<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084980</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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="4.1788"
                        y3="2.0660"
                        z3="0.2309"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.0653"
                        y3="-1.0448"
                        z3="0.3344"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6393"
                        y3="-1.5355"
                        z3="-1.0088"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.9158"
                        y3="0.0979"
                        z3="0.0214"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.6151"
                        y3="0.4469"
                        z3="-0.3500"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.1659"
                        y3="-0.6482"
                        z3="-0.0473"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9969"
                        y3="1.4170"
                        z3="0.6451"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7011"
                        y3="-0.4218"
                        z3="-0.4836"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.3664"
                        y3="-1.5092"
                        z3="1.1827"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.3030"
                        y3="2.4949"
                        z3="-0.3741"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7503"
                        y3="0.1053"
                        z3="-0.1850"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.6905"
                        y3="1.1145"
                        z3="-0.0692"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.1118"
                        y3="-1.2301"
                        z3="-0.1438"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0344"
                        y3="0.7775"
                        z3="0.0927"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4555"
                        y3="-1.5671"
                        z3="0.0181"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.4169"
                        y3="-0.5633"
                        z3="0.1365"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.0023"
                        y3="0.0465"
                        z3="-0.1792"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.1375"
                        y3="-1.2958"
                        z3="-0.9308"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7871"
                        y3="1.3958"
                        z3="1.4051"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.0753"
                        y3="1.6508"
                        z3="1.1871"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.5441"
                        y3="-2.2223"
                        z3="1.3036"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.4134"
                        y3="-0.9001"
                        z3="2.0910"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.2997"
                        y3="-2.0752"
                        z3="1.1037"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.5398"
                        y3="2.5440"
                        z3="-1.1568"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2646"
                        y3="2.3126"
                        z3="-0.8652"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.3538"
                        y3="3.4738"
                        z3="0.1128"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.7999"
                        y3="1.4444"
                        z3="-0.3332"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.3852"
                        y3="2.1575"
                        z3="-0.1046"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.4093"
                        y3="-2.0512"
                        z3="-0.2030"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.7361"
                        y3="-2.6168"
                        z3="0.0559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 Cl 2 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">247.03649999999988</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/C11H14Cl2N2O/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7,14H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,13,15,12,11,16,14,8,2,1,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s6;s7;s5;s11;s11;s1s12;s13;s2s14s15;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;/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-31462.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=000084980.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000084980</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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 16 8 6 7 8 8 11 27 9 17 18 10 19 20 21 22 23 24 25 26 12 13 14 28 15 29 16 16 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7289 1.7286 1.2329 1.4574 1.4614 1.4144 1.3971 1.4171 1.0146 1.5147 1.0952 1.0958 1.5147 1.0966 1.0944 1.0951 1.0946 1.0944 1.0943 1.095 1.0945 1.3841 1.3841 1.3949 1.0873 1.3947 1.0822 1.395 1.395 1.0872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 8 11 4 4 4 9 9 17 4 4 4 10 10 19 3 3 4 6 6 6 21 21 22 7 7 7 24 24 25 5 5 12 11 11 14 11 11 15 1 1 12 13 13 16 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">7 8 8 11 27 27 9 17 18 17 18 18 10 19 20 19 20 20 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26 12 13 13 14 28 28 15 29 29 12 16 16 16 30 30 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">115.7601 122.1198 122.1201 127.6044 118.119 114.2393 111.4842 109.6328 108.5611 110.9312 108.7966 107.3104 111.4928 108.5623 110.9443 109.5409 110.5717 105.5281 121.8066 124.2951 113.8884 111.1238 111.2962 110.3801 107.6358 108.1529 108.1237 111.855 111.1469 110.2742 107.4061 108.0852 107.9179 119.2393 119.189 121.5717 119.2076 120.3934 120.399 119.2227 124.1152 116.6408 117.8361 122.1629 120.001 119.997 119.0757 120.9262 122.1939 117.8061 120.0</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="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 11 11 27 27 8 8 27 27 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 13 13 5 5 12 12 11 11 28 28 11 11 29 29 1 1 12 12 13 13 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">9 17 18 9 17 18 10 19 20 10 19 20 3 5 3 5 3 4 3 4 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 28 14 28 15 29 15 29 1 16 1 16 16 30 16 30 2 15 2 15 2 14 2 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-89.9998 33.2318 150.1701 90.001 -146.7674 -29.8291 -90.0008 30.7583 146.2837 89.9983 -149.2425 -33.7171 0.003 178.9051 -179.9961 -1.094 -31.1276 150.0018 151.235 -27.6355 179.9813 -0.0045 -2.3039 177.7103 -58.9345 61.0122 -178.9231 178.5767 -61.4766 58.5881 60.7563 -179.297 -59.2323 -59.3806 60.6671 -179.6934 -179.5655 -59.5178 60.1217 64.5456 -175.4067 -55.7672 -179.9766 -0.0122 0.0088 179.9732 179.9778 -1.7576 -0.0077 178.2569 179.8931 -0.0119 -0.0713 -179.9763 0.0097 179.6501 -178.383 1.2574 0.0775 -179.8867 179.9783 0.0141 -179.9787 -0.013 0.3877 -179.6466</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8778 NPrTT= 43154 LenC2= 7572 LenP2D= 24198.</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= 204 RedAO= T EigKep= 4.51D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 13 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">0.00114 0.00276 0.00513 0.00575 0.00792 0.01126 0.01472 0.01577 0.01750 0.02039 0.02156 0.02157 0.02163 0.02178 0.02190 0.02225 0.02269 0.02433 0.04222 0.04294 0.05306 0.05523 0.05562 0.05581 0.05631 0.05756 0.05806 0.09605 0.09986 0.12821 0.13212 0.15439 0.15811 0.15915 0.15988 0.16002 0.16005 0.16027 0.16057 0.16265 0.16381 0.21777 0.22482 0.23037 0.23344 0.23785 0.24415 0.24646 0.24710 0.25001 0.25113 0.25590 0.29024 0.31015 0.31385 0.32564 0.34033 0.34169 0.34210 0.34232 0.34266 0.34284 0.34301 0.34340 0.34359 0.34941 0.35094 0.35131 0.35786 0.36187 0.37372 0.37636 0.38912 0.42501 0.43271 0.43921 0.45219 0.46507 0.46773 0.48298 0.49849 0.53697 0.59535 0.87912</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.63469969D-08.</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">0.00182900 0.00000151 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000099 0.00000029 0.00000029</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 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 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">3.42888 3.42516 2.40312 2.80342 2.79357 2.64028 2.66993 2.67794 1.92767 2.91606 2.09193 2.08284 2.92554 2.08790 2.09503 2.08454 2.09014 2.08920 2.08882 2.08653 2.08906 2.68737 2.68804 2.65655 2.07053 2.66134 2.06079 2.66376 2.66496 2.06741 2.05497 2.04797 2.17974 2.22035 2.05528 2.00693 1.96989 1.88351 1.87551 1.93226 1.91235 1.88769 1.98823 1.87099 1.92269 1.90248 1.93524 1.83673 2.13168 2.14367 2.00783 1.92067 1.95040 1.92404 1.89415 1.89005 1.88302 1.95774 1.92776 1.92830 1.87292 1.88759 1.88713 2.04053 2.16305 2.07960 2.10088 2.10837 2.07394 2.08674 2.08210 2.11432 2.06004 2.11843 2.10471 2.11648 2.08950 2.07720 2.12350 2.08173 2.07796 -1.46620 0.67470 2.70668 1.64293 -2.49935 -0.46737 -1.68682 0.41937 2.40904 1.48992 -2.68707 -0.69740 -0.04734 3.09171 3.05922 -0.08491 -0.06008 3.08407 3.04123 -0.09781 3.14069 -0.00184 0.03842 -3.10411 -1.08001 1.02567 3.11958 3.08975 -1.08776 1.00615 1.00918 3.11486 -1.07442 -1.07217 1.01633 3.10350 3.12253 -1.07216 1.01502 1.10847 -3.08622 -0.99904 3.14080 0.00110 0.00010 -3.13961 -3.13884 0.00927 0.00179 -3.13328 3.14064 -0.00190 -0.00281 3.13784 -0.00195 -3.14101 3.13300 -0.00606 -0.00031 -3.14081 -3.14092 0.00176 -3.14036 0.00017 -0.00127 3.13925</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">-0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00005 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">-0.00011 -0.00018 -0.00007 -0.00005 -0.00001 0.00011 -0.00010 0.00009 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00006 -0.00002 0.00004 0.00000 0.00002 0.00007 -0.00001 -0.00026 0.00009 0.00015 -0.00007 0.00010 -0.00006 0.00013 0.00010 -0.00013 0.00003 -0.00007 -0.00007 -0.00015 0.00005 0.00007 0.00020 -0.00005 -0.00011 -0.00002 0.00009 -0.00007 0.00010 0.00017 -0.00002 -0.00009 -0.00002 -0.00014 -0.00018 0.00007 0.00012 0.00004 0.00001 -0.00006 0.00006 -0.00013 0.00007 -0.00005 0.00000 0.00005 -0.00001 0.00011 -0.00009 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00002 0.00199 0.00218 0.00208 0.00181 0.00200 0.00190 0.00099 0.00119 0.00112 0.00119 0.00139 0.00132 -0.00074 -0.00069 -0.00094 -0.00089 -0.00014 -0.00019 -0.00088 -0.00093 -0.00044 -0.00045 0.00028 0.00027 -0.00023 -0.00017 -0.00025 -0.00047 -0.00040 -0.00048 -0.00035 -0.00029 -0.00037 -0.00007 -0.00009 -0.00004 -0.00018 -0.00019 -0.00015 -0.00014 -0.00016 -0.00011 0.00006 0.00013 0.00007 0.00014 -0.00010 -0.00014 -0.00011 -0.00015 0.00000 0.00004 -0.00008 -0.00003 0.00004 0.00008 0.00009 0.00013 -0.00012 -0.00006 -0.00017 -0.00011 0.00013 0.00007 0.00009 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">0.00000 0.00001 0.00003 -0.00005 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00005 -0.00006 0.00001 -0.00005 0.00005 0.00006 0.00007 -0.00008 -0.00005 -0.00001 0.00001 0.00005 0.00000 -0.00012 -0.00001 0.00001 0.00008 0.00009 -0.00005 -0.00004 0.00003 0.00006 -0.00008 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00003 -0.00002 -0.00002 0.00001 -0.00004 0.00008 -0.00004 0.00006 0.00003 -0.00008 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00005 0.00002 -0.00007 -0.00002 0.00004 -0.00002 0.00054 0.00057 0.00057 0.00055 0.00058 0.00058 0.00045 0.00048 0.00051 0.00044 0.00046 0.00049 -0.00028 -0.00036 -0.00026 -0.00035 -0.00044 -0.00035 -0.00012 -0.00003 0.00032 0.00018 0.00001 -0.00013 -0.00011 -0.00006 -0.00010 -0.00021 -0.00015 -0.00020 -0.00018 -0.00013 -0.00018 -0.00027 -0.00029 -0.00029 -0.00030 -0.00032 -0.00032 -0.00039 -0.00041 -0.00041 -0.00012 -0.00008 0.00001 0.00005 0.00017 0.00031 0.00002 0.00016 0.00014 -0.00004 0.00010 -0.00008 -0.00003 -0.00002 -0.00017 -0.00017 -0.00010 -0.00015 0.00009 0.00004 -0.00006 0.00000 -0.00006 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">-0.00012 -0.00016 -0.00004 -0.00009 0.00000 0.00015 -0.00010 0.00010 0.00001 -0.00001 0.00006 0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00005 0.00002 0.00004 0.00002 0.00002 -0.00004 0.00000 0.00005 0.00001 0.00002 0.00001 0.00005 0.00004 0.00001 -0.00025 0.00015 0.00010 -0.00006 0.00005 0.00000 0.00019 0.00017 -0.00021 -0.00002 -0.00007 -0.00006 -0.00011 0.00005 -0.00005 0.00020 -0.00004 -0.00003 0.00007 0.00004 -0.00011 0.00012 0.00022 -0.00010 -0.00009 0.00000 -0.00016 -0.00013 0.00003 0.00014 0.00002 -0.00002 -0.00005 0.00002 -0.00005 0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00010 -0.00008 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00253 0.00275 0.00265 0.00236 0.00258 0.00248 0.00145 0.00166 0.00163 0.00163 0.00185 0.00181 -0.00102 -0.00105 -0.00121 -0.00124 -0.00058 -0.00054 -0.00100 -0.00096 -0.00012 -0.00027 0.00029 0.00014 -0.00034 -0.00023 -0.00035 -0.00067 -0.00056 -0.00068 -0.00054 -0.00042 -0.00055 -0.00034 -0.00038 -0.00033 -0.00047 -0.00051 -0.00046 -0.00053 -0.00057 -0.00052 -0.00007 0.00005 0.00008 0.00019 0.00007 0.00016 -0.00008 0.00001 0.00014 0.00000 0.00002 -0.00011 0.00001 0.00005 -0.00008 -0.00004 -0.00022 -0.00021 -0.00008 -0.00007 0.00007 0.00007 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">3.42876 3.42500 2.40308 2.80333 2.79357 2.64043 2.66983 2.67804 1.92768 2.91605 2.09199 2.08284 2.92552 2.08795 2.09502 2.08457 2.09019 2.08922 2.08886 2.08655 2.08908 2.68732 2.68804 2.65660 2.07055 2.66136 2.06080 2.66382 2.66500 2.06742 2.05472 2.04812 2.17984 2.22028 2.05533 2.00692 1.97007 1.88368 1.87530 1.93225 1.91228 1.88763 1.98812 1.87104 1.92263 1.90268 1.93520 1.83670 2.13175 2.14371 2.00772 1.92079 1.95062 1.92394 1.89406 1.89005 1.88286 1.95760 1.92779 1.92844 1.87294 1.88758 1.88708 2.04055 2.16300 2.07963 2.10089 2.10839 2.07390 2.08672 2.08221 2.11424 2.06007 2.11841 2.10471 2.11651 2.08949 2.07718 2.12350 2.08177 2.07792 -1.46367 0.67745 2.70933 1.64529 -2.49678 -0.46489 -1.68538 0.42103 2.41067 1.49156 -2.68522 -0.69559 -0.04836 3.09066 3.05802 -0.08615 -0.06066 3.08353 3.04022 -0.09877 3.14057 -0.00211 0.03872 -3.10396 -1.08035 1.02544 3.11923 3.08908 -1.08832 1.00547 1.00864 3.11443 -1.07497 -1.07251 1.01594 3.10317 3.12205 -1.07267 1.01455 1.10794 -3.08679 -0.99956 3.14074 0.00115 0.00017 -3.13941 -3.13877 0.00943 0.00171 -3.13327 3.14078 -0.00189 -0.00278 3.13773 -0.00193 -3.14096 3.13292 -0.00610 -0.00052 -3.14102 -3.14100 0.00169 -3.14029 0.00024 -0.00124 3.13928</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">0.000052 0.000011 0.005817 0.001829</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">-1.021742e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 16 8 6 7 8 8 11 27 9 17 18 10 19 20 21 22 23 24 25 26 12 13 14 28 15 29 16 16 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8145 1.8125 1.2717 1.4835 1.4783 1.3972 1.4129 1.4171 1.0201 1.5431 1.107 1.1022 1.5481 1.1049 1.1086 1.1031 1.1061 1.1056 1.1054 1.1041 1.1055 1.4221 1.4225 1.4058 1.0957 1.4083 1.0905 1.4096 1.4102 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 6 7 8 8 11 4 4 4 9 9 17 4 4 4 10 10 19 3 3 4 6 6 6 21 21 22 7 7 7 24 24 25 5 5 12 11 11 14 11 11 15 1 1 12 13 13 16 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">7 8 8 11 27 27 9 17 18 17 18 18 10 19 20 19 20 20 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26 12 13 13 14 28 28 15 29 29 12 16 16 16 30 30 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">117.741 117.3401 124.89 127.2165 117.7589 114.9884 112.8661 107.9174 107.4587 110.7106 109.5698 108.1569 113.917 107.2 110.1618 109.0041 110.8813 105.2369 122.1364 122.8235 115.04 110.0461 111.7496 110.2393 108.527 108.2921 107.8891 112.1701 110.4523 110.4832 107.3105 108.1512 108.1247 116.914 123.9338 119.1522 120.3715 120.8004 118.828 119.5616 119.2957 121.1417 118.0316 121.3773 120.5911 121.2652 119.7197 119.015 121.6673 119.2744 119.0582</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 11 11 27 27 8 8 27 27 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 13 13 5 5 12 12 11 11 28 28 11 11 29 29 1 1 12 12 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">9 17 18 9 17 18 10 19 20 10 19 20 3 5 3 5 3 4 3 4 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 28 14 28 15 29 15 29 1 16 1 16 16 30 16 30 2 15 2 15 2 14 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-84.0073 38.6576 155.0813 94.1328 -143.2023 -26.7785 -96.6479 24.0282 138.0278 85.3663 -153.9576 -39.958 -2.7125 177.1419 175.2806 -4.8649 -3.4426 176.7041 174.2494 -5.6039 179.9482 -0.1054 2.2015 -177.8521 -61.8798 58.7665 178.7386 177.0295 -62.3241 57.648 57.8219 178.4683 -61.5597 -61.431 58.2312 177.8176 178.9076 -61.4302 58.1561 63.5106 -176.8272 -57.2408 179.9547 0.0629 0.0057 -179.8861 -179.8425 0.5313 0.1027 -179.5236 179.9454 -0.1087 -0.1607 179.7853 -0.1115 -179.9667 179.5077 -0.3475 -0.0175 -179.955 -179.9617 0.1009 -179.9292 0.0097 -0.073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.1788"
                                 y3="2.0660"
                                 z3="0.2309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.0653"
                                 y3="-1.0448"
                                 z3="0.3344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.6393"
                                 y3="-1.5355"
                                 z3="-1.0088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.9158"
                                 y3="0.0979"
                                 z3="0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.6151"
                                 y3="0.4469"
                                 z3="-0.3500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.1659"
                                 y3="-0.6482"
                                 z3="-0.0473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.9969"
                                 y3="1.4170"
                                 z3="0.6451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7011"
                                 y3="-0.4218"
                                 z3="-0.4836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.3664"
                                 y3="-1.5092"
                                 z3="1.1827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.3030"
                                 y3="2.4949"
                                 z3="-0.3741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7503"
                                 y3="0.1053"
                                 z3="-0.1850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.6905"
                                 y3="1.1145"
                                 z3="-0.0692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.1118"
                                 y3="-1.2301"
                                 z3="-0.1438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0344"
                                 y3="0.7775"
                                 z3="0.0927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4555"
                                 y3="-1.5671"
                                 z3="0.0181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.4169"
                                 y3="-0.5633"
                                 z3="0.1365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.0023"
                                 y3="0.0465"
                                 z3="-0.1792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.1375"
                                 y3="-1.2958"
                                 z3="-0.9308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.7871"
                                 y3="1.3958"
                                 z3="1.4051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.0753"
                                 y3="1.6508"
                                 z3="1.1871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.5441"
                                 y3="-2.2223"
                                 z3="1.3036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.4134"
                                 y3="-0.9001"
                                 z3="2.0910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.2997"
                                 y3="-2.0752"
                                 z3="1.1037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.5398"
                                 y3="2.5440"
                                 z3="-1.1568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.2646"
                                 y3="2.3126"
                                 z3="-0.8652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.3538"
                                 y3="3.4738"
                                 z3="0.1128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.7999"
                                 y3="1.4444"
                                 z3="-0.3332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.3852"
                                 y3="2.1575"
                                 z3="-0.1046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.4093"
                                 y3="-2.0512"
                                 z3="-0.2030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.7361"
                                 y3="-2.6168"
                                 z3="0.0559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">247.03649999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14Cl2N2O/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7,14H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,13,15,12,11,16,14,8,2,1,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s6;s7;s5;s11;s11;s1s12;s13;s2s14s15;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;/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">0.9119361 0.1745349 0.1521254</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">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">
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                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4937 -4.1726 -2.8189</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6281 4.6700 -4.0419 -8.4937 -4.1726 -2.8189</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-272.2837 -23.9614 -15.2182 -46.3099 -9.2176 -3.2628 -49.6353 -3.9057 0.1919 2.0960</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7228.7667 -1321.1537 -300.0517 -61.7291 -47.0372 -88.5482 5.4503 -32.3931 10.8711 -1409.6623 -1273.9144 -290.0169 5.9249 -22.7648 -22.9148</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="4.229559"
                                 y3="2.189851"
                                 z3="0.338009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.329398"
                                 y3="-0.867645"
                                 z3="-0.271156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.596213"
                                 y3="-1.735737"
                                 z3="-0.379891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.96022"
                                 y3="0.088018"
                                 z3="0.142506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.6058"
                                 y3="0.355416"
                                 z3="0.075452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.163218"
                                 y3="-0.755479"
                                 z3="-0.062691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.164945"
                                 y3="1.479404"
                                 z3="0.598015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.714701"
                                 y3="-0.507587"
                                 z3="-0.07204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.664078"
                                 y3="-1.412767"
                                 z3="1.240503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.161312"
                                 y3="2.521558"
                                 z3="-0.546799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="0.765899"
                                 y3="0.01206"
                                 z3="-0.018017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.706494"
                                 y3="1.062286"
                                 z3="0.168151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.239037"
                                 y3="-1.30315"
                                 z3="-0.282088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.086005"
                                 y3="0.802754"
                                 z3="0.091825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.625209"
                                 y3="-1.541881"
                                 z3="-0.352143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.557571"
                                 y3="-0.500053"
                                 z3="-0.167591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.952341"
                                 y3="-0.120375"
                                 z3="-0.509214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.898032"
                                 y3="-1.537736"
                                 z3="-0.792468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.141786"
                                 y3="1.514173"
                                 z3="1.113102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.417198"
                                 y3="1.741566"
                                 z3="1.37341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.889095"
                                 y3="-2.08398"
                                 z3="1.647541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.915154"
                                 y3="-0.658641"
                                 z3="2.009664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.5723"
                                 y3="-2.01124"
                                 z3="1.042464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.19719"
                                 y3="2.544474"
                                 z3="-1.086938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.946577"
                                 y3="2.28524"
                                 z3="-1.286157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.35723"
                                 y3="3.534125"
                                 z3="-0.148783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.792252"
                                 y3="1.345444"
                                 z3="0.235594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.37195"
                                 y3="2.084979"
                                 z3="0.374771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.519682"
                                 y3="-2.108756"
                                 z3="-0.432991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.99194"
                                 y3="-2.55232"
                                 z3="-0.55564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">247.03649999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14Cl2N2O/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7,14H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,13,15,12,11,16,14,8,2,1,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s6;s7;s5;s11;s11;s1s12;s13;s2s14s15;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.305905 0.000000 7.061532 6.980651 0.000000 7.493253 8.354770 2.336557 0.000000 5.178299 6.069809 2.358214 2.370505 0.000000 8.903607 9.495566 2.766050 1.483508 3.729395 0.000000 7.433103 8.855391 3.708686 1.478294 2.843527 2.535307 0.000000 6.540530 7.056104 1.271677 1.397174 1.412865 2.461051 2.549572 0.000000 9.637952 10.121849 3.484506 2.522119 4.577492 1.543114 3.320368 3.352752 0.000000 7.451032 9.146301 4.538937 2.537261 3.407346 3.460801 1.548127 3.390251 4.575113 0.000000 4.106880 4.654404 2.960629 3.730349 1.417105 4.988718 4.240770 2.535020 5.753143 4.690434 0.000000 2.768774 4.128323 4.363159 4.767397 2.419703 6.149071 4.908125 3.771839 6.918093 5.131877 1.422094 0.000000 4.639913 4.113495 2.869728 4.444028 2.506411 5.434375 5.283204 3.066203 6.097300 5.836225 1.422452 2.452859 0.000000 1.814486 2.820425 5.346926 6.088535 3.718844 7.416414 6.307809 4.979018 8.141976 6.510844 2.453600 1.405785 2.825939 0.000000 4.120203 2.788152 4.225962 5.839372 3.771205 6.839952 6.599761 4.470239 7.462365 7.073418 2.446100 2.810058 1.408323 2.430382 0.000000 2.818293 1.812517 5.304100 6.551610 4.257294 7.725725 7.049583 5.273143 8.391144 7.376810 2.842194 2.445427 2.456354 1.409602 1.410236 0.000000 9.505904 10.311607 3.726891 2.106351 4.411421 1.107003 2.641976 3.289889 2.194284 3.192022 5.740826 6.796881 6.307432 8.113472 7.711330 8.525225 0.000000 9.012802 9.266404 2.346869 2.096842 3.895651 1.102191 3.402057 2.519357 2.176101 4.132914 4.975329 6.252489 5.167687 7.418668 6.538086 7.553362 1.789054 0.000000 8.434258 9.863698 4.389861 2.090950 3.862982 2.556221 1.104872 3.373843 2.975902 2.175184 5.255582 5.941339 6.231943 7.334172 7.568264 8.060854 2.441446 3.606212 0.000000 6.741838 8.338005 3.979914 2.131717 2.624361 3.368413 1.108644 2.764330 3.875042 2.202112 3.880640 4.349587 5.037759 5.727920 6.259746 6.564861 3.665795 4.199728 1.758883 0.000000 9.267850 9.494286 3.080432 2.800985 4.382025 2.182877 3.784654 3.189038 1.103090 5.153230 5.369957 6.587731 5.534518 7.707496 6.835844 7.826644 3.104486 2.500421 3.646393 4.108093 0.000000 9.722865 10.497460 4.229122 2.804558 4.831151 2.206680 3.102776 3.820891 1.106053 4.441298 6.069242 7.085124 6.598604 8.356574 7.950806 8.749438 2.576016 3.107939 2.474478 3.522158 1.793188 0.000000 10.687462 11.039946 4.231815 3.469837 5.585901 2.187193 4.263506 4.287675 1.105557 5.374464 6.737293 7.949328 6.974965 9.153606 8.328527 9.332870 2.523375 2.528705 3.805245 4.914035 1.790137 1.787970 0.000000 6.592369 8.304070 4.379646 2.850951 2.945446 3.975430 2.215850 3.252367 5.211744 1.105354 4.041733 4.360147 5.221077 5.686406 6.363470 6.575076 3.876344 4.432158 3.111776 2.597379 5.635824 5.218833 6.056422 0.000000 8.336439 9.849600 4.744870 2.800315 4.091332 3.284780 2.193268 3.775611 4.535865 1.104146 5.383582 5.963878 6.385553 7.318047 7.662089 8.082159 2.720696 3.855027 2.527667 3.115747 5.263077 4.524048 5.150261 1.779676 0.000000 7.720324 9.738996 5.561118 3.481108 4.210088 4.365516 2.194666 4.363396 5.301858 1.105483 5.424226 5.643734 6.674029 7.002396 7.848360 8.005586 4.003706 5.141068 2.507606 2.532587 5.922227 4.966418 6.089062 1.790317 1.789040 0.000000 5.093338 6.529101 3.243278 2.507961 1.020081 3.983247 2.403948 2.092671 4.858868 2.758229 2.066414 2.515643 3.377747 3.918681 4.512330 4.742297 4.473221 4.360677 3.466679 2.022866 4.831664 4.915486 5.896373 2.271698 3.626115 3.393697 0.000000 2.859769 4.979619 4.896670 4.775929 2.644329 6.236798 4.582573 4.055669 7.029747 4.646542 2.195125 1.095680 3.453773 2.159200 3.905532 3.428336 6.755862 6.500709 5.592158 3.933555 6.832185 7.051808 8.089958 3.884132 5.575439 4.973858 2.291300 0.000000 5.730240 4.969901 2.149180 4.155326 2.756332 4.888561 5.245412 2.772453 5.491480 5.916289 2.175015 3.438808 1.090525 3.916419 2.182001 3.447773 5.822586 4.468946 6.102893 5.168494 4.875094 6.132442 6.268869 5.427854 6.323177 6.852250 3.754953 4.355027 0.000000 4.981816 2.895301 4.663566 6.548817 4.668719 7.393775 7.449359 5.154344 7.946026 7.975388 3.438072 3.904052 2.169776 3.418271 1.094024 2.163867 8.308316 6.968298 8.379207 7.170597 7.240303 8.525781 8.728855 7.292918 8.489915 8.804675 5.489874 4.999458 2.514727 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9100586 0.1654306 0.1438139</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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8778 NPrTT= 43154 LenC2= 7496 LenP2D= 23863.</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= 204 RedAO= T EigKep= 4.90D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 194 194 194 194 194 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">-1531.05567371261</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1530.96150914923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.094164563380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.27440558447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312896435233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.29687233002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022466745549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.43483731224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137964982220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44024512626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005407814022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44186519065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001620064390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44207411578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208925137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44208666227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012546485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44197953316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000107129107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44197928121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000251950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44197983157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000550358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44198014510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44198020150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44198020574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44198020595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44198020595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44198020596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1531.44198021</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.526934239663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.181173948363e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.837432253088e+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=223078279.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146314 IEndB=      146314 NGot=  4160749568 MDV=  3941978750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978750 LenY=  3941936693</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.99930258e+00 1.16245576e+00 6.20941997e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027591330 0.028132021 0.003489973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040711473 -0.008825545 0.004827389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003574962 -0.046883752 -0.016268061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018543530 0.007833646 -0.000513629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013115587 0.017286898 0.004051542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004888827 -0.010281846 -0.011568061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001248126 -0.002191885 0.005605103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028310402 0.030868110 0.015571448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002978726 -0.005409064 0.008376982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003039601 0.011011825 -0.002846380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041218140 -0.003054259 -0.010638083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005548554 0.012566807 0.000162391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014348115 -0.030335425 0.005260280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017096822 -0.011258541 -0.001970160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006525916 -0.002755136 0.000031772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014007826 -0.000323832 -0.002326015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004250782 0.005709844 -0.001147006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000863045 -0.002605007 -0.005679768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004418238 -0.000610606 0.004377864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005408072 -0.000285757 0.004839086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004014510 -0.003457359 -0.001126118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001143101 0.003699883 0.006744359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006402713 -0.004086026 0.000633162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004794806 0.000826240 -0.005853755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004914031 -0.001014707 -0.003176615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000990829 0.007803009 0.001775888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002707657 0.004061407 0.001003723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607783 0.005584953 -0.000133970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008747336 0.001212782 -0.003974945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003989650 -0.003218677 0.000471605</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046883752</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012356691</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46340907320</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46343305139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023978191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46343284886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000202531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46343310602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46343311633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46343311864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46343311880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46343311882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46343311885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-1531.46343312</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.525849570414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.130027470109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.812556703358e+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=223078279.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146314 IEndB=      146314 NGot=  4160749568 MDV=  3941978750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978750 LenY=  3941936693</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-100.709834 -100.704926 -18.734257 -14.050161 -14.037652 -10.033970 -9.979720 -9.972609 -9.971166 -9.961588 -9.939261 -9.929801 -9.925228 -9.913523 -9.911738 -9.893545 -9.188786 -9.183844 -7.014872 -7.009945 -7.000724 -7.000205 -6.995748 -6.995288 -0.966734 -0.876812 -0.861152 -0.826975 -0.777122 -0.759732 -0.715968 -0.696457 -0.682687 -0.663494 -0.606218 -0.595947 -0.579909 -0.555497 -0.523204 -0.501795 -0.481904 -0.452462 -0.439303 -0.433343 -0.420978 -0.407293 -0.402161 -0.397355 -0.393325 -0.379418 -0.370047 -0.360772 -0.357767 -0.350855 -0.348027 -0.337387 -0.332657 -0.327617 -0.312975 -0.306786 -0.297685 -0.280949 -0.262275 -0.258180 -0.230794 -0.219261 -0.211360 -0.196149 -0.055116 -0.048764 -0.043382 0.005626 0.016548 0.028452 0.070898 0.078581 0.087740 0.090363 0.092653 0.096391 0.112846 0.125295 0.133330 0.135687 0.146230 0.148786 0.157428 0.161164 0.168530 0.172188 0.176070 0.185894 0.195204 0.205832 0.207239 0.224141 0.230246 0.241571 0.247333 0.258558 0.265014 0.272239 0.274210 0.283804 0.290881 0.309947 0.316102 0.322141 0.331270 0.335137 0.341836 0.347980 0.362414 0.364782 0.368731 0.374728 0.379224 0.392096 0.395211 0.404905 0.408210 0.411979 0.428545 0.435195 0.455169 0.476681 0.483719 0.491546 0.496467 0.516774 0.525831 0.561281 0.574808 0.601812 0.605363 0.615881 0.644038 0.659757 0.669557 0.685551 0.699190 0.701109 0.717631 0.732096 0.747698 0.780982 0.798547 0.834424 0.841918 0.846749 0.885282 0.896500 0.900633 0.923240 0.936862 0.944263 0.951827 0.988084 0.989786 1.021427 1.039458 1.053462 1.054886 1.067478 1.076394 1.092634 1.096200 1.115256 1.127804 1.154569 1.171406 1.194354 1.260796 1.291235 1.326995 1.382694 1.433048 1.451900 1.498216 1.732766 5.853984 5.856805 5.890902 5.896496 5.919085 5.955723 8.745835 8.903979 22.249448 22.392581 22.487061 22.518966 22.520771 22.560796 22.601523 22.623815 22.630814 22.678373 22.764101 31.487213 31.524167 41.565411 217.641380 217.816926</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">137.016870 137.016886 29.117574 22.044708 22.046647 15.959856 15.956047 15.957268 15.955953 15.959257 15.959174 15.953779 15.954748 15.957165 15.954330 15.957250 21.398202 21.398253 20.478754 20.478795 20.497761 20.497998 20.497842 20.498019 2.285006 2.191149 1.889345 2.036415 2.764621 2.127350 1.451238 1.763905 1.857233 1.967094 1.638418 1.484949 1.493703 1.669773 1.606303 1.458153 1.440611 1.393484 1.459861 1.496173 1.237968 1.530049 1.318454 1.165888 1.554222 1.254064 1.471561 1.613889 1.380329 1.557408 1.629014 1.191164 1.552194 1.211265 1.267162 1.496027 1.979171 2.288287 2.530784 1.904591 1.632756 2.329000 2.082688 1.758931 1.475800 1.779385 2.632208 2.154493 2.940220 1.374173 1.059686 1.660036 1.202393 1.475439 1.601895 1.620741 1.316638 1.413222 1.356881 1.017502 1.199052 1.115699 1.293337 1.535491 1.135043 1.238469 1.367368 1.400548 1.319274 1.531873 1.334461 1.275614 1.509325 1.410649 1.233499 1.643316 1.379575 1.380005 1.432587 1.601198 1.780108 1.897611 1.649167 1.433145 1.631304 1.779103 1.959369 1.831250 2.050712 1.907312 1.698599 1.915229 1.986380 1.819510 2.141779 1.884829 2.146194 2.717158 2.225050 1.543508 2.095647 2.385979 2.241452 1.639064 2.649749 2.422585 2.787541 2.434600 2.142495 2.606877 2.791328 2.710031 2.713156 2.579557 3.056750 2.616920 2.498217 2.720412 3.197641 2.813034 2.564061 2.657659 2.672440 2.703105 2.938664 2.838404 2.948045 2.966434 2.933101 2.998868 2.883880 2.921186 2.971199 2.913394 2.781432 2.793465 2.732629 2.718415 2.910795 2.649161 2.910686 2.752745 2.674555 2.938043 2.669451 2.677473 3.489883 3.061633 2.998800 2.865116 3.020309 3.148112 3.669179 3.044843 3.951459 5.088519 16.526286 16.519915 16.515758 16.576540 16.578698 16.512579 34.832430 34.909175 57.408263 57.395170 57.408000 57.408183 57.408969 57.407602 57.378949 57.392937 57.382226 57.397422 57.383436 80.071412 80.072412 105.844424 561.850931 562.042526</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.525849570414D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2352.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T12:54:17.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.018128 0.017430 -0.256778 -0.138909 -0.515250 -0.354836 -0.433960 0.226713 -0.662700 -0.652854 0.580976 -0.457372 -0.357644 -0.082467 -0.197501 -0.151740 0.211067 0.258239 0.239611 0.230052 0.250578 0.206134 0.219496 0.215198 0.230391 0.225196 0.315827 0.253323 0.304497 0.259151</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-10.03397 -9.97972 -9.97261 -9.97117 -9.96159 -9.93926 -9.92980 -9.92523 -9.91352 -9.91174 -9.89355 -9.18879 -9.18384 -7.01487 -7.00994 -7.00072 -7.00021 -6.99575 -6.99529 -0.96673 -0.87681 -0.86115 -0.82697 -0.77712 -0.75973 -0.71597 -0.69646 -0.68269 -0.66349 -0.60622 -0.59595 -0.57991 -0.55550 -0.52320 -0.50179 -0.48190 -0.45246 -0.43930 -0.43334 -0.42098 -0.40729 -0.40216 -0.39735 -0.39332 -0.37942 -0.37005 -0.36077 -0.35777 -0.35085 -0.34803 -0.33739 -0.33266 -0.32762 -0.31298 -0.30679 -0.29769 -0.28095 -0.26228 -0.25818 -0.23079 -0.21926 -0.21136 -0.19615</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.05512 -0.04876 -0.04338 0.00563 0.01655 0.02845 0.07090 0.07858 0.08774 0.09036 0.09265 0.09639 0.11285 0.12529 0.13333 0.13569 0.14623 0.14879 0.15743 0.16116 0.16853 0.17219 0.17607 0.18589 0.19520 0.20583 0.20724 0.22414 0.23025 0.24157 0.24733 0.25856 0.26501 0.27224 0.27421 0.28380 0.29088 0.30995 0.31610 0.32214 0.33127 0.33514 0.34184 0.34798 0.36241 0.36478 0.36873 0.37473 0.37922 0.39210 0.39521 0.40490 0.40821 0.41198 0.42855 0.43520 0.45517 0.47668 0.48372 0.49155 0.49647 0.51677 0.52583 0.56128 0.57481 0.60181 0.60536 0.61588 0.64404 0.65976 0.66956 0.68555 0.69919 0.70111 0.71763 0.73210 0.74770 0.78098 0.79855 0.83442 0.84192 0.84675 0.88528 0.89650 0.90063 0.92324 0.93686 0.94426 0.95183 0.98808 0.98979 1.02143 1.03946 1.05346 1.05489 1.06748 1.07639 1.09263 1.09620 1.11526 1.12780 1.15457 1.17141 1.19435 1.26080 1.29124 1.32699 1.38269 1.43305 1.45190 1.49822 1.73277 5.85398 5.85680 5.89090 5.89650 5.91908 5.95572 8.74584 8.90398 22.24945 22.39258 22.48706 22.51897 22.52077 22.56080 22.60152 22.62382 22.63081 22.67837 22.76410 31.48721 31.52417 41.56541 217.64138 217.81693</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-100.70983 -100.70493 -18.73426 -14.05016 -14.03765 -10.03397 -9.97972 -9.97261 -9.97117 -9.96159 -9.93926 -9.92980 -9.92523 -9.91352 -9.91174 -9.89355 -9.18879 -9.18384 -7.01487 -7.00994 -7.00072 -7.00021 -6.99575 -6.99529 -0.96673 -0.87681 -0.86115 -0.82697 -0.77712 -0.75973 -0.71597 -0.69646 -0.68269 -0.66349 -0.60622 -0.59595 -0.57991 -0.55550 -0.52320 -0.50179 -0.48190 -0.45246 -0.43930 -0.43334 -0.42098 -0.40729 -0.40216 -0.39735 -0.39332 -0.37942 -0.37005 -0.36077 -0.35777 -0.35085 -0.34803 -0.33739 -0.33266 -0.32762 -0.31298 -0.30679 -0.29769 -0.28095 -0.26228 -0.25818 -0.23079 -0.21926 -0.21136 -0.19615 -0.05512 -0.04876 -0.04338 0.00563 0.01655 0.02845 0.07090 0.07858 0.08774 0.09036 0.09265 0.09639 0.11285 0.12529 0.13333 0.13569 0.14623 0.14879 0.15743 0.16116 0.16853 0.17219 0.17607 0.18589 0.19520 0.20583 0.20724 0.22414 0.23025 0.24157 0.24733 0.25856 0.26501 0.27224 0.27421 0.28380 0.29088 0.30995 0.31610 0.32214 0.33127 0.33514 0.34184 0.34798 0.36241 0.36478 0.36873 0.37473 0.37922 0.39210 0.39521 0.40490 0.40821 0.41198 0.42855 0.43520 0.45517 0.47668 0.48372 0.49155 0.49647 0.51677 0.52583 0.56128 0.57481 0.60181 0.60536 0.61588 0.64404 0.65976 0.66956 0.68555 0.69919 0.70111 0.71763 0.73210 0.74770 0.78098 0.79855 0.83442 0.84192 0.84675 0.88528 0.89650 0.90063 0.92324 0.93686 0.94426 0.95183 0.98808 0.98979 1.02143 1.03946 1.05346 1.05489 1.06748 1.07639 1.09263 1.09620 1.11526 1.12780 1.15457 1.17141 1.19435 1.26080 1.29124 1.32699 1.38269 1.43305 1.45190 1.49822 1.73277 5.85398 5.85680 5.89090 5.89650 5.91908 5.95572 8.74584 8.90398 22.24945 22.39258 22.48706 22.51897 22.52077 22.56080 22.60152 22.62382 22.63081 22.67837 22.76410 31.48721 31.52417 41.56541 217.64138 217.81693</array>
                        <matrix cols="204"
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                                dictRef="g:orbitalcoeff"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">0.74384 1.22401 0.97476 1.01002 1.09145 0.92314 1.79515 1.79007 1.80217 0.22774 0.22830 0.22779 0.82836 0.76227 0.91132 0.80335 0.71411 0.96709 0.74384 1.22401 0.97472 1.01006 1.09117 0.92143 1.78228 1.80254 1.80259 0.22887 0.22721 0.22778 0.66324 0.92242 0.91645 0.57165 0.93476 0.97369 1.13249 0.85923 0.96788 0.86431 1.29585 1.01678 1.07731 0.44908 0.24022 0.40651 1.15916 0.83114 0.81470 0.69834 0.94232 0.96230 1.18000 0.07553 0.09289 0.40829 1.15907 0.83118 0.81510 0.75994 0.95755 0.98760 1.18968 0.13761 0.18343 0.48817 1.17433 0.81428 0.73504 0.62497 0.81251 0.89957 0.91663 0.08941 0.14591 0.13594 1.17432 0.81431 0.73221 0.63875 0.95751 0.77918 0.89710 0.23284 0.05498 0.12787 1.17446 0.81442 0.78933 0.13147 0.84694 0.85662 0.79612 0.09349 0.05076 0.15620 1.17426 0.81438 0.72724 0.67431 0.92233 0.90984 0.87410 0.22134 0.19438 0.14189 1.17425 0.81438 0.72634 0.67784 0.92469 0.89232 0.88934 0.22960 0.16341 0.15570 1.17440 0.81412 0.76755 0.29315 0.81816 0.94274 0.80833 -0.10068 -0.22100 0.17906 1.17429 0.81408 0.74361 0.54572 0.89358 0.92458 0.82447 0.09426 0.19083 0.25440 1.17434 0.81410 0.75234 0.54990 0.93294 0.91978 0.77640 0.05608 0.13831 0.22817 1.17445 0.81395 0.74281 0.65751 0.87572 0.82595 0.84422 -0.02378 -0.11502 0.22965 1.17439 0.81406 0.75425 0.53031 0.91381 0.92902 0.76998 -0.04635 0.11183 0.23071 1.17442 0.81399 0.73853 0.67456 0.77189 0.92030 0.86428 -0.01400 -0.05723 0.23883 0.51633 0.27644 0.50871 0.22826 0.51453 0.24749 0.51546 0.26961 0.50853 0.24120 0.51113 0.28696 0.50879 0.27224 0.51097 0.27193 0.50886 0.25947 0.50827 0.26801 0.49938 0.18191 0.51138 0.24217 0.50226 0.17711 0.51059 0.23423</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 N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.024942 -0.018709 -0.309656 -0.164676 -0.509340 -0.348576 -0.409055 0.290191 -0.654066 -0.647884 0.524160 -0.459816 -0.342344 -0.025454 -0.182012 -0.125579 0.207231 0.263034 0.237981 0.214927 0.250268 0.201912 0.218968 0.217096 0.231670 0.223719 0.318706 0.246447 0.320622 0.255176</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">-2.35987571e+00 1.20592742e+00 3.61036041e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.9982 3.0652 0.9177</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7982</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.1046 -106.2161 -111.6358</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4939 -2.5117 0.9590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.4525 3.4361 -1.9836 -10.4939 -2.5117 0.9590</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-309.1811 -25.3977 -13.9585 -54.2483 -14.5350 -2.3249 -58.6376 -9.5891 -2.4513 1.4337</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7750.3105 -1372.4574 -283.1913 -140.4056 136.8937 -160.9004 -10.8785 146.0306 -23.7446 -1485.3292 -1346.7734 -285.2369 2.4565 32.4131 -39.2171</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">-1531.4634331</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.531E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.087E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.0798763,2.5546598,-1.4747835,-7.8019536,-1.8673812,0.7129598</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14Cl2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3598757 1.2059274 0.361036</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="4.22955851"
                        y3="2.18985059"
                        z3="0.33800906">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021110 -0.000024098 -0.000005686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000031870 0.000017059 0.000004722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006382 -0.000004159 0.000014910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000039723 0.000011363 -0.000024628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000064913 0.000007236 -0.000015371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000026965 0.000027096 0.000026523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000025161 -0.000002461 -0.000000205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000074369 -0.000023238 -0.000011147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006936 0.000005782 -0.000021278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007133 -0.000011243 0.000002501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000037230 0.000008985 0.000001727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000032175 -0.000026478 -0.000011589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014413 -0.000007362 0.000009985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024219 0.000075460 0.000007754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000019131 0.000011279 0.000011339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000067545 -0.000036610 -0.000005202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015065 -0.000008896 -0.000019243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009376 -0.000010544 0.000005450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002864 -0.000004072 0.000014512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008516 0.000004015 -0.000000170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005758 -0.000006281 0.000014456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006176 0.000003705 0.000021067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007643 0.000001039 0.000003542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012349 -0.000005426 -0.000006631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005728 -0.000011199 -0.000011623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007947 0.000006474 -0.000016237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003915 0.000001378 0.000001360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002922 0.000012659 -0.000001057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006582 -0.000008006 0.000002765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007987 -0.000003458 0.000007454</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.32939764"
                        y3="-0.86764462"
                        z3="-0.27115626"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.59621314"
                        y3="-1.73573718"
                        z3="-0.37989081"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.96022035"
                        y3="0.0880184"
                        z3="0.14250616"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.6058"
                        y3="0.35541553"
                        z3="0.07545178"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.16321757"
                        y3="-0.7554792"
                        z3="-0.06269053"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.16494515"
                        y3="1.47940399"
                        z3="0.59801493"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.71470068"
                        y3="-0.50758727"
                        z3="-0.07204042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.66407815"
                        y3="-1.41276651"
                        z3="1.24050286"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.16131216"
                        y3="2.52155756"
                        z3="-0.54679879"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.76589899"
                        y3="0.01206017"
                        z3="-0.01801693"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.70649386"
                        y3="1.06228587"
                        z3="0.16815115"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.23903663"
                        y3="-1.3031496"
                        z3="-0.28208782"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.08600476"
                        y3="0.80275411"
                        z3="0.09182459"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.62520873"
                        y3="-1.54188106"
                        z3="-0.35214313"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.55757116"
                        y3="-0.50005269"
                        z3="-0.16759062"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.9523411"
                        y3="-0.12037523"
                        z3="-0.50921436"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.89803183"
                        y3="-1.53773646"
                        z3="-0.79246769"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.14178565"
                        y3="1.51417277"
                        z3="1.11310235"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.41719794"
                        y3="1.74156581"
                        z3="1.37341006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.8890946"
                        y3="-2.08398044"
                        z3="1.64754122"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.91515428"
                        y3="-0.65864118"
                        z3="2.00966352"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.57229968"
                        y3="-2.01123964"
                        z3="1.04246371"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.19718995"
                        y3="2.54447428"
                        z3="-1.08693778"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.94657733"
                        y3="2.28524012"
                        z3="-1.28615738"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.35722973"
                        y3="3.5341249"
                        z3="-0.14878253"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.79225241"
                        y3="1.34544364"
                        z3="0.23559375"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.37194954"
                        y3="2.08497948"
                        z3="0.37477082"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.51968198"
                        y3="-2.10875637"
                        z3="-0.4329912"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.99193992"
                        y3="-2.55231977"
                        z3="-0.55563973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">247.03649999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14Cl2N2O/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7,14H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,13,15,12,11,16,14,8,2,1,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s6;s7;s5;s11;s11;s1s12;s13;s2s14s15;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084980</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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(C11H14Cl2N2O)]</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="4.22956"
                        y3="2.18985"
                        z3="0.33801"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.3294"
                        y3="-0.86765"
                        z3="-0.27116"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.59621"
                        y3="-1.73574"
                        z3="-0.37989"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.96022"
                        y3="0.08802"
                        z3="0.14251"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.6058"
                        y3="0.35542"
                        z3="0.07545"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.16322"
                        y3="-0.75548"
                        z3="-0.06269"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.16494"
                        y3="1.4794"
                        z3="0.59802"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7147"
                        y3="-0.50759"
                        z3="-0.07204"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.66408"
                        y3="-1.41277"
                        z3="1.2405"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.16131"
                        y3="2.52156"
                        z3="-0.5468"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7659"
                        y3="0.01206"
                        z3="-0.01802"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.70649"
                        y3="1.06229"
                        z3="0.16815"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.23904"
                        y3="-1.30315"
                        z3="-0.28209"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.08601"
                        y3="0.80275"
                        z3="0.09183"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.62521"
                        y3="-1.54188"
                        z3="-0.35214"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.55757"
                        y3="-0.50005"
                        z3="-0.16759"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.95234"
                        y3="-0.12038"
                        z3="-0.50921"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.89803"
                        y3="-1.53774"
                        z3="-0.79247"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.14179"
                        y3="1.51417"
                        z3="1.1131"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4172"
                        y3="1.74157"
                        z3="1.37341"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.8891"
                        y3="-2.08398"
                        z3="1.64754"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.91515"
                        y3="-0.65864"
                        z3="2.00966"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.5723"
                        y3="-2.01124"
                        z3="1.04246"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.19719"
                        y3="2.54447"
                        z3="-1.08694"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.94658"
                        y3="2.28524"
                        z3="-1.28616"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.35723"
                        y3="3.53413"
                        z3="-0.14878"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.79225"
                        y3="1.34544"
                        z3="0.23559"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.37195"
                        y3="2.08498"
                        z3="0.37477"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.51968"
                        y3="-2.10876"
                        z3="-0.43299"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.99194"
                        y3="-2.55232"
                        z3="-0.55564"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 Cl 2 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">247.03649999999988</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/C11H14Cl2N2O/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7,14H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,13,15,12,11,16,14,8,2,1,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s6;s7;s5;s11;s11;s1s12;s13;s2s14s15;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;/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-20240.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=000084980-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000084980</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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000138 0.000040 0.108689 0.031128</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.102482e-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">1260.1576823086</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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="4.229559"
                                 y3="2.189851"
                                 z3="0.338009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.329398"
                                 y3="-0.867645"
                                 z3="-0.271156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.596213"
                                 y3="-1.735737"
                                 z3="-0.379891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.96022"
                                 y3="0.088018"
                                 z3="0.142506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.6058"
                                 y3="0.355416"
                                 z3="0.075452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.163218"
                                 y3="-0.755479"
                                 z3="-0.062691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.164945"
                                 y3="1.479404"
                                 z3="0.598015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.714701"
                                 y3="-0.507587"
                                 z3="-0.07204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.664078"
                                 y3="-1.412767"
                                 z3="1.240503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.161312"
                                 y3="2.521558"
                                 z3="-0.546799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.765899"
                                 y3="0.01206"
                                 z3="-0.018017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.706494"
                                 y3="1.062286"
                                 z3="0.168151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.239037"
                                 y3="-1.30315"
                                 z3="-0.282088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.086005"
                                 y3="0.802754"
                                 z3="0.091825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.625209"
                                 y3="-1.541881"
                                 z3="-0.352143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.557571"
                                 y3="-0.500053"
                                 z3="-0.167591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.952341"
                                 y3="-0.120375"
                                 z3="-0.509214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.898032"
                                 y3="-1.537736"
                                 z3="-0.792468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.141786"
                                 y3="1.514173"
                                 z3="1.113102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.417198"
                                 y3="1.741566"
                                 z3="1.37341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.889095"
                                 y3="-2.08398"
                                 z3="1.647541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.915154"
                                 y3="-0.658641"
                                 z3="2.009664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.5723"
                                 y3="-2.01124"
                                 z3="1.042464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.19719"
                                 y3="2.544474"
                                 z3="-1.086938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.946577"
                                 y3="2.28524"
                                 z3="-1.286157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.35723"
                                 y3="3.534125"
                                 z3="-0.148783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.792252"
                                 y3="1.345444"
                                 z3="0.235594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.37195"
                                 y3="2.084979"
                                 z3="0.374771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.519682"
                                 y3="-2.108756"
                                 z3="-0.432991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.99194"
                                 y3="-2.55232"
                                 z3="-0.55564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">247.03649999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14Cl2N2O/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7,14H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,13,15,12,11,16,14,8,2,1,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s6;s7;s5;s11;s11;s1s12;s13;s2s14s15;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.305905 0.000000 7.061532 6.980651 0.000000 7.493253 8.354770 2.336556 0.000000 5.178299 6.069810 2.358215 2.370504 0.000000 8.903608 9.495567 2.766051 1.483508 3.729396 0.000000 7.433103 8.855392 3.708686 1.478295 2.843527 2.535307 0.000000 6.540530 7.056105 1.271678 1.397173 1.412866 2.461051 2.549571 0.000000 9.637953 10.121849 3.484506 2.522119 4.577492 1.543115 3.320368 3.352752 0.000000 7.451033 9.146302 4.538938 2.537262 3.407346 3.460802 1.548127 3.390251 4.575114 0.000000 4.106881 4.654405 2.960628 3.730349 1.417105 4.988718 4.240770 2.535020 5.753143 4.690435 0.000000 2.768774 4.128324 4.363159 4.767397 2.419703 6.149071 4.908125 3.771839 6.918093 5.131877 1.422094 0.000000 4.639914 4.113495 2.869728 4.444028 2.506412 5.434376 5.283204 3.066204 6.097300 5.836226 1.422452 2.452859 0.000000 1.814486 2.820426 5.346926 6.088535 3.718844 7.416414 6.307809 4.979018 8.141976 6.510845 2.453600 1.405786 2.825939 0.000000 4.120203 2.788152 4.225962 5.839372 3.771206 6.839953 6.599761 4.470239 7.462365 7.073419 2.446100 2.810059 1.408323 2.430381 0.000000 2.818294 1.812518 5.304100 6.551610 4.257294 7.725725 7.049583 5.273143 8.391143 7.376810 2.842194 2.445427 2.456354 1.409602 1.410235 0.000000 9.505904 10.311607 3.726891 2.106351 4.411420 1.107003 2.641975 3.289889 2.194284 3.192022 5.740826 6.796881 6.307432 8.113472 7.711330 8.525225 0.000000 9.012803 9.266405 2.346869 2.096841 3.895652 1.102191 3.402057 2.519357 2.176101 4.132914 4.975329 6.252489 5.167688 7.418668 6.538087 7.553362 1.789054 0.000000 8.434259 9.863699 4.389862 2.090950 3.862982 2.556222 1.104872 3.373843 2.975903 2.175184 5.255582 5.941339 6.231944 7.334173 7.568265 8.060855 2.441445 3.606212 0.000000 6.741839 8.338005 3.979914 2.131717 2.624361 3.368413 1.108644 2.764329 3.875042 2.202112 3.880640 4.349587 5.037760 5.727920 6.259746 6.564861 3.665794 4.199728 1.758884 0.000000 9.267850 9.494287 3.080432 2.800985 4.382025 2.182877 3.784654 3.189038 1.103089 5.153230 5.369957 6.587731 5.534519 7.707497 6.835844 7.826644 3.104485 2.500421 3.646393 4.108093 0.000000 9.722865 10.497460 4.229123 2.804558 4.831151 2.206681 3.102776 3.820891 1.106053 4.441298 6.069242 7.085124 6.598605 8.356574 7.950806 8.749438 2.576016 3.107940 2.474478 3.522158 1.793187 0.000000 10.687463 11.039947 4.231816 3.469837 5.585901 2.187193 4.263507 4.287676 1.105557 5.374465 6.737294 7.949329 6.974965 9.153607 8.328528 9.332870 2.523376 2.528706 3.805246 4.914036 1.790136 1.787971 0.000000 6.592369 8.304070 4.379646 2.850951 2.945445 3.975429 2.215850 3.252367 5.211744 1.105354 4.041733 4.360147 5.221077 5.686407 6.363470 6.575075 3.876344 4.432157 3.111776 2.597379 5.635823 5.218833 6.056422 0.000000 8.336439 9.849600 4.744869 2.800315 4.091331 3.284779 2.193268 3.775610 4.535865 1.104146 5.383582 5.963878 6.385553 7.318047 7.662089 8.082158 2.720696 3.855027 2.527666 3.115747 5.263076 4.524048 5.150261 1.779676 0.000000 7.720324 9.738997 5.561118 3.481109 4.210088 4.365516 2.194666 4.363396 5.301859 1.105483 5.424227 5.643734 6.674030 7.002397 7.848361 8.005587 4.003706 5.141067 2.507606 2.532588 5.922226 4.966418 6.089062 1.790317 1.789040 0.000000 5.093339 6.529101 3.243278 2.507961 1.020081 3.983248 2.403948 2.092672 4.858869 2.758229 2.066414 2.515643 3.377748 3.918681 4.512330 4.742297 4.473221 4.360677 3.466680 2.022866 4.831664 4.915486 5.896374 2.271699 3.626115 3.393697 0.000000 2.859769 4.979619 4.896670 4.775929 2.644329 6.236799 4.582573 4.055669 7.029748 4.646542 2.195125 1.095679 3.453773 2.159200 3.905531 3.428336 6.755862 6.500709 5.592159 3.933555 6.832185 7.051808 8.089959 3.884133 5.575439 4.973859 2.291299 0.000000 5.730240 4.969901 2.149180 4.155326 2.756332 4.888561 5.245411 2.772453 5.491480 5.916289 2.175014 3.438808 1.090525 3.916419 2.182001 3.447772 5.822586 4.468947 6.102893 5.168494 4.875094 6.132442 6.268869 5.427853 6.323177 6.852250 3.754953 4.355026 0.000000 4.981816 2.895302 4.663566 6.548817 4.668719 7.393776 7.449359 5.154345 7.946026 7.975389 3.438072 3.904052 2.169775 3.418272 1.094025 2.163867 8.308316 6.968298 8.379207 7.170597 7.240303 8.525781 8.728855 7.292918 8.489915 8.804675 5.489875 4.999457 2.514727 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14Cl2N2O</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="3.795882"
                                 y3="1.975685"
                                 z3="0.331135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.815509"
                                 y3="-1.143746"
                                 z3="-0.06701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.125867"
                                 y3="-1.799224"
                                 z3="-0.409269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.447263"
                                 y3="0.092435"
                                 z3="-0.041793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.084381"
                                 y3="0.281859"
                                 z3="-0.027725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.668973"
                                 y3="-0.723029"
                                 z3="-0.249732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.622782"
                                 y3="1.512598"
                                 z3="0.329265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.215007"
                                 y3="-0.552828"
                                 z3="-0.173225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.241682"
                                 y3="-1.291275"
                                 z3="1.065678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.539899"
                                 y3="2.489257"
                                 z3="-0.869052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.277644"
                                 y3="-0.108923"
                                 z3="-0.046861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.244955"
                                 y3="0.920017"
                                 z3="0.120299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.716357"
                                 y3="-1.450889"
                                 z3="-0.220154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.616924"
                                 y3="0.613592"
                                 z3="0.114058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.095431"
                                 y3="-1.736417"
                                 z3="-0.220991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.054302"
                                 y3="-0.715689"
                                 z3="-0.055324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.418494"
                                 y3="-0.089177"
                                 z3="-0.7615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.402049"
                                 y3="-1.552346"
                                 z3="-0.924868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.617137"
                                 y3="1.606356"
                                 z3="0.801717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.897285"
                                 y3="1.793673"
                                 z3="1.119038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.505962"
                                 y3="-1.962902"
                                 z3="1.539428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.496983"
                                 y3="-0.488296"
                                 z3="1.782198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.161077"
                                 y3="-1.871045"
                                 z3="0.863598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.555345"
                                 y3="2.452081"
                                 z3="-1.370129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.303397"
                                 y3="2.237141"
                                 z3="-1.625786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.71708"
                                 y3="3.527913"
                                 z3="-0.534548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.243644"
                                 y3="1.284578"
                                 z3="0.071048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.937086"
                                 y3="1.962541"
                                 z3="0.25768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.023181"
                                 y3="-2.240682"
                                 z3="-0.356371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.435734"
                                 y3="-2.767546"
                                 z3="-0.354614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">247.03649999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14Cl2N2O/c1-3-15(4-2)11(16)14-8-5-6-9(12)10(13)7-8/h5-7,14H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,13,15,12,11,16,14,8,2,1,5,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s6;s7;s5;s11;s11;s1s12;s13;s2s14s15;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9100584 0.1654306 0.1438139</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= 8778 NPrTT= 43154 LenC2= 7496 LenP2D= 23863.</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= 204 RedAO= T EigKep= 4.90D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 194 194 194 194 194 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">-1531.10351690815</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1530.37089787558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.732619032574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.13110284007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.760204964494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.41613625274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285033412670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.44338837598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027252123233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46167161218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018283236204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46316426094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001492648764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46338077551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216514562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46343092783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050152320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46344370588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012778052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46344783962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004133740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46347099878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023159159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46347113023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46347112563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46347142050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46347144559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46347144696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46347144706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46347144706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.46347144708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1531.46347145</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.525849355951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.130026748614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.812556238907e+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=223078615.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146650 IEndB=      146650 NGot=  4160749568 MDV=  3941978414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978414 LenY=  3941936357</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=  20910 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= 4160749060 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=222940965.</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= 20910 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= 9.94D-15 1.08D-09 XBig12= 4.35D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 9.15D+01 2.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 5.56D-01 1.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 9.37D-04 4.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 1.43D-07 4.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 8.76D-12 2.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 1.66D-15 3.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 432 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 164.98 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">253.089 -0.809 158.777 0.419 6.726 83.080</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">399.914 -1.500 311.669 4.674 27.471 126.861</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">PT1223.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T12:57:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.70984 -100.70493 -18.73427 -14.05016 -14.03766 -10.03398 -9.97972 -9.97261 -9.97117 -9.96159 -9.93926 -9.92980 -9.92523 -9.91352 -9.91175 -9.89354 -9.18879 -9.18385 -7.01488 -7.00995 -7.00073 -7.00021 -6.99575 -6.99529 -0.96674 -0.87682 -0.86115 -0.82698 -0.77712 -0.75974 -0.71597 -0.69646 -0.68269 -0.66350 -0.60622 -0.59595 -0.57991 -0.55550 -0.52321 -0.50180 -0.48191 -0.45246 -0.43930 -0.43335 -0.42098 -0.40729 -0.40216 -0.39736 -0.39333 -0.37942 -0.37005 -0.36077 -0.35777 -0.35086 -0.34803 -0.33739 -0.33266 -0.32762 -0.31298 -0.30679 -0.29769 -0.28095 -0.26228 -0.25818 -0.23080 -0.21927 -0.21137 -0.19615</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.05512 -0.04877 -0.04339 0.00562 0.01655 0.02845 0.07091 0.07858 0.08773 0.09036 0.09265 0.09639 0.11284 0.12529 0.13333 0.13568 0.14623 0.14878 0.15742 0.16116 0.16853 0.17218 0.17607 0.18588 0.19520 0.20582 0.20722 0.22412 0.23024 0.24156 0.24733 0.25855 0.26499 0.27221 0.27420 0.28378 0.29086 0.30995 0.31608 0.32212 0.33128 0.33512 0.34184 0.34799 0.36239 0.36477 0.36874 0.37472 0.37921 0.39208 0.39521 0.40491 0.40820 0.41197 0.42855 0.43521 0.45516 0.47668 0.48372 0.49155 0.49644 0.51678 0.52582 0.56127 0.57480 0.60178 0.60538 0.61587 0.64403 0.65975 0.66955 0.68555 0.69918 0.70111 0.71762 0.73209 0.74771 0.78098 0.79853 0.83442 0.84191 0.84674 0.88529 0.89650 0.90063 0.92324 0.93685 0.94426 0.95183 0.98807 0.98978 1.02142 1.03943 1.05345 1.05487 1.06747 1.07639 1.09263 1.09620 1.11526 1.12780 1.15457 1.17140 1.19435 1.26079 1.29124 1.32700 1.38268 1.43305 1.45190 1.49819 1.73276 5.85398 5.85678 5.89088 5.89649 5.91907 5.95571 8.74582 8.90396 22.24944 22.39257 22.48706 22.51896 22.52077 22.56079 22.60152 22.62381 22.63081 22.67837 22.76410 31.48721 31.52416 41.56540 217.64137 217.81692</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 N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.024920 -0.018724 -0.309562 -0.164590 -0.509233 -0.348721 -0.409049 0.289952 -0.654078 -0.647900 0.524099 -0.459808 -0.342359 -0.025527 -0.181971 -0.125532 0.207257 0.263095 0.237991 0.214908 0.250291 0.201918 0.218976 0.217102 0.231678 0.223730 0.318686 0.246451 0.320671 0.255169</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.024920 -0.018724 -0.309562 -0.164590 -0.190547 0.121631 0.043850 0.289952 0.017108 0.024610 0.524099 -0.213357 -0.021688 -0.025527 0.073198 -0.125532</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">-2.33035819e+00 1.29735900e+00 1.99470459e-01</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.53089410e+02 -8.08624854e-01 1.58777490e+02 4.19382868e-01 6.72555289e+00 8.30800600e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.1047 -5.1141 -0.0030 -0.0020 -0.0018 5.5647 18.6110 33.2312 56.6885</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">260.04832</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                             units="nonsi:hartree">-1531.230044</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
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                             units="nonsi:hartree">-1531.277282</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">137.503</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.962</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">155.462</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">56.284</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">60.974</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.804</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.790</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.443</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.230</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.368</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.259</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.819</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.794</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.640</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.585</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.437</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.066</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.455</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.727833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">50.030185</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.740071</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.920425</scalar>
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               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000084980</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7982</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.5027 -1.7978 0.0461</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1303 1.8551 -3.9854 -11.5027 -1.7978 0.0461</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.613E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.969E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2334275</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2505776</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14Cl2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3598435 1.2059432 0.361023</array>
                  <array dataType="xsd:double"
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