556"
                                 z3="-2.18054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.568301"
                                 y3="-0.688834"
                                 z3="2.183014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.829552"
                                 y3="-0.599432"
                                 z3="0.001428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.354182"
                                 y3="3.767999"
                                 z3="0.891148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.354302"
                                 y3="3.767156"
                                 z3="-0.897267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.885833"
                                 y3="4.595487"
                                 z3="-0.003573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.094846"
                                 y3="3.056596"
                                 z3="-0.898574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.094975"
                                 y3="3.057381"
                                 z3="0.892761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 Cl 2 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.04999999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,17,15,16,10,12,13,7,9,8,11,1,2,6,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:30ClClOOO1N2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;s3;;s6s7;s8;s3s7;s4s5s7;s1s9;s2s9;s10;s12;s13;s15s16;s4;s18;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.584625 0.000000 4.500401 4.500771 0.000000 4.015335 4.013493 4.609044 0.000000 5.284330 5.281821 4.319272 2.337074 0.000000 3.646218 3.647219 1.470467 4.262318 4.738428 0.000000 3.757253 3.756440 2.264632 2.372403 2.422492 2.328755 0.000000 3.101998 3.102021 2.229730 2.938257 3.792689 1.354087 1.450389 0.000000 2.795925 2.795923 3.654403 2.953086 4.602181 2.445442 2.653093 1.487775 0.000000 4.544418 4.543881 1.392730 3.698186 2.971880 2.338564 1.396716 2.267079 3.726175 0.000000 4.271141 4.269526 3.679217 1.393474 1.259923 3.761047 1.471231 2.654104 3.345923 2.531135 0.000000 1.819488 4.092562 4.548963 3.446617 5.264280 3.344915 3.555157 2.539138 1.416844 4.626226 4.049436 0.000000 4.092561 1.819495 4.549141 3.445650 5.263165 3.345415 3.554779 2.539160 1.416845 4.626003 4.048674 2.406340 0.000000 5.766547 5.765687 2.463147 4.619154 3.094842 3.733451 2.659029 3.749123 5.186833 1.490441 3.257988 6.040139 6.039786 0.000000 2.776866 4.626768 5.903085 4.271010 6.358447 4.618330 4.853961 3.844119 2.479908 5.993220 5.157506 1.407522 2.807579 7.408734 0.000000 4.626763 2.776864 5.903236 4.270117 6.357423 4.618727 4.853638 3.844126 2.479904 5.993022 5.156820 2.807585 1.407509 7.408410 2.452444 0.000000 4.093734 4.093736 6.467729 4.622661 6.835339 5.129831 5.380366 4.343796 2.856031 6.564451 5.624664 2.427060 2.427049 8.000074 1.412211 1.412212 0.000000 5.099419 5.096469 6.014523 1.492582 2.758769 5.752161 3.750419 4.430792 4.312459 4.969119 2.449426 4.603271 4.601812 5.635330 5.149099 5.147651 5.397182 0.000000 5.292248 5.289735 6.979678 2.421624 4.249094 6.428640 4.781211 5.075458 4.493167 6.119806 3.719040 4.527547 4.526224 6.975627 4.640138 4.638693 4.691758 1.525787 0.000000 6.327043 6.326402 2.519826 5.633042 4.196389 3.968324 3.498219 4.331417 5.816125 2.138540 4.303823 6.672740 6.672487 1.101828 8.063373 8.063144 8.669682 6.712433 8.020117 0.000000 5.697196 6.503948 3.203955 4.651952 2.898706 4.364003 3.017797 4.221923 5.578907 2.142550 3.295670 6.229507 6.561100 1.104118 7.590109 7.869667 8.313072 5.505561 6.899682 1.804085 0.000000 6.504798 5.695934 3.204070 4.651689 2.898047 4.364066 3.017686 4.221838 5.578745 2.142532 3.295440 6.561346 6.228876 1.104114 7.869856 7.589477 8.312844 5.505037 6.899271 1.804110 1.764848 0.000000 2.889557 5.720001 6.667273 4.991503 7.035988 5.423939 5.652577 4.710298 3.461058 6.757616 5.892558 2.171580 3.900760 8.130550 1.093304 3.449160 2.188338 5.727057 5.118262 8.776138 8.204051 8.660473 0.000000 5.719999 2.889563 6.667514 4.990173 7.034370 5.424539 5.652100 4.710316 3.461060 6.757315 5.891514 3.900768 2.171576 8.130039 3.449159 1.093306 2.188336 5.724777 5.115968 8.775774 8.660056 8.203162 4.363559 0.000000 4.950956 4.950963 7.553879 5.530131 7.802951 6.198284 6.456594 5.438576 3.950822 7.656435 6.620698 3.421189 3.421181 9.086392 2.174118 2.174124 1.094807 6.127964 5.205551 9.764115 9.381723 9.381480 2.521518 2.521520 0.000000 6.041799 5.145775 6.281390 2.119170 2.699646 6.162879 4.064984 4.896092 4.925047 5.152305 2.704703 5.446456 5.034284 5.643586 6.023551 5.646164 6.110060 1.105820 2.202523 6.727537 5.588761 5.298207 6.689813 6.076031 6.836458 0.000000 5.149941 6.039272 6.281811 2.119186 2.699574 6.163414 4.065253 4.896613 4.925701 5.152570 2.704625 5.036609 5.445606 5.643681 5.648496 6.022747 6.110793 1.105820 2.202525 6.727746 5.298816 5.588090 6.079354 6.688109 6.837184 1.788415 0.000000 6.258812 6.255773 7.998265 3.393977 4.890754 7.510439 5.765391 6.156352 5.597646 7.061530 4.580795 5.580525 5.578999 7.797547 5.590088 5.588403 5.592374 2.164824 1.105745 8.869798 7.647814 7.647276 5.963973 5.961201 5.970988 2.550084 2.550103 0.000000 4.580308 5.564492 6.975296 2.675045 4.670228 6.303278 4.876297 4.980954 4.244536 6.234422 3.996214 3.944165 4.456241 7.195145 3.922211 4.445982 4.181045 2.178208 1.103595 8.200049 7.064051 7.284086 4.230437 5.069073 4.653510 3.115595 2.550142 1.792456 0.000000 5.565649 4.577438 6.974874 2.675002 4.670261 6.302703 4.876035 4.980391 4.243716 6.234169 3.996243 4.456388 3.942071 7.195047 4.446125 3.919790 4.179909 2.178209 1.103592 8.199850 7.284402 7.063762 5.069897 4.227241 4.652383 2.550166 3.115596 1.792464 1.791335 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3606437 0.2678710 0.2493332</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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 52433 LenC2= 9281 LenP2D= 29387.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 228 RedAO= T EigKep= 6.58D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.93132210971</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.90206488522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029257224495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.17052701104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268462125818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.01675355467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.153773456363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.28019310124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263439546562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30497930502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024786203781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30790951654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002930211527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30862478524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000715268692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30866768421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042898978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30867192686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004242647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30860618573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065741136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30860673608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000550353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30860656251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000173570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30860732381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000761301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30860735827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30860736058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30860736075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30860736074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.30860736079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</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">-1701.30860736</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.696538885098e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.501374642631e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.358044029165e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=346956349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177298 IEndB=      177298 NGot=   402653184 MDV=    61701216</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701216 LenY=    61648791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.17236802e-01 1.11792152e+00 -9.11314445e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021107260 -0.001646889 -0.031240429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021097376 -0.001585898 0.031201314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031599507 -0.014729028 -0.000006942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009679676 -0.025727131 0.000045917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012324529 0.008187125 0.000038525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034337232 -0.028074297 0.000028595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005051093 0.002529911 0.000053947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014590102 -0.007194973 -0.000082477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005248069 -0.004601964 0.000059039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033946135 0.012012687 -0.000010950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001418297 0.016677196 -0.000112971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025789081 0.001508250 0.019638887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025938893 0.001621123 -0.019630519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009797237 0.000955183 0.000020863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010595969 0.001591925 -0.010458260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010504007 0.001575195 0.010328454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004520973 0.000936569 0.000133728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005868076 0.025849266 0.000009916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004779152 -0.008956151 0.000060858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000760570 -0.005919365 -0.000009770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001460338 0.006460976 -0.002724186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001447560 0.006465612 0.002710296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089842 -0.000231170 -0.005661221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000116500 -0.000217173 0.005694863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005510283 0.000417650 0.000004242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006533884 0.003900779 0.003585003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006543646 0.003906250 -0.003604307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000273070 0.006550089 -0.000012125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002888912 -0.001149387 -0.005810733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002853730 -0.001112361 0.005750445</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034337232</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011976844</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">-1701.33134380840</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33159223619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000248427796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33146376678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000128469410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33165587717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192110388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33166403402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008156845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33164372416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020309861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33164399621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33164394861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33164453237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000583759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33164460456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33164460725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33164460744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33164460750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33164460752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1701.33164461</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.695074751490e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.416953924749e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.316917534208e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=346956349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177298 IEndB=      177298 NGot=   402653184 MDV=    61701216</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701216 LenY=    61648791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-100.716831 -100.716824 -18.860135 -18.811818 -18.765311 -14.065024 -10.042494 -10.000080 -9.989621 -9.989611 -9.973270 -9.962345 -9.961724 -9.944849 -9.940703 -9.937749 -9.937728 -9.918470 -9.900234 -9.195764 -9.195750 -7.021675 -7.021668 -7.007802 -7.007794 -7.007275 -7.007268 -1.053363 -1.012951 -0.935190 -0.848927 -0.816772 -0.803033 -0.764487 -0.762205 -0.712209 -0.707501 -0.682419 -0.674325 -0.611981 -0.600652 -0.562514 -0.560647 -0.536072 -0.517395 -0.494989 -0.471830 -0.459099 -0.442273 -0.438030 -0.427283 -0.418883 -0.410339 -0.404487 -0.398699 -0.380697 -0.379057 -0.373213 -0.372129 -0.363459 -0.357825 -0.350589 -0.349016 -0.341814 -0.326384 -0.323513 -0.308899 -0.290831 -0.287586 -0.284423 -0.275559 -0.268691 -0.261777 -0.244402 -0.244240 -0.235611 -0.234090 -0.085393 -0.073182 -0.068076 -0.062371 -0.047363 -0.002872 0.005798 0.042596 0.049441 0.063835 0.079829 0.089407 0.099866 0.104358 0.108025 0.121234 0.127277 0.130804 0.146449 0.150955 0.158821 0.173177 0.174464 0.179387 0.180860 0.190022 0.196453 0.199181 0.202333 0.224329 0.228508 0.232057 0.232673 0.247093 0.254870 0.259051 0.262554 0.276896 0.283215 0.288870 0.299163 0.307955 0.315337 0.328483 0.330837 0.337069 0.341835 0.345139 0.353665 0.366397 0.368495 0.373512 0.374787 0.379269 0.394367 0.399951 0.405092 0.413675 0.424334 0.433818 0.439307 0.455221 0.467691 0.483490 0.496207 0.501418 0.502971 0.512898 0.518892 0.519080 0.530508 0.542308 0.586986 0.595903 0.596327 0.614971 0.622540 0.656942 0.685997 0.689039 0.705759 0.706481 0.723504 0.728504 0.743657 0.752770 0.756443 0.780444 0.822329 0.839697 0.850346 0.853863 0.868801 0.885346 0.888470 0.914933 0.924306 0.937602 0.944744 0.966924 0.995525 1.015051 1.019307 1.045824 1.054007 1.066820 1.072420 1.081860 1.108960 1.123033 1.141673 1.174331 1.188853 1.194230 1.208349 1.242151 1.247181 1.274010 1.300766 1.412308 1.419532 1.665050 1.684410 1.777790 5.872206 5.886920 5.896670 5.905677 5.922862 5.923066 8.815159 8.862646 22.241060 22.431323 22.489165 22.525262 22.543311 22.544605 22.609871 22.614911 22.625334 22.626190 22.663439 22.720165 22.759029 31.470623 41.461539 41.515130 41.555947 217.718772 217.773618</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1277.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T20:06:04.000+02:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">0.74384 1.22400 0.97489 1.00974 1.09174 0.92909 1.79857 1.80240 1.78634 0.22743 0.22759 0.22855 0.87213 0.91599 0.71492 0.86728 0.96489 0.64744 0.74384 1.22400 0.97489 1.00974 1.09174 0.92910 1.79856 1.80240 1.78635 0.22743 0.22759 0.22855 0.87201 0.91601 0.71502 0.86711 0.96493 0.64759 1.13265 0.85892 0.98146 0.91473 1.01926 1.10367 1.21642 0.26977 0.26460 0.44471 1.13241 0.85925 0.94999 0.90952 1.09562 1.06263 1.25550 0.27210 0.26988 0.46831 1.13253 0.85916 0.97421 0.86548 1.14681 1.20159 1.02655 0.31665 0.34504 0.38906 1.16047 0.82945 0.95068 0.86064 0.67442 1.09852 0.92044 0.01183 0.22477 0.27498 1.17422 0.81390 0.74414 0.47657 0.88625 0.89717 0.87324 -0.07442 0.02978 0.25196 1.17435 0.81371 0.76385 0.43981 0.91942 0.86564 0.79888 -0.15158 0.04537 0.27771 1.17428 0.81379 0.75342 0.38989 0.89520 0.82651 0.89746 -0.12756 0.17924 -0.39779 1.17454 0.81380 0.78429 0.34518 0.97068 0.75037 0.76932 -0.10065 0.01262 0.17389 1.17456 0.81367 0.79602 0.26618 0.80193 0.91194 0.74559 0.06222 0.07367 0.16867 1.17449 0.81377 0.74387 0.74128 0.91025 0.82572 0.79462 0.05627 0.25325 -0.01996 1.17449 0.81377 0.74387 0.74131 0.91017 0.82576 0.79467 0.05624 0.25323 -0.01994 1.17414 0.81435 0.72584 0.72077 0.85341 0.95451 0.94772 0.14558 0.20077 0.22175 1.17437 0.81409 0.75265 0.51921 0.89740 0.77701 0.94625 0.00747 0.22995 0.12690 1.17437 0.81409 0.75265 0.51921 0.89738 0.77703 0.94626 0.00738 0.22999 0.12696 1.17442 0.81415 0.75727 0.53834 0.94532 0.75186 0.90483 0.14607 0.23662 -0.05537 1.17444 0.81420 0.75087 0.60116 0.92378 0.67058 0.97932 0.06447 0.04821 0.19449 1.17421 0.81436 0.72574 0.68747 0.85705 0.92663 0.93708 0.11393 0.20109 0.23124 0.50485 0.24916 0.50097 0.23723 0.50097 0.23720 0.51040 0.22643 0.51040 0.22643 0.51346 0.24439 0.51249 0.25693 0.51249 0.25693 0.50700 0.28146 0.50831 0.26126 0.50831 0.26125</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.026826 -0.026858 -0.206179 -0.275204 -0.257082 -0.006203 -0.072818 0.052840 0.595551 0.305965 0.185528 -0.293568 -0.293579 -0.758842 -0.245287 -0.245296 -0.213500 -0.221531 -0.668809 0.245988 0.261803 0.261830 0.263170 0.263171 0.242156 0.230587 0.230588 0.211532 0.230434 0.230440</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">-1.11078580e+00 1.24272810e+00 -9.54446512e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8233 3.1587 -0.0024</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2366</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.6868 -130.1066 -123.5636</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0920 -0.0031 0.0071</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.7656 -11.6543 -5.1113 -3.0920 -0.0031 0.0071</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.8590 82.5341 0.0091 -18.7634 -15.7497 0.0223 9.3235 11.6455 -0.0345 0.0161</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2861.9147 -2037.4470 -1513.3691 -65.9903 0.1109 -93.7737 -0.2035 0.0999 -0.1031 -1015.4392 -762.0813 -605.6417 0.1448 0.1344 -5.7673</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">-1701.3316446</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.252E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.123E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.4648035,-8.6646807,-3.8001227,-2.298839,-0.0023053,0.0052558</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H11Cl2N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1107858 1.2427281 -0.0009544</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="-0.7520903"
                        y3="-0.8921992"
                        z3="-2.79152024">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000320631 -0.000004415 0.000151688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000319886 -0.000004102 -0.000154023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.003175911 0.001532301 -0.000005873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000391307 -0.001016215 -0.000019059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000231190 -0.000298828 -0.000030693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.002435509 0.001126858 0.000017394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000426560 0.000181321 -0.000009674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000625997 0.000122934 -0.000013706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000459662 0.000105301 -0.000006155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.001445773 -0.001782065 -0.000007507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000346124 -0.000351641 0.000080405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000266080 -0.000039780 0.000424732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000277146 -0.000034308 -0.000424787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000286900 0.000023736 -0.000001565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000523792 -0.000092827 -0.000230779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000515107 -0.000104864 0.000234420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000411592 -0.000018623 -0.000002746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000109547 0.001839041 -0.000004601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000531939 0.000166415 -0.000003118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005373 0.000240727 0.000000584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003656 -0.000254903 0.000016743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004011 -0.000254622 -0.000015723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000067558 0.000048045 0.000217554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000066198 0.000047946 -0.000218298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000169746 0.000012340 0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000274709 -0.000419181 -0.000102240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000275991 -0.000418203 0.000103840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003366 -0.000323623 0.000000943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000071311 -0.000014206 0.000177759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000071962 -0.000014556 -0.000175857</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.75062684"
                        y3="-0.88398681"
                        z3="2.79309892"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.58656641"
                        y3="-2.03549061"
                        z3="0.0013039"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.12347786"
                        y3="1.86020873"
                        z3="-0.00215753"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.42242034"
                        y3="2.28065986"
                        z3="-0.00232871"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.13656394"
                        y3="-2.27996034"
                        z3="0.0016873"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.59892871"
                        y3="0.00243129"
                        z3="-0.00058964"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.59110058"
                        y3="-1.04059726"
                        z3="0.00064901"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.89119972"
                        y3="-0.91308092"
                        z3="0.00086398"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8266142"
                        y3="-0.6636042"
                        z3="-0.00004109"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.46035939"
                        y3="1.46712093"
                        z3="-0.00201867"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.63683214"
                        y3="-0.84910013"
                        z3="-1.202209"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.63620895"
                        y3="-0.84550349"
                        z3="1.20412843"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.24882175"
                        y3="-0.21780058"
                        z3="-0.00061926"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.0396251"
                        y3="-0.7360998"
                        z3="-1.2250593"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.03896563"
                        y3="-0.73229707"
                        z3="1.22738142"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.73781262"
                        y3="-0.68132949"
                        z3="0.00126629"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.12842052"
                        y3="3.33138088"
                        z3="-0.00288644"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.64290429"
                        y3="3.51675785"
                        z3="-0.00307341"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.92223702"
                        y3="-1.08988719"
                        z3="0.00032551"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.45540861"
                        y3="0.41183354"
                        z3="-0.88377253"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.45547067"
                        y3="0.41384937"
                        z3="0.88107401"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.56946082"
                        y3="-0.69555985"
                        z3="-2.18054"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.56830117"
                        y3="-0.68883402"
                        z3="2.18301375"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82955218"
                        y3="-0.59943152"
                        z3="0.00142794"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.35418188"
                        y3="3.76799925"
                        z3="0.89114765"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.35430222"
                        y3="3.76715621"
                        z3="-0.8972672"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.88583265"
                        y3="4.59548736"
                        z3="-0.00357262"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.09484595"
                        y3="3.05659615"
                        z3="-0.8985738"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.09497472"
                        y3="3.05738108"
                        z3="0.89276131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.04999999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,17,15,16,10,12,13,7,9,8,11,1,2,6,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:30ClClOOO1N2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;s3;;s6s7;s8;s3s7;s4s5s7;s1s9;s2s9;s10;s12;s13;s15s16;s4;s18;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090426</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H11Cl2NO3)]</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="-0.75209"
                        y3="-0.8922"
                        z3="-2.79152"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.75063"
                        y3="-0.88399"
                        z3="2.7931"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.58657"
                        y3="-2.03549"
                        z3="0.0013"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.12348"
                        y3="1.86021"
                        z3="-0.00216"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.42242"
                        y3="2.28066"
                        z3="-0.00233"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.13656"
                        y3="-2.27996"
                        z3="0.00169"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.59893"
                        y3="0.00243"
                        z3="-0.00059"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.5911"
                        y3="-1.0406"
                        z3="0.00065"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.8912"
                        y3="-0.91308"
                        z3="0.00086"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.82661"
                        y3="-0.6636"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.46036"
                        y3="1.46712"
                        z3="-0.00202"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.63683"
                        y3="-0.8491"
                        z3="-1.20221"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.63621"
                        y3="-0.8455"
                        z3="1.20413"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.24882"
                        y3="-0.2178"
                        z3="-0.00062"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.03963"
                        y3="-0.7361"
                        z3="-1.22506"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.03897"
                        y3="-0.7323"
                        z3="1.22738"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.73781"
                        y3="-0.68133"
                        z3="0.00127"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.12842"
                        y3="3.33138"
                        z3="-0.00289"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.6429"
                        y3="3.51676"
                        z3="-0.00307"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.92224"
                        y3="-1.08989"
                        z3="0.00033"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.45541"
                        y3="0.41183"
                        z3="-0.88377"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.45547"
                        y3="0.41385"
                        z3="0.88107"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.56946"
                        y3="-0.69556"
                        z3="-2.18054"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.5683"
                        y3="-0.68883"
                        z3="2.18301"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82955"
                        y3="-0.59943"
                        z3="0.00143"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.35418"
                        y3="3.7680"
                        z3="0.89115"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.3543"
                        y3="3.76716"
                        z3="-0.89727"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.88583"
                        y3="4.59549"
                        z3="-0.00357"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.09485"
                        y3="3.0566"
                        z3="-0.89857"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.09497"
                        y3="3.05738"
                        z3="0.89276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <formula concise="C 13 H 11 Cl 2 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.04999999999984</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/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,17,15,16,10,12,13,7,9,8,11,1,2,6,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:30ClClOOO1N2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;s3;;s6s7;s8;s3s7;s4s5s7;s1s9;s2s9;s10;s12;s13;s15s16;s4;s18;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/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-9799.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=000090426-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">000090426</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.003179 0.000614 0.007833 0.003731</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.557641e-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">1703.6300211468</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.75209"
                                 y3="-0.892199"
                                 z3="-2.79152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.750627"
                                 y3="-0.883987"
                                 z3="2.793099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.586566"
                                 y3="-2.035491"
                                 z3="0.001304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.123478"
                                 y3="1.860209"
                                 z3="-0.002158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.42242"
                                 y3="2.28066"
                                 z3="-0.002329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.136564"
                                 y3="-2.27996"
                                 z3="0.001687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.598929"
                                 y3="0.002431"
                                 z3="-0.00059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.591101"
                                 y3="-1.040597"
                                 z3="0.000649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.8912"
                                 y3="-0.913081"
                                 z3="0.000864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.826614"
                                 y3="-0.663604"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.460359"
                                 y3="1.467121"
                                 z3="-0.002019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.636832"
                                 y3="-0.8491"
                                 z3="-1.202209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.636209"
                                 y3="-0.845503"
                                 z3="1.204128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.248822"
                                 y3="-0.217801"
                                 z3="-0.000619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.039625"
                                 y3="-0.7361"
                                 z3="-1.225059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.038966"
                                 y3="-0.732297"
                                 z3="1.227381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.737813"
                                 y3="-0.681329"
                                 z3="0.001266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.128421"
                                 y3="3.331381"
                                 z3="-0.002886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.642904"
                                 y3="3.516758"
                                 z3="-0.003073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.922237"
                                 y3="-1.089887"
                                 z3="0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.455409"
                                 y3="0.411834"
                                 z3="-0.883773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.455471"
                                 y3="0.413849"
                                 z3="0.881074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.569461"
                                 y3="-0.69556"
                                 z3="-2.18054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.568301"
                                 y3="-0.688834"
                                 z3="2.183014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.829552"
                                 y3="-0.599432"
                                 z3="0.001428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.354182"
                                 y3="3.767999"
                                 z3="0.891148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.354302"
                                 y3="3.767156"
                                 z3="-0.897267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.885833"
                                 y3="4.595487"
                                 z3="-0.003573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.094846"
                                 y3="3.056596"
                                 z3="-0.898574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.094975"
                                 y3="3.057381"
                                 z3="0.892761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 Cl 2 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.04999999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,17,15,16,10,12,13,7,9,8,11,1,2,6,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:30ClClOOO1N2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;s3;;s6s7;s8;s3s7;s4s5s7;s1s9;s2s9;s10;s12;s13;s15s16;s4;s18;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.584625 0.000000 4.500401 4.500771 0.000000 4.015334 4.013494 4.609045 0.000000 5.284329 5.281821 4.319273 2.337074 0.000000 3.646217 3.647220 1.470466 4.262318 4.738428 0.000000 3.757252 3.756441 2.264632 2.372403 2.422492 2.328754 0.000000 3.101998 3.102022 2.229730 2.938257 3.792689 1.354087 1.450388 0.000000 2.795925 2.795923 3.654403 2.953086 4.602181 2.445442 2.653094 1.487776 0.000000 4.544418 4.543881 1.392731 3.698186 2.971880 2.338563 1.396715 2.267078 3.726175 0.000000 4.271140 4.269526 3.679218 1.393474 1.259923 3.761047 1.471231 2.654104 3.345923 2.531135 0.000000 1.819488 4.092562 4.548962 3.446617 5.264279 3.344914 3.555157 2.539138 1.416843 4.626226 4.049435 0.000000 4.092560 1.819496 4.549141 3.445650 5.263165 3.345415 3.554779 2.539160 1.416845 4.626003 4.048673 2.406340 0.000000 5.766547 5.765688 2.463148 4.619155 3.094843 3.733451 2.659029 3.749122 5.186834 1.490442 3.257989 6.040139 6.039786 0.000000 2.776866 4.626767 5.903085 4.271010 6.358447 4.618329 4.853961 3.844119 2.479907 5.993220 5.157506 1.407522 2.807578 7.408734 0.000000 4.626763 2.776865 5.903236 4.270118 6.357424 4.618727 4.853639 3.844126 2.479904 5.993022 5.156820 2.807584 1.407510 7.408410 2.452443 0.000000 4.093734 4.093737 6.467729 4.622661 6.835339 5.129832 5.380367 4.343797 2.856031 6.564451 5.624664 2.427060 2.427050 8.000075 1.412211 1.412212 0.000000 5.099419 5.096469 6.014523 1.492582 2.758769 5.752161 3.750420 4.430792 4.312459 4.969119 2.449426 4.603271 4.601811 5.635331 5.149099 5.147651 5.397182 0.000000 5.292248 5.289735 6.979678 2.421624 4.249094 6.428639 4.781211 5.075458 4.493167 6.119806 3.719039 4.527547 4.526224 6.975627 4.640138 4.638693 4.691758 1.525786 0.000000 6.327043 6.326402 2.519827 5.633042 4.196389 3.968324 3.498219 4.331416 5.816125 2.138540 4.303823 6.672740 6.672487 1.101827 8.063373 8.063144 8.669682 6.712434 8.020116 0.000000 5.697196 6.503949 3.203956 4.651952 2.898706 4.364003 3.017797 4.221923 5.578908 2.142550 3.295671 6.229507 6.561100 1.104119 7.590110 7.869667 8.313073 5.505562 6.899682 1.804086 0.000000 6.504798 5.695935 3.204070 4.651690 2.898048 4.364066 3.017686 4.221838 5.578746 2.142532 3.295441 6.561346 6.228876 1.104114 7.869857 7.589477 8.312844 5.505038 6.899271 1.804109 1.764848 0.000000 2.889558 5.720001 6.667273 4.991503 7.035988 5.423939 5.652577 4.710299 3.461058 6.757616 5.892557 2.171580 3.900759 8.130551 1.093304 3.449159 2.188338 5.727057 5.118262 8.776138 8.204052 8.660474 0.000000 5.719999 2.889563 6.667513 4.990173 7.034370 5.424539 5.652100 4.710316 3.461060 6.757315 5.891514 3.900768 2.171576 8.130039 3.449158 1.093306 2.188336 5.724776 5.115969 8.775774 8.660056 8.203162 4.363559 0.000000 4.950956 4.950962 7.553878 5.530131 7.802951 6.198283 6.456594 5.438576 3.950822 7.656435 6.620697 3.421189 3.421181 9.086392 2.174118 2.174123 1.094806 6.127964 5.205551 9.764115 9.381724 9.381480 2.521518 2.521520 0.000000 6.041798 5.145774 6.281390 2.119170 2.699646 6.162878 4.064984 4.896092 4.925047 5.152305 2.704702 5.446456 5.034284 5.643587 6.023551 5.646164 6.110060 1.105820 2.202523 6.727536 5.588761 5.298207 6.689813 6.076031 6.836458 0.000000 5.149940 6.039272 6.281811 2.119185 2.699573 6.163413 4.065253 4.896613 4.925701 5.152570 2.704624 5.036608 5.445605 5.643682 5.648496 6.022746 6.110793 1.105820 2.202524 6.727746 5.298816 5.588090 6.079354 6.688108 6.837184 1.788415 0.000000 6.258811 6.255774 7.998265 3.393977 4.890753 7.510438 5.765391 6.156351 5.597646 7.061530 4.580794 5.580525 5.578999 7.797547 5.590088 5.588403 5.592373 2.164824 1.105745 8.869798 7.647814 7.647276 5.963972 5.961200 5.970987 2.550084 2.550103 0.000000 4.580308 5.564492 6.975296 2.675045 4.670227 6.303278 4.876297 4.980954 4.244536 6.234422 3.996214 3.944164 4.456241 7.195146 3.922211 4.445982 4.181045 2.178208 1.103595 8.200049 7.064052 7.284086 4.230437 5.069073 4.653511 3.115596 2.550142 1.792456 0.000000 5.565649 4.577438 6.974874 2.675002 4.670261 6.302703 4.876036 4.980391 4.243716 6.234169 3.996243 4.456387 3.942070 7.195047 4.446125 3.919789 4.179908 2.178209 1.103591 8.199850 7.284403 7.063763 5.069897 4.227241 4.652383 2.550167 3.115596 1.792463 1.791335 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H11Cl2NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.731259"
                                 y3="-0.833637"
                                 z3="-2.790883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.730119"
                                 y3="-0.821183"
                                 z3="2.793728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.540796"
                                 y3="-2.152417"
                                 z3="0.003412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.290485"
                                 y3="1.869939"
                                 z3="-0.003478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.60869"
                                 y3="2.166316"
                                 z3="-0.003562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.079757"
                                 y3="-2.31866"
                                 z3="0.003724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.664033"
                                 y3="-0.064397"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.601643"
                                 y3="-1.051792"
                                 z3="0.001638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.871671"
                                 y3="-0.844852"
                                 z3="0.001492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.854176"
                                 y3="-0.795404"
                                 z3="0.001057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.604326"
                                 y3="1.40562"
                                 z3="-0.002799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.612626"
                                 y3="-0.741852"
                                 z3="-1.201763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.61214"
                                 y3="-0.736427"
                                 z3="1.204571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.298274"
                                 y3="-0.426625"
                                 z3="0.00039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.007323"
                                 y3="-0.553695"
                                 z3="-1.224949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.006795"
                                 y3="-0.54803"
                                 z3="1.227487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.701729"
                                 y3="-0.460555"
                                 z3="0.001209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.11796"
                                 y3="3.352515"
                                 z3="-0.00538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.384381"
                                 y3="3.61896"
                                 z3="-0.005978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.923881"
                                 y3="-1.333618"
                                 z3="0.002124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.538498"
                                 y3="0.190321"
                                 z3="-0.88321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.538428"
                                 y3="0.193699"
                                 z3="0.881635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.534087"
                                 y3="-0.485499"
                                 z3="-2.180555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.533163"
                                 y3="-0.47546"
                                 z3="2.182992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.787494"
                                 y3="-0.320143"
                                 z3="0.001114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.623194"
                                 y3="3.763278"
                                 z3="0.888405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.623512"
                                 y3="3.761042"
                                 z3="-0.900009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.569025"
                                 y3="4.709179"
                                 z3="-0.007349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.860262"
                                 y3="3.18304"
                                 z3="-0.901206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.860593"
                                 y3="3.18522"
                                 z3="0.890127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 Cl 2 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.04999999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,17,15,16,10,12,13,7,9,8,11,1,2,6,5,4,3/E:(5,6)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:30ClClOOO1N2C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;s3;;s6s7;s8;s3s7;s4s5s7;s1s9;s2s9;s10;s12;s13;s15s16;s4;s18;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3606437 0.2678710 0.2493332</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 52433 LenC2= 9281 LenP2D= 29387.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 228 RedAO= T EigKep= 6.58D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.99289723139</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.36139916365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.631498067731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.00117304817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.639773884512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.29791289061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296739842444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.29551570260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002397188010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.32116867959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025652976987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33143702530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010268345709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33158143249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144407190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33166302598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081593493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33167246272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009436742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33161739366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055069057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33160881933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008574335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33161925785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010438515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33161915462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000103226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33161938096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33161940052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33161940168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33161940181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.33161940175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000061</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">-1701.33161940</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.695074955192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.416954384456e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.316917788716e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=346956721.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177670 IEndB=      177670 NGot=   939524096 MDV=   598571756</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571756 LenY=   598519331</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523564 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=346788162.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.25D-14 1.08D-09 XBig12= 3.80D+02 9.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.25D-14 1.08D-09 XBig12= 1.65D+02 3.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.25D-14 1.08D-09 XBig12= 8.73D-01 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.25D-14 1.08D-09 XBig12= 6.91D-04 2.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.25D-14 1.08D-09 XBig12= 1.97D-07 4.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.25D-14 1.08D-09 XBig12= 1.97D-11 4.88D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.25D-14 1.08D-09 XBig12= 3.02D-15 9.86D-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 463 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 171.09 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">214.765 -11.697 140.610 0.023 0.075 157.900</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">396.386 -18.911 256.693 0.051 0.200 307.989</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">PT2324S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T20:16:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-100.71683 -100.71682 -18.86013 -18.81182 -18.76531 -14.06502 -10.04250 -10.00007 -9.98961 -9.98960 -9.97327 -9.96235 -9.96171 -9.94485 -9.94069 -9.93774 -9.93772 -9.91847 -9.90024 -9.19576 -9.19575 -7.02167 -7.02167 -7.00780 -7.00779 -7.00727 -7.00727 -1.05336 -1.01295 -0.93519 -0.84892 -0.81677 -0.80303 -0.76448 -0.76220 -0.71221 -0.70750 -0.68242 -0.67432 -0.61198 -0.60065 -0.56251 -0.56065 -0.53607 -0.51739 -0.49499 -0.47183 -0.45910 -0.44227 -0.43803 -0.42728 -0.41888 -0.41034 -0.40448 -0.39870 -0.38070 -0.37905 -0.37321 -0.37213 -0.36346 -0.35783 -0.35059 -0.34901 -0.34181 -0.32639 -0.32351 -0.30890 -0.29083 -0.28758 -0.28442 -0.27556 -0.26869 -0.26178 -0.24440 -0.24424 -0.23561 -0.23409</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.08539 -0.07318 -0.06807 -0.06237 -0.04736 -0.00287 0.00581 0.04260 0.04944 0.06384 0.07983 0.08942 0.09986 0.10437 0.10803 0.12124 0.12728 0.13081 0.14649 0.15095 0.15883 0.17318 0.17447 0.17940 0.18086 0.19004 0.19645 0.19918 0.20232 0.22443 0.22851 0.23205 0.23267 0.24709 0.25487 0.25907 0.26255 0.27693 0.28322 0.28887 0.29918 0.30797 0.31533 0.32849 0.33087 0.33708 0.34186 0.34514 0.35367 0.36642 0.36849 0.37355 0.37479 0.37927 0.39439 0.39996 0.40510 0.41369 0.42439 0.43382 0.43938 0.45522 0.46768 0.48350 0.49621 0.50142 0.50296 0.51291 0.51889 0.51909 0.53052 0.54230 0.58699 0.59590 0.59634 0.61496 0.62256 0.65695 0.68601 0.68904 0.70575 0.70646 0.72350 0.72850 0.74366 0.75277 0.75645 0.78046 0.82233 0.83970 0.85035 0.85387 0.86880 0.88535 0.88849 0.91495 0.92430 0.93763 0.94474 0.96695 0.99555 1.01504 1.01931 1.04583 1.05401 1.06680 1.07243 1.08194 1.10897 1.12306 1.14164 1.17435 1.18881 1.19428 1.20834 1.24213 1.24719 1.27401 1.30079 1.41232 1.41954 1.66505 1.68441 1.77780 5.87221 5.88692 5.89666 5.90567 5.92286 5.92306 8.81516 8.86264 22.24107 22.43133 22.48917 22.52527 22.54331 22.54461 22.60987 22.61491 22.62534 22.62620 22.66345 22.72017 22.75904 31.47063 41.46154 41.51513 41.55595 217.71877 217.77362</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.026807 -0.026837 -0.206187 -0.275251 -0.257079 -0.006226 -0.072796 0.052849 0.595718 0.306001 0.185504 -0.293735 -0.293752 -0.758871 -0.245206 -0.245213 -0.213524 -0.221425 -0.668826 0.245987 0.261809 0.261837 0.263148 0.263149 0.242169 0.230575 0.230576 0.211537 0.230434 0.230440</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.026807 -0.026837 -0.206187 -0.275251 -0.257079 -0.006226 -0.072796 0.052849 0.595718 0.306001 0.185504 -0.293735 -0.293752 0.010762 0.017942 0.017936 0.028645 0.239726 0.003585</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">-1.04249310e+00 1.30072879e+00 -2.10562203e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.14765133e+02 -1.16968435e+01 1.40610261e+02 2.31285086e-02 7.48569194e-02 1.57899672e+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">-32.9578 -0.0020 -0.0016 -0.0016 4.3717 7.4385 8.1585 17.6393 26.6702</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">-32.8371 17.5863 26.5029 48.4026 52.6886 67.6019 73.7774 105.8202 122.6748 150.4165 160.8299 195.6668 205.8447 229.8753 267.4185 272.3296 276.2426 320.0520 328.2299 372.2437 386.8761 398.4671 434.5502 482.3784 486.5188 524.1428 567.8853 608.2781 663.2034 680.2419 724.5548 740.1183 740.3028 768.2323 778.8862 783.4607 799.6715 820.9445 834.6182 896.5333 935.3071 957.7373 972.8169 1018.1872 1036.6027 1053.8197 1063.3747 1068.2446 1112.1617 1136.8911 1153.5452 1154.6845 1193.1436 1216.3126 1250.6003 1275.3600 1354.3173 1355.3454 1379.8111 1390.8130 1400.1477 1406.7360 1414.8138 1444.6853 1458.3594 1462.0083 1473.2468 1485.5754 1489.4020 1560.8157 1584.0309 1599.7980 1611.1894 2992.8838 3001.1554 3003.6581 3061.2030 3083.0316 3089.3437 3105.0048 3119.4535 3149.2908 3171.9427 3182.2429</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11Cl2NO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3">
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         </module>
      </module>
   </module>
</module>
