<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244050</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.05212"
                        y3="0.01763"
                        z3="-3.04878"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.09092"
                        y3="-0.46438"
                        z3="1.87805"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.4340"
                        y3="-0.52288"
                        z3="1.96235"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.41997"
                        y3="-0.68179"
                        z3="-0.08075"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.59571"
                        y3="-0.41104"
                        z3="0.66499"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.66269"
                        y3="0.85747"
                        z3="0.04186"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.18763"
                        y3="-1.39599"
                        z3="1.95461"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.50649"
                        y3="0.03984"
                        z3="-0.79392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26496"
                        y3="-1.53129"
                        z3="0.16037"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.44333"
                        y3="0.97554"
                        z3="-1.11524"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.44558"
                        y3="-0.80069"
                        z3="1.30626"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.08709"
                        y3="2.01849"
                        z3="0.59286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.03225"
                        y3="-1.39952"
                        z3="-0.9994"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.10721"
                        y3="-0.14804"
                        z3="-1.61499"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.97847"
                        y3="1.29776"
                        z3="-1.47783"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.92414"
                        y3="-2.38332"
                        z3="1.54502"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.33534"
                        y3="-1.47141"
                        z3="3.05501"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.31405"
                        y3="0.29655"
                        z3="-0.06361"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.95422"
                        y3="-0.65641"
                        z3="-1.53868"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.20441"
                        y3="-2.48716"
                        z3="0.67823"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.53109"
                        y3="1.93736"
                        z3="-1.62234"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.55858"
                        y3="-0.81599"
                        z3="-0.60363"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.33936"
                        y3="1.8717"
                        z3="1.65794"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.04774"
                        y3="2.15867"
                        z3="0.05749"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.47653"
                        y3="2.95734"
                        z3="0.51959"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.56815"
                        y3="-2.2552"
                        z3="-1.41038"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.34291"
                        y3="1.06597"
                        z3="-2.34016"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.3799"
                        y3="1.91679"
                        z3="-0.78532"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.80416"
                        y3="1.92291"
                        z3="-1.83918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C11H14ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.57619999999991</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/C11H14ClNO2/c1-3-13-11(14)7-15-10-5-4-9(12)6-8(10)2/h4-6,13H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,8,13,9,10,7,6,14,5,11,1,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29ClOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s4;s5;s6;s3s4s7;s6;s9;s1s10s13;s8;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;s13;s15;s15;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-26721.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=000244050.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244050</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 16 16 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="29">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">3 0 0 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="29">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">14 5 7 11 8 11 22 6 9 10 12 11 16 17 15 18 19 13 20 14 21 23 24 25 14 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7251 1.3949 1.441 1.2184 1.4866 1.3923 1.0166 1.4149 1.3991 1.4008 1.4879 1.5353 1.1009 1.1128 1.5261 1.1187 1.1135 1.3968 1.0888 1.3975 1.0909 1.1043 1.1087 1.0975 1.3967 1.0901 1.096 1.105 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">5 8 8 11 2 2 6 5 5 10 2 2 2 11 11 16 4 4 4 15 15 18 5 5 13 6 6 14 3 3 4 6 6 6 23 23 24 9 9 14 1 1 10 8 8 8 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">7 11 22 22 6 9 9 10 12 12 11 16 17 16 17 17 15 18 19 18 19 19 13 20 20 14 21 21 4 7 7 23 24 25 24 25 25 14 26 26 10 13 13 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">116.4582 120.3926 115.8897 121.1116 116.1404 121.2311 122.4368 117.7583 120.8405 121.3968 110.5161 112.2026 101.3832 112.7507 109.5785 109.8082 111.2383 109.0154 108.1329 110.6829 110.7808 106.85 119.1228 120.3166 120.5478 119.4966 120.2088 120.2946 122.1307 121.7145 116.0222 111.6268 110.8849 112.5832 106.5347 107.1816 107.7331 118.6818 120.5991 120.7172 118.6995 118.7999 122.5005 112.2659 111.6125 110.9139 107.3039 107.3286 107.1542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">7 7 5 5 5 11 11 11 22 22 22 8 8 22 22 2 2 9 9 2 2 6 6 5 5 12 12 5 5 5 10 10 10 2 2 16 16 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 6 6 21 21 9 9 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 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 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 5 7 7 7 8 8 8 8 8 8 11 11 11 11 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">6 9 11 16 17 15 18 19 15 18 19 3 7 3 7 10 12 10 12 13 20 13 20 14 21 14 21 23 24 25 23 24 25 3 4 3 4 3 4 27 28 29 27 28 29 27 28 29 14 26 14 26 1 13 1 13 1 10 1 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-123.4279 61.4855 80.742 -46.0355 -163.1344 -115.011 7.3154 123.1312 46.8903 169.2167 -74.9674 -12.06 172.062 -173.0078 11.1142 -174.4477 6.3016 0.5741 -178.6767 174.6134 -4.0908 -0.1595 -178.8637 -0.6661 179.3921 178.5802 -1.3616 -21.2928 97.3243 -141.8938 159.484 -81.8989 38.8829 113.2387 -70.8647 -120.2889 55.6077 2.3375 178.2341 -70.6158 49.9096 169.3173 168.0272 -71.4475 47.9602 49.69 170.2154 -70.3769 -0.1575 -179.6587 178.5436 -0.9575 -179.4862 0.3764 0.4555 -179.6819 179.9122 0.0497 -0.5873 179.5503</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7503 NPrTT= 37484 LenC2= 6906 LenP2D= 22991.</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= 186 RedAO= T EigKep= 5.17D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 20 out of a maximum of 148</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="81">0.00100 0.00176 0.00275 0.00503 0.00783 0.01076 0.01571 0.01961 0.02061 0.02083 0.02104 0.02124 0.02126 0.02134 0.02185 0.02411 0.02612 0.03502 0.04185 0.05358 0.05530 0.05661 0.06291 0.07203 0.07282 0.07368 0.09479 0.12214 0.12846 0.14880 0.15469 0.15784 0.15939 0.15995 0.16004 0.16009 0.16021 0.16077 0.16096 0.16251 0.20720 0.22019 0.22283 0.23343 0.23619 0.24485 0.24600 0.24984 0.25039 0.25652 0.26158 0.29577 0.30737 0.31262 0.32184 0.32237 0.32432 0.32830 0.33180 0.33217 0.33473 0.33769 0.33921 0.33983 0.34111 0.34349 0.34706 0.34794 0.35051 0.36570 0.39255 0.41172 0.42103 0.44891 0.44990 0.45966 0.46070 0.46189 0.49020 0.51446 0.94761</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.90796483D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00220219 0.00000315 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000117 0.00000033 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">3.45160 2.67881 2.78000 2.39864 2.78410 2.59779 1.93522 2.69352 2.67152 2.67113 2.86186 2.91545 2.08752 2.08506 2.91557 2.08512 2.09205 2.67239 2.06689 2.66363 2.06795 2.08774 2.08991 2.08392 2.65323 2.06605 2.08992 2.08565 2.08862 2.05740 2.14702 2.08931 2.04686 2.00161 2.16027 2.12130 2.05754 2.10405 2.12159 1.99415 1.94973 1.82789 1.89721 1.89554 1.89562 1.96418 1.85638 1.90363 1.92770 1.92482 1.88432 2.09074 2.12002 2.07233 2.09914 2.08784 2.09619 2.18113 2.09628 2.00510 1.93618 1.94340 1.93804 1.85506 1.89799 1.89043 2.07193 2.10170 2.10954 2.07594 2.08153 2.12571 1.94711 1.93140 1.92125 1.89071 1.88158 1.89008 2.95207 -0.19479 1.44272 -0.72001 -2.76865 -1.97074 0.14232 2.17049 1.17320 -2.99692 -0.96875 0.00725 3.10923 -3.13664 -0.03466 3.13600 -0.01014 -0.00046 3.13659 -3.13845 -0.01178 -0.00247 3.12419 0.00266 3.13781 -3.13433 0.00082 -0.95377 1.10850 -3.06657 2.18311 -2.03781 0.07030 -2.85725 0.32186 -0.66662 2.51250 1.39288 -1.71119 -1.04963 1.05681 -3.13772 -3.12139 -1.01495 1.07370 1.08037 -3.09637 -1.00772 0.00314 3.13999 -3.12393 0.01292 3.13928 -0.00201 0.00417 -3.13713 3.14094 -0.00095 0.00412 -3.13778</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">0.00001 0.00005 0.00023 -0.00020 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">0.00006 0.00007 0.00038 -0.00015 -0.00012 0.00004 -0.00001 -0.00006 0.00001 0.00005 -0.00003 0.00008 -0.00006 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00005 -0.00001 -0.00003 0.00002 0.00001 -0.00011 -0.00006 0.00026 -0.00021 -0.00004 -0.00004 0.00009 -0.00003 -0.00007 0.00010 -0.00018 -0.00016 -0.00006 0.00020 0.00001 0.00020 0.00002 0.00009 0.00005 -0.00011 -0.00003 -0.00002 -0.00004 -0.00007 0.00011 -0.00004 0.00002 0.00002 0.00005 0.00009 -0.00013 -0.00001 0.00003 -0.00002 -0.00010 0.00006 0.00005 -0.00004 0.00007 -0.00003 -0.00001 -0.00006 0.00007 0.00005 -0.00023 -0.00002 0.00010 0.00013 -0.00002 -0.00260 -0.00243 0.00224 0.00224 0.00212 -0.00001 -0.00008 -0.00002 0.00026 0.00019 0.00024 -0.00026 -0.00004 -0.00052 -0.00030 -0.00001 -0.00001 -0.00018 -0.00019 -0.00003 0.00009 0.00016 0.00028 0.00004 -0.00005 0.00004 -0.00004 -0.00159 -0.00171 -0.00164 -0.00160 -0.00171 -0.00165 -0.00031 -0.00051 -0.00049 -0.00070 -0.00013 -0.00034 -0.00211 -0.00211 -0.00230 -0.00216 -0.00216 -0.00235 -0.00206 -0.00205 -0.00224 0.00001 -0.00003 -0.00011 -0.00015 0.00006 0.00013 0.00015 0.00022 -0.00009 -0.00016 -0.00004 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">0.00006 0.00004 0.00041 -0.00009 -0.00001 0.00000 -0.00002 0.00008 0.00003 -0.00003 -0.00001 -0.00020 0.00002 -0.00002 0.00008 0.00002 -0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00007 -0.00007 0.00004 0.00003 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00004 -0.00017 -0.00016 -0.00012 0.00016 0.00023 0.00008 -0.00007 0.00002 0.00009 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00017 0.00012 -0.00004 -0.00003 0.00007 0.00006 -0.00007 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00008 0.00002 -0.00016 -0.00034 0.00105 0.00111 0.00116 0.00011 0.00007 0.00010 -0.00013 -0.00017 -0.00014 0.00055 0.00031 0.00079 0.00054 -0.00019 -0.00043 -0.00001 -0.00025 0.00015 -0.00004 -0.00004 -0.00023 0.00011 -0.00002 0.00034 0.00022 -0.00018 -0.00015 -0.00012 -0.00043 -0.00039 -0.00037 -0.00105 -0.00082 -0.00126 -0.00104 -0.00095 -0.00073 0.00104 0.00098 0.00098 0.00107 0.00101 0.00101 0.00111 0.00105 0.00104 0.00001 0.00001 0.00019 0.00019 -0.00003 -0.00014 0.00009 -0.00002 -0.00003 0.00008 -0.00003 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">0.00012 0.00011 0.00079 -0.00024 -0.00013 0.00004 -0.00003 0.00002 0.00004 0.00002 -0.00004 -0.00012 -0.00005 -0.00006 0.00012 0.00002 0.00001 -0.00005 -0.00001 -0.00009 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00006 0.00005 -0.00003 -0.00004 -0.00012 0.00030 -0.00018 -0.00004 0.00000 0.00003 -0.00002 -0.00004 0.00006 -0.00036 -0.00032 -0.00018 0.00036 0.00025 0.00028 -0.00005 0.00011 0.00014 -0.00012 -0.00003 -0.00004 -0.00002 -0.00008 0.00010 -0.00006 0.00001 0.00004 0.00009 -0.00008 -0.00001 -0.00005 0.00000 0.00004 -0.00003 -0.00001 0.00005 -0.00005 0.00011 -0.00006 -0.00001 -0.00010 0.00011 0.00002 -0.00026 -0.00004 0.00008 0.00021 0.00000 -0.00276 -0.00277 0.00329 0.00335 0.00328 0.00010 -0.00001 0.00008 0.00013 0.00002 0.00011 0.00029 0.00027 0.00027 0.00024 -0.00020 -0.00044 -0.00020 -0.00043 0.00012 0.00005 0.00012 0.00005 0.00014 -0.00006 0.00038 0.00018 -0.00178 -0.00185 -0.00176 -0.00202 -0.00210 -0.00201 -0.00136 -0.00134 -0.00175 -0.00174 -0.00108 -0.00106 -0.00107 -0.00113 -0.00132 -0.00109 -0.00115 -0.00134 -0.00094 -0.00101 -0.00120 0.00002 -0.00003 0.00009 0.00004 0.00003 -0.00001 0.00024 0.00019 -0.00012 -0.00007 -0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">3.45172 2.67892 2.78079 2.39840 2.78397 2.59783 1.93518 2.69354 2.67156 2.67115 2.86182 2.91534 2.08748 2.08499 2.91569 2.08514 2.09206 2.67234 2.06688 2.66354 2.06795 2.08776 2.08989 2.08392 2.65325 2.06604 2.08987 2.08570 2.08859 2.05736 2.14689 2.08961 2.04668 2.00158 2.16027 2.12133 2.05752 2.10401 2.12165 1.99379 1.94942 1.82770 1.89756 1.89578 1.89590 1.96413 1.85649 1.90377 1.92757 1.92478 1.88428 2.09072 2.11994 2.07243 2.09908 2.08785 2.09624 2.18122 2.09620 2.00510 1.93613 1.94339 1.93809 1.85503 1.89798 1.89048 2.07188 2.10182 2.10948 2.07593 2.08143 2.12583 1.94713 1.93114 1.92121 1.89079 1.88179 1.89008 2.94932 -0.19755 1.44601 -0.71666 -2.76537 -1.97064 0.14231 2.17057 1.17333 -2.99690 -0.96864 0.00754 3.10950 -3.13637 -0.03442 3.13579 -0.01058 -0.00065 3.13616 -3.13832 -0.01173 -0.00236 3.12424 0.00281 3.13775 -3.13395 0.00100 -0.95554 1.10665 -3.06833 2.18108 -2.03991 0.06829 -2.85861 0.32053 -0.66837 2.51076 1.39180 -1.71225 -1.05069 1.05568 -3.13904 -3.12248 -1.01610 1.07236 1.07943 -3.09738 -1.00892 0.00316 3.13996 -3.12384 0.01296 3.13932 -0.00202 0.00440 -3.13693 3.14082 -0.00102 0.00405 -3.13780</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">0.000230 0.000029 0.007321 0.002202</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">-2.992127e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">14 5 7 11 8 11 22 6 9 10 12 11 16 17 15 18 19 13 20 14 21 23 24 25 14 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8265 1.4176 1.4711 1.2693 1.4733 1.3747 1.0241 1.4253 1.4137 1.4135 1.5144 1.5428 1.1047 1.1034 1.5429 1.1034 1.1071 1.4142 1.0938 1.4095 1.0943 1.1048 1.1059 1.1028 1.404 1.0933 1.1059 1.1037 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">5 8 8 11 2 2 6 5 5 10 2 2 2 11 11 16 4 4 4 15 15 18 5 5 13 6 6 14 3 3 4 6 6 6 23 23 24 9 9 14 1 1 10 8 8 8 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">7 11 22 22 6 9 9 10 12 12 11 16 17 16 17 17 15 18 19 18 19 19 13 20 20 14 21 21 4 7 7 23 24 25 24 25 25 14 26 26 10 13 13 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">117.8803 123.0149 119.7086 117.2763 114.6839 123.7741 121.5413 117.8883 120.5529 121.5582 114.2561 111.7115 104.7301 108.7019 108.6064 108.611 112.5392 106.3626 109.0698 110.4488 110.2838 107.9637 119.7908 121.468 118.7358 120.2717 119.6242 120.1031 124.9694 120.1081 114.8839 110.9349 111.3484 111.0416 106.2874 108.7468 108.3137 118.713 120.4187 120.8677 118.9428 119.2627 121.7945 111.5613 110.661 110.0794 108.3296 107.8066 108.2938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">7 7 5 5 5 11 11 11 22 22 22 8 8 22 22 2 2 9 9 2 2 6 6 5 5 12 12 5 5 5 10 10 10 2 2 16 16 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 6 6 21 21 9 9 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 2 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 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">5 5 7 7 7 8 8 8 8 8 8 11 11 11 11 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">6 9 11 16 17 15 18 19 15 18 19 3 7 3 7 10 12 10 12 13 20 13 20 14 21 14 21 23 24 25 23 24 25 3 4 3 4 3 4 27 28 29 27 28 29 27 28 29 14 26 14 26 1 13 1 13 1 10 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">169.1414 -11.1606 82.6618 -41.2534 -158.6321 -112.9154 8.1544 124.3601 67.2193 -171.7109 -55.5053 0.4154 178.1458 -179.7162 -1.9858 179.6794 -0.5813 -0.0261 179.7133 -179.8198 -0.6751 -0.1418 179.003 0.1527 179.7835 -179.5839 0.0468 -54.6468 63.5125 -175.7015 125.0828 -116.7578 4.0281 -163.7086 18.4413 -38.1942 143.9557 79.8063 -98.0438 -60.1391 60.5509 -179.7782 -178.8423 -58.1522 61.5187 61.9008 -177.4091 -57.7382 0.1801 179.9081 -178.988 0.7401 179.8677 -0.1151 0.2387 -179.7441 179.9627 -0.0545 0.2359</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.052118"
                                 y3="0.017626"
                                 z3="-3.048777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.090923"
                                 y3="-0.464381"
                                 z3="1.878051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.434002"
                                 y3="-0.52288"
                                 z3="1.962348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.419971"
                                 y3="-0.681788"
                                 z3="-0.080751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.595714"
                                 y3="-0.411044"
                                 z3="0.664992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.662689"
                                 y3="0.857466"
                                 z3="0.041862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.187627"
                                 y3="-1.395988"
                                 z3="1.954607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.506487"
                                 y3="0.039844"
                                 z3="-0.793923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.26496"
                                 y3="-1.531293"
                                 z3="0.160371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.443326"
                                 y3="0.975538"
                                 z3="-1.115238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.445577"
                                 y3="-0.800688"
                                 z3="1.306261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.087088"
                                 y3="2.018485"
                                 z3="0.592859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.032254"
                                 y3="-1.399523"
                                 z3="-0.999402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.107209"
                                 y3="-0.14804"
                                 z3="-1.614987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.978467"
                                 y3="1.297764"
                                 z3="-1.477834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.924142"
                                 y3="-2.383319"
                                 z3="1.545019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.335338"
                                 y3="-1.471412"
                                 z3="3.055012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.314047"
                                 y3="0.296549"
                                 z3="-0.063608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.954219"
                                 y3="-0.656413"
                                 z3="-1.538681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.204408"
                                 y3="-2.487158"
                                 z3="0.678229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.531089"
                                 y3="1.937362"
                                 z3="-1.622343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.558584"
                                 y3="-0.815985"
                                 z3="-0.603634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.339361"
                                 y3="1.871702"
                                 z3="1.657935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.047744"
                                 y3="2.158671"
                                 z3="0.057485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.476525"
                                 y3="2.95734"
                                 z3="0.519593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.568151"
                                 y3="-2.255199"
                                 z3="-1.410383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.342911"
                                 y3="1.065969"
                                 z3="-2.340162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.379897"
                                 y3="1.916787"
                                 z3="-0.78532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.804157"
                                 y3="1.922908"
                                 z3="-1.83918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.57619999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClNO2/c1-3-13-11(14)7-15-10-5-4-9(12)6-8(10)2/h4-6,13H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,8,13,9,10,7,6,14,5,11,1,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29ClOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s4;s5;s6;s3s4s7;s6;s9;s1s10s13;s8;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;s13;s15;s15;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"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="186">0.74381 1.22405 0.97427 1.01005 1.08634 0.92404 1.79670 1.80335 1.78905 0.22779 0.22694 0.22808 0.84684 0.93486 0.75314 0.83221 0.95020 0.65925 1.13227 0.85943 0.93841 0.90733 1.11210 1.23502 1.10758 0.29906 0.37289 0.30997 1.13244 0.85926 0.97160 0.83206 1.12352 1.04937 1.24022 0.27323 0.37164 0.37616 1.15921 0.83114 0.82821 0.71072 0.99542 1.14030 0.96430 0.19853 0.44061 0.10023 1.17438 0.81387 0.76714 0.34002 0.83683 0.95246 0.77121 0.16741 -0.03434 0.03196 1.17436 0.81390 0.75891 0.37170 0.82580 0.90434 0.87090 0.07391 -0.10954 -0.04231 1.17438 0.81401 0.74586 0.67620 0.78078 0.85202 0.97839 0.05448 0.11605 0.24593 1.17431 0.81434 0.73107 0.62175 0.84665 0.87019 0.91283 0.11511 0.10114 0.15001 1.17431 0.81407 0.75082 0.51127 0.82426 0.93221 0.88907 0.15585 0.15869 0.13464 1.17433 0.81399 0.74920 0.53421 0.82881 0.92497 0.88361 0.13845 0.15709 0.12762 1.17450 0.81414 0.79558 0.21121 0.88688 0.77191 0.85009 0.05948 0.14511 0.04406 1.17413 0.81425 0.71916 0.75468 0.91602 0.89407 0.94526 0.18729 0.17929 0.24628 1.17434 0.81408 0.75064 0.51837 0.83900 0.91710 0.87712 0.18597 0.05103 0.08316 1.17436 0.81398 0.75246 0.61756 0.83530 0.95809 0.80961 0.14891 0.03120 0.03000 1.17421 0.81433 0.72637 0.68264 0.92237 0.88419 0.91718 0.21511 0.14431 0.19013 0.51562 0.26881 0.50575 0.24186 0.50115 0.24344 0.51199 0.26507 0.51499 0.23306 0.51361 0.21955 0.49680 0.19164 0.50388 0.22288 0.51132 0.26241 0.51139 0.25646 0.51332 0.22896 0.51424 0.26722 0.51562 0.26263 0.51180 0.25898</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4929 -0.5628 -2.2419</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3634</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.1149 -85.9550 -104.5353</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7673 -13.2416 -2.3176</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2465 13.9134 -4.6669 3.7673 -13.2416 -2.3176</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-65.3147 18.2588 80.2434 -23.0223 17.0389 -14.1752 -19.2570 5.5253 30.3200 -1.1398</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3162.5891 -726.9718 -1646.3751 37.7998 -729.0142 -21.1478 108.8984 -581.0340 110.2521 -605.6307 -868.5236 -377.7641 58.4411 -159.6137 -10.6023</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="-4.19111"
                                 y3="-0.903229"
                                 z3="-2.375478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.440703"
                                 y3="0.397589"
                                 z3="1.263289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.083935"
                                 y3="-2.153156"
                                 z3="0.965232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.713179"
                                 y3="-0.152096"
                                 z3="-0.200679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.619636"
                                 y3="0.016456"
                                 z3="0.403111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.576843"
                                 y3="1.041296"
                                 z3="0.148015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.329513"
                                 y3="-0.659603"
                                 z3="1.769783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.774225"
                                 y3="-0.339759"
                                 z3="-1.20543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.739664"
                                 y3="-1.268072"
                                 z3="-0.174941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.659987"
                                 y3="0.736256"
                                 z3="-0.707401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.45216"
                                 y3="-1.065865"
                                 z3="0.792635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.429841"
                                 y3="2.407676"
                                 z3="0.784333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.831963"
                                 y3="-1.556475"
                                 z3="-1.025576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.774936"
                                 y3="-0.547382"
                                 z3="-1.278227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.919784"
                                 y3="0.682547"
                                 z3="-1.05381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.765379"
                                 y3="-1.564816"
                                 z3="2.057248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.789794"
                                 y3="-0.229123"
                                 z3="2.675456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.153547"
                                 y3="-1.36686"
                                 z3="-1.068813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.330335"
                                 y3="-0.271488"
                                 z3="-2.217308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.00415"
                                 y3="-2.048636"
                                 z3="0.008784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.41343"
                                 y3="1.500909"
                                 z3="-0.919888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.131479"
                                 y3="0.690282"
                                 z3="-0.228122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.34476"
                                 y3="2.324539"
                                 z3="1.882693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.509887"
                                 y3="2.9155"
                                 z3="0.439531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.292114"
                                 y3="3.051503"
                                 z3="0.543372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.934058"
                                 y3="-2.545942"
                                 z3="-1.479285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.555713"
                                 y3="1.720684"
                                 z3="-1.167056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.397262"
                                 y3="0.588297"
                                 z3="-0.063236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.689171"
                                 y3="0.507868"
                                 z3="-1.82783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.57619999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClNO2/c1-3-13-11(14)7-15-10-5-4-9(12)6-8(10)2/h4-6,13H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,8,13,9,10,7,6,14,5,11,1,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29ClOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s4;s5;s6;s3s4s7;s6;s9;s1s10s13;s8;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.032118 0.000000 8.102404 3.685351 0.000000 7.277579 2.758533 2.345432 0.000000 4.617554 1.417564 4.328930 3.391257 0.000000 4.121114 2.393468 5.709223 4.466549 1.425348 0.000000 6.907953 1.471113 2.440492 2.460654 2.474678 3.737659 0.000000 8.070506 4.213149 2.911474 1.473282 4.692580 5.689733 3.864041 0.000000 4.109495 2.497238 4.086965 3.628801 1.413705 2.477569 2.904080 4.722168 0.000000 2.795484 3.689525 6.643723 5.469630 2.431950 1.413501 4.899079 6.542548 2.826390 0.000000 7.361822 2.531634 1.269303 1.374692 3.280103 4.592225 1.542791 2.503467 3.341382 5.624215 0.000000 5.345194 2.787254 6.419353 4.968631 2.553369 1.514432 4.241857 6.212074 3.861045 2.555811 5.209174 0.000000 2.795449 3.771244 5.337172 4.828152 2.446425 2.861960 4.314318 5.739520 1.414169 2.458348 4.679775 4.376295 0.000000 1.826509 4.206258 6.475955 5.606850 2.791080 2.448160 5.113654 6.552855 2.424657 1.409533 5.646222 3.846531 1.404029 0.000000 9.341834 5.050971 3.935490 2.508698 5.766408 6.616588 4.760682 1.542856 6.050345 7.587873 3.543370 6.831733 7.113375 7.795627 0.000000 6.682331 2.141686 2.629514 3.299688 2.674857 3.990363 1.104669 4.604236 2.708484 4.967027 2.166432 4.713809 4.031137 4.969346 5.655829 0.000000 7.857325 2.051104 2.881245 3.021709 3.321026 4.397291 1.103365 4.360216 3.949979 5.672409 2.164228 4.571116 5.345711 6.047285 4.953323 1.793232 0.000000 8.459055 4.726223 2.428924 2.074601 5.182991 6.333818 4.066081 1.103397 4.975167 7.139885 2.539745 6.989670 5.988668 6.979919 2.188015 4.614231 4.571797 0.000000 7.549585 4.572985 3.705395 2.112328 4.748871 5.603441 4.477814 1.107067 4.661473 6.259339 3.234499 6.232740 5.451672 6.183229 2.188666 5.150100 5.129737 1.787892 0.000000 4.959523 2.783591 3.226576 3.313545 2.192991 3.473702 2.605210 4.313703 1.093753 3.919971 2.751910 4.745158 2.164125 3.410789 5.722929 2.238249 3.689213 4.340913 4.379183 0.000000 2.916060 4.564857 7.689059 6.386315 3.429170 2.173640 5.864951 7.425091 3.920615 1.094312 6.627685 2.767891 3.443806 2.175218 8.374371 5.976994 6.556908 8.093541 7.092464 5.014135 0.000000 6.864804 2.273477 3.227446 1.024074 2.901918 3.743840 2.541056 2.171343 3.475836 4.815596 2.056413 4.081361 4.625226 5.167924 2.908000 3.489214 3.064771 3.004555 2.513785 3.476107 5.646385 0.000000 6.054107 2.699014 6.364341 5.190475 2.835880 2.170180 4.008689 6.545151 4.184119 3.310747 5.205735 1.104783 4.874183 4.503859 7.110815 4.428345 4.120084 7.250462 6.738388 4.945276 3.579416 4.382987 0.000000 6.004862 2.814619 6.235639 4.495350 2.901349 2.176240 4.234894 5.626387 4.234696 3.269172 4.974905 1.105934 4.888045 4.480256 6.057844 4.931181 4.491832 6.508558 5.653582 5.009234 3.504233 3.517694 1.768888 0.000000 5.269324 3.876833 7.494555 5.989125 3.468193 2.169989 5.328469 7.166550 4.645944 2.657090 6.286731 1.102765 4.889457 4.062427 7.757217 5.740251 5.654225 7.979199 7.090526 5.618721 2.408905 5.073337 1.794362 1.790423 0.000000 2.931885 4.671785 5.595552 5.381649 3.440495 3.955248 4.976506 6.125906 2.181935 3.449001 5.156661 5.469600 1.093307 2.177554 7.588103 4.555945 6.041241 6.214310 5.782011 2.493654 4.344936 5.344823 5.947415 5.961331 5.962444 0.000000 9.211521 4.958878 4.660410 2.799307 5.670455 6.308663 4.969826 2.204002 6.161005 7.297035 4.003771 6.332988 7.180682 7.674301 1.105939 5.962993 5.120250 3.115176 2.563851 6.025537 7.976004 2.796469 6.669423 5.446927 7.182575 7.772948 0.000000 9.975369 5.134541 3.731594 2.787718 6.061975 6.991994 4.632904 2.190924 6.412523 8.084312 3.484594 7.116028 7.601831 8.339711 1.103678 5.530523 4.602438 2.525995 3.106678 6.003687 8.899157 3.271533 7.228834 6.368913 8.097028 8.097956 1.791347 0.000000 9.995552 6.092092 4.655051 3.455387 6.709666 7.548739 5.771692 2.184690 6.871385 8.427097 4.452158 7.817480 7.840445 8.547322 1.105249 6.605572 6.002323 2.539459 2.514597 6.498332 9.201512 3.905062 8.157479 7.026089 8.705951 8.219541 1.786693 1.790384 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8702717 0.2330036 0.2205070</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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7503 NPrTT= 37484 LenC2= 6717 LenP2D= 21928.</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= 186 RedAO= T EigKep= 5.79D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 180 180 180 180 181 MxSgAt= 29 MxSgA2= 29.</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">-1091.59505911884</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.57953244812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015526670726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.79176590756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212233459440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.62534864193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.166417265629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.88133573509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255987093159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90563409165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024298356568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90699341598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001359324326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90719743976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204023782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90721815653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020716770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90721992034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001763811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90732599335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106073009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90732616345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90732611308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000050361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90732625587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90732626113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90732626146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90732626149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90732626152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1091.90732626</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">1.088325794064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.775057484076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.490568521645e+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=154626272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124628 IEndB=      124628 NGot=   939524096 MDV=   788167333</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167333 LenY=   788132296</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=  17391 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">-1.93923358e-01 -2.21415417e-01 -8.82012971e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 8 8 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">-0.026269981 0.004324633 -0.039251027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011142539 0.007113627 0.003918150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054773374 0.018082869 0.041048903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008429702 0.008774815 0.001643046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001438072 0.008746330 0.001863193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002511853 -0.002664560 0.000033392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007012713 -0.003051094 0.021735309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006800854 -0.008556143 0.003112610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000105523 -0.004810949 0.001362879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000341665 0.002573702 -0.001012653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041155408 -0.025123448 -0.036286199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008501415 0.010970346 0.012160943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002028171 -0.008462764 -0.001208834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012653699 -0.001338283 0.018085998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000146882 0.007513128 -0.001927980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249820 -0.003924698 -0.002890679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008036251 -0.004490340 -0.009166084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010493814 -0.004716040 -0.002860819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000382717 0.003503219 0.001632706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555683 -0.003619995 0.002009993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238520 0.002134929 -0.001415400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006039575 -0.003662066 -0.000504735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000304674 -0.001120818 -0.001977691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006044357 0.001875650 0.003343648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002787801 0.003324136 -0.002923397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001624666 -0.001431156 -0.001476096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004386502 -0.002122712 -0.005014028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006293233 -0.001884810 -0.001619492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004742530 0.002042491 -0.002415657</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054773374</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012521064</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93822106832</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93827994218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058873854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93827824656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001695619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842270904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144462479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842303944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842275212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000287320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842317505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000422929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842318812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842318899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842318914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842318915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1091.93842319</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.087541822614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.667457742540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.437332670328e+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=154626272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124628 IEndB=      124628 NGot=   939524096 MDV=   788167333</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167333 LenY=   788132296</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-100.701858 -18.813185 -18.740318 -14.034305 -10.008785 -9.978297 -9.973506 -9.966836 -9.941095 -9.933925 -9.925588 -9.924565 -9.923546 -9.901739 -9.897971 -9.180871 -7.006633 -6.992853 -6.992623 -0.987810 -0.950505 -0.852102 -0.812538 -0.767224 -0.718235 -0.707495 -0.683522 -0.654801 -0.631630 -0.586053 -0.564232 -0.540917 -0.533933 -0.500533 -0.471171 -0.458805 -0.433259 -0.427405 -0.415894 -0.404570 -0.399225 -0.390202 -0.383398 -0.371944 -0.361853 -0.359322 -0.346641 -0.345366 -0.338181 -0.331961 -0.324027 -0.319032 -0.312259 -0.299269 -0.270849 -0.268381 -0.238371 -0.224557 -0.215558 -0.199914 -0.053270 -0.042643 -0.031432 -0.014808 0.029899 0.064183 0.084127 0.085260 0.098742 0.100526 0.103301 0.108114 0.123776 0.132720 0.138665 0.149273 0.153894 0.154373 0.161088 0.164600 0.170263 0.171024 0.178320 0.183815 0.194042 0.208488 0.216641 0.230496 0.239858 0.243869 0.253287 0.257812 0.268612 0.275240 0.279982 0.280094 0.294785 0.299740 0.313501 0.330934 0.341457 0.342980 0.353493 0.360687 0.367566 0.368944 0.375068 0.387455 0.392872 0.405722 0.408498 0.424251 0.436847 0.441362 0.447757 0.480172 0.495493 0.497989 0.506728 0.512038 0.528822 0.559474 0.606652 0.615471 0.619450 0.635268 0.644779 0.654148 0.676997 0.690059 0.719529 0.748562 0.767727 0.780475 0.792882 0.843465 0.847561 0.856500 0.873905 0.881764 0.900137 0.923938 0.932798 0.964534 0.973151 0.988012 0.996074 1.005361 1.046012 1.059705 1.066288 1.071585 1.078400 1.108484 1.111948 1.131529 1.160612 1.186110 1.223809 1.242662 1.290882 1.304612 1.344697 1.407049 1.440341 1.686611 1.800581 5.876506 5.908947 5.911165 8.809144 22.261019 22.406866 22.502173 22.511829 22.562240 22.567796 22.614606 22.627196 22.644124 22.690646 22.773857 31.464006 41.549151 41.553364 217.711045</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">137.016903 29.116325 29.117876 22.045807 15.957651 15.955994 15.956881 15.956434 15.959496 15.955276 15.954859 15.954431 15.954233 15.956029 15.957386 21.398095 20.479097 20.497593 20.497492 2.484535 2.501934 2.116035 1.841444 2.302493 1.652731 1.609483 1.772809 1.798930 1.607888 1.522421 1.470357 1.690940 1.638832 1.450867 1.279412 1.322809 1.725675 1.226944 1.436581 1.186663 1.347060 1.056098 1.297030 1.304489 1.809222 1.668320 1.234445 1.543417 1.440546 1.457585 1.585425 1.420363 1.411946 2.028407 2.068554 2.382838 1.206198 1.983569 2.134503 2.063255 1.425749 1.688768 2.148922 2.644890 2.052759 1.407531 1.541443 1.456227 1.203558 1.220416 1.628316 1.332733 1.181607 1.548978 1.671147 1.185412 0.931553 1.154972 1.467281 1.005359 1.222855 1.168603 1.422244 1.334545 1.320639 1.517478 1.312079 1.288747 1.379107 1.490139 1.163474 1.491465 1.536896 1.331041 1.411390 1.915762 1.406232 1.522169 1.589448 1.690040 1.540538 1.920506 2.211414 1.558647 2.319927 2.163243 2.035622 2.090186 1.699694 2.281773 2.336339 2.082076 1.725632 2.144342 2.017456 1.829730 2.358871 2.655278 2.432155 2.479595 1.805169 2.444656 3.097641 1.978816 2.335340 2.421116 2.630794 2.572500 2.258299 3.214662 2.418950 2.687808 2.592853 2.640464 2.834598 2.805800 2.872012 2.769754 2.943142 2.809673 3.001104 2.854019 2.976129 2.966151 2.841522 3.008934 2.873039 2.857491 2.723176 2.815616 2.594993 2.563110 2.594322 3.202590 2.662710 2.826498 3.125718 2.833910 2.702194 2.782976 2.774814 2.807094 3.097861 3.484684 3.010686 5.119631 5.434259 16.519359 16.515461 16.579911 34.860872 57.408739 57.407366 57.406874 57.409246 57.386982 57.405491 57.380369 57.394091 57.398123 57.394675 57.384534 80.074435 105.844540 105.840920 561.920981</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.087541822614D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3711S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T21:43:35.000+01:00</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O 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="29">-0.010958 -0.274060 -0.229494 -0.368674 0.179074 0.358014 -0.438091 -0.337395 -0.345185 -0.332276 0.247034 -0.830412 -0.210799 -0.171486 -0.670851 0.215568 0.252396 0.255404 0.222940 0.251950 0.266844 0.311554 0.273239 0.226275 0.232143 0.257726 0.218542 0.221756 0.229222</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="55">-9.97830 -9.97351 -9.96684 -9.94110 -9.93393 -9.92559 -9.92457 -9.92355 -9.90174 -9.89797 -9.18087 -7.00663 -6.99285 -6.99262 -0.98781 -0.95050 -0.85210 -0.81254 -0.76722 -0.71824 -0.70750 -0.68352 -0.65480 -0.63163 -0.58605 -0.56423 -0.54092 -0.53393 -0.50053 -0.47117 -0.45881 -0.43326 -0.42740 -0.41589 -0.40457 -0.39923 -0.39020 -0.38340 -0.37194 -0.36185 -0.35932 -0.34664 -0.34537 -0.33818 -0.33196 -0.32403 -0.31903 -0.31226 -0.29927 -0.27085 -0.26838 -0.23837 -0.22456 -0.21556 -0.19991</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.05327 -0.04264 -0.03143 -0.01481 0.02990 0.06418 0.08413 0.08526 0.09874 0.10053 0.10330 0.10811 0.12378 0.13272 0.13866 0.14927 0.15389 0.15437 0.16109 0.16460 0.17026 0.17102 0.17832 0.18382 0.19404 0.20849 0.21664 0.23050 0.23986 0.24387 0.25329 0.25781 0.26861 0.27524 0.27998 0.28009 0.29478 0.29974 0.31350 0.33093 0.34146 0.34298 0.35349 0.36069 0.36757 0.36894 0.37507 0.38745 0.39287 0.40572 0.40850 0.42425 0.43685 0.44136 0.44776 0.48017 0.49549 0.49799 0.50673 0.51204 0.52882 0.55947 0.60665 0.61547 0.61945 0.63527 0.64478 0.65415 0.67700 0.69006 0.71953 0.74856 0.76773 0.78048 0.79288 0.84346 0.84756 0.85650 0.87390 0.88176 0.90014 0.92394 0.93280 0.96453 0.97315 0.98801 0.99607 1.00536 1.04601 1.05971 1.06629 1.07158 1.07840 1.10848 1.11195 1.13153 1.16061 1.18611 1.22381 1.24266 1.29088 1.30461 1.34470 1.40705 1.44034 1.68661 1.80058 5.87651 5.90895 5.91116 8.80914 22.26102 22.40687 22.50217 22.51183 22.56224 22.56780 22.61461 22.62720 22.64412 22.69065 22.77386 31.46401 41.54915 41.55336 217.71104</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-100.70186 -18.81319 -18.74032 -14.03431 -10.00878 -9.97830 -9.97351 -9.96684 -9.94110 -9.93393 -9.92559 -9.92457 -9.92355 -9.90174 -9.89797 -9.18087 -7.00663 -6.99285 -6.99262 -0.98781 -0.95050 -0.85210 -0.81254 -0.76722 -0.71824 -0.70750 -0.68352 -0.65480 -0.63163 -0.58605 -0.56423 -0.54092 -0.53393 -0.50053 -0.47117 -0.45881 -0.43326 -0.42740 -0.41589 -0.40457 -0.39923 -0.39020 -0.38340 -0.37194 -0.36185 -0.35932 -0.34664 -0.34537 -0.33818 -0.33196 -0.32403 -0.31903 -0.31226 -0.29927 -0.27085 -0.26838 -0.23837 -0.22456 -0.21556 -0.19991 -0.05327 -0.04264 -0.03143 -0.01481 0.02990 0.06418 0.08413 0.08526 0.09874 0.10053 0.10330 0.10811 0.12378 0.13272 0.13866 0.14927 0.15389 0.15437 0.16109 0.16460 0.17026 0.17102 0.17832 0.18382 0.19404 0.20849 0.21664 0.23050 0.23986 0.24387 0.25329 0.25781 0.26861 0.27524 0.27998 0.28009 0.29478 0.29974 0.31350 0.33093 0.34146 0.34298 0.35349 0.36069 0.36757 0.36894 0.37507 0.38745 0.39287 0.40572 0.40850 0.42425 0.43685 0.44136 0.44776 0.48017 0.49549 0.49799 0.50673 0.51204 0.52882 0.55947 0.60665 0.61547 0.61945 0.63527 0.64478 0.65415 0.67700 0.69006 0.71953 0.74856 0.76773 0.78048 0.79288 0.84346 0.84756 0.85650 0.87390 0.88176 0.90014 0.92394 0.93280 0.96453 0.97315 0.98801 0.99607 1.00536 1.04601 1.05971 1.06629 1.07158 1.07840 1.10848 1.11195 1.13153 1.16061 1.18611 1.22381 1.24266 1.29088 1.30461 1.34470 1.40705 1.44034 1.68661 1.80058 5.87651 5.90895 5.91116 8.80914 22.26102 22.40687 22.50217 22.51183 22.56224 22.56780 22.61461 22.62720 22.64412 22.69065 22.77386 31.46401 41.54915 41.55336 217.71104</array>
                        <matrix cols="186"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="186">0.39718 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 -0.11684 0.00133 0.00000 0.00000 0.00004 -0.00002 -0.00018 0.01635 0.02453 -0.00913 0.00421 -0.01049 0.01011 -0.00518 -0.00247 -0.00139 0.00514 -0.00621 0.00046 -0.00170 0.00099 0.00835 -0.00296 -0.00177 0.00124 0.00035 -0.00056 -0.00158 -0.00017 -0.00285 0.00161 -0.00056 -0.00128 0.00124 -0.00130 0.00028 -0.00023 0.00001 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00007 -0.00004 -0.00147 -0.01021 -0.00136 -0.00018 -0.00015 0.00105 -0.00106 0.00019 -0.00272 -0.00059 0.00135 -0.00057 -0.00272 0.00009 -0.00030 0.00044 0.00135 -0.00036 0.00125 0.00301 -0.00250 -0.00044 0.00087 0.00481 -0.00388 0.00092 -0.00194 0.00039 -0.00329 0.00030 0.00186 0.00138 -0.00004 0.00058 0.00013 0.00014 -0.00102 0.00050 -0.00001 -0.00394 -0.00010 0.00032 0.00481 -0.00415 -0.00034 0.00201 -0.00193 0.00158 0.00023 0.00165 0.00241 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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">0.74383 1.22403 0.97455 1.01043 1.08701 0.92872 1.79012 1.80239 1.79507 0.22848 0.22741 0.22830 0.76053 0.91802 0.82137 0.73313 0.95849 0.83454 1.13232 0.85937 0.93954 0.92221 1.08476 1.15181 1.19294 0.29194 0.34937 0.37165 1.13253 0.85919 0.97348 0.85800 1.13639 1.04158 1.19685 0.37186 0.26954 0.42883 1.15917 0.83119 0.82707 0.69354 1.05531 1.02304 1.03177 0.29538 0.21837 0.21452 1.17444 0.81390 0.77133 0.34130 0.79424 0.93732 0.80301 0.03014 0.00369 0.11101 1.17438 0.81397 0.75552 0.39487 0.86576 0.88992 0.82963 -0.06080 -0.08422 0.08398 1.17440 0.81405 0.74680 0.66145 0.83811 0.84908 0.91342 0.10817 0.15911 0.17404 1.17431 0.81434 0.73283 0.61972 0.82648 0.95218 0.85725 0.07817 0.15456 0.12459 1.17432 0.81412 0.74957 0.51611 0.89671 0.90550 0.83471 0.13113 0.10747 0.18218 1.17437 0.81402 0.75137 0.53739 0.89097 0.90417 0.82618 0.18286 0.12073 0.16334 1.17455 0.81417 0.79133 0.24091 0.83202 0.82740 0.82421 0.11496 0.07586 0.11270 1.17419 0.81432 0.72402 0.72329 0.93605 0.87102 0.92607 0.23281 0.15858 0.22074 1.17437 0.81408 0.75088 0.54366 0.86113 0.92514 0.83210 0.03904 0.12339 0.17932 1.17448 0.81400 0.74767 0.64703 0.79593 0.93458 0.80863 0.04038 0.00560 0.14091 1.17426 0.81439 0.72740 0.67423 0.88496 0.89093 0.92961 0.15602 0.16470 0.23333 0.50820 0.24448 0.50944 0.22804 0.50782 0.23645 0.51400 0.26569 0.51292 0.22291 0.51212 0.22578 0.48874 0.17702 0.50592 0.24844 0.50695 0.26014 0.51117 0.26816 0.51120 0.23121 0.51040 0.28323 0.50906 0.25656 0.50869 0.27032</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O 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="29">-0.066398 -0.295912 -0.268238 -0.349366 0.219608 0.336984 -0.438620 -0.334429 -0.311813 -0.365406 0.191896 -0.781083 -0.243107 -0.109198 -0.649838 0.247313 0.262515 0.255730 0.220305 0.264173 0.262103 0.334240 0.245634 0.232909 0.220671 0.257584 0.206373 0.234382 0.220991</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">4.59761807e-01 1.26420094e+00 -1.96506124e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1686 3.2133 -0.0499</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4195</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.2337 -97.8241 -96.6461</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.2047 -10.1567 2.1508</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.6657 1.7438 2.9219 6.2047 -10.1567 2.1508</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.3373 84.2051 101.3844 -32.5672 75.4232 15.7387 24.6200 22.6544 15.2816 13.2646</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4813.9755 -947.3760 -1039.7001 63.6817 -568.7852 93.2072 -55.7817 -421.3045 -93.0585 -1022.2900 -982.5958 -337.3226 0.3597 -160.8218 13.6815</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">-1091.9384232</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.579E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.761E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.468859,1.2965072,2.1723518,4.6130761,-7.551293,1.5990803</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14Cl1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4597618 1.2642009 -0.0196506</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="-4.19110962"
                        y3="-0.90322896"
                        z3="-2.37547811">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008259 0.000002256 -0.000009321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000089191 0.000200716 -0.000078049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000106980 0.000170270 -0.000016969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027139 0.000055005 -0.000036883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015897 -0.000018183 -0.000028889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005637 0.000026092 0.000006740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000226512 -0.000256888 0.000124728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000063956 -0.000039879 0.000027249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000030074 -0.000027910 -0.000012312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010991 -0.000019690 -0.000021527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000071322 -0.000144744 0.000018527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004796 -0.000018081 0.000002186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015783 -0.000007537 0.000011197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024308 0.000044078 0.000034546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000023960 0.000053836 -0.000037069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000036237 0.000017826 -0.000019701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000039892 0.000023888 -0.000016208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010001 -0.000011098 -0.000005919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009274 -0.000006135 -0.000004796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005073 0.000011111 0.000002482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001491 0.000005592 0.000004077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008013 -0.000020692 0.000021554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001747 0.000001048 0.000001578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008876 0.000004826 -0.000000470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006727 0.000009519 -0.000002097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012366 0.000008317 -0.000001480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001387 -0.000022036 0.000008041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000815 -0.000019401 0.000017957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003604 -0.000022106 0.000010829</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.44070331"
                        y3="0.3975885"
                        z3="1.26328934"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.08393544"
                        y3="-2.15315612"
                        z3="0.96523219"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.7131792"
                        y3="-0.15209551"
                        z3="-0.20067874"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.61963581"
                        y3="0.01645641"
                        z3="0.40311081"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.57684314"
                        y3="1.04129602"
                        z3="0.14801478"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.32951291"
                        y3="-0.65960347"
                        z3="1.76978336"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.77422491"
                        y3="-0.33975949"
                        z3="-1.20543015"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7396645"
                        y3="-1.26807158"
                        z3="-0.17494108"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.65998715"
                        y3="0.73625644"
                        z3="-0.70740062"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45215999"
                        y3="-1.06586549"
                        z3="0.79263459"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42984136"
                        y3="2.40767566"
                        z3="0.78433298"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.83196297"
                        y3="-1.55647454"
                        z3="-1.02557645"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.77493582"
                        y3="-0.54738177"
                        z3="-1.27822722"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.91978367"
                        y3="0.68254689"
                        z3="-1.05380982"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.76537919"
                        y3="-1.56481606"
                        z3="2.05724822"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.78979361"
                        y3="-0.22912335"
                        z3="2.67545618"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.15354675"
                        y3="-1.36685975"
                        z3="-1.06881349"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.33033452"
                        y3="-0.27148794"
                        z3="-2.21730826"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.00415033"
                        y3="-2.04863588"
                        z3="0.00878355"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.41342967"
                        y3="1.50090868"
                        z3="-0.91988818"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.13147878"
                        y3="0.69028152"
                        z3="-0.22812229"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.34476021"
                        y3="2.32453879"
                        z3="1.88269311"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.50988686"
                        y3="2.91550045"
                        z3="0.43953103"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.29211448"
                        y3="3.05150262"
                        z3="0.54337248"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.93405777"
                        y3="-2.54594192"
                        z3="-1.47928499"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.55571327"
                        y3="1.72068448"
                        z3="-1.16705627"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.3972619"
                        y3="0.58829706"
                        z3="-0.06323572"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.68917059"
                        y3="0.5078683"
                        z3="-1.82783022"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.57619999999991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14ClNO2/c1-3-13-11(14)7-15-10-5-4-9(12)6-8(10)2/h4-6,13H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,8,13,9,10,7,6,14,5,11,1,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29ClOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s4;s5;s6;s3s4s7;s6;s9;s1s10s13;s8;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;s13;s15;s15;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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244050</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14ClNO2)]</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="-4.19111"
                        y3="-0.90323"
                        z3="-2.37548"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.4407"
                        y3="0.39759"
                        z3="1.26329"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.08393"
                        y3="-2.15316"
                        z3="0.96523"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.71318"
                        y3="-0.1521"
                        z3="-0.20068"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.61964"
                        y3="0.01646"
                        z3="0.40311"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.57684"
                        y3="1.0413"
                        z3="0.14802"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.32951"
                        y3="-0.6596"
                        z3="1.76978"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.77423"
                        y3="-0.33976"
                        z3="-1.20543"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73966"
                        y3="-1.26807"
                        z3="-0.17494"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.65999"
                        y3="0.73626"
                        z3="-0.7074"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45216"
                        y3="-1.06587"
                        z3="0.79264"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42984"
                        y3="2.40768"
                        z3="0.78433"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.83196"
                        y3="-1.55648"
                        z3="-1.02558"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.77494"
                        y3="-0.54738"
                        z3="-1.27823"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.91978"
                        y3="0.68255"
                        z3="-1.05381"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.76538"
                        y3="-1.56482"
                        z3="2.05725"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.78979"
                        y3="-0.22912"
                        z3="2.67546"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.15355"
                        y3="-1.36686"
                        z3="-1.06881"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.33034"
                        y3="-0.27149"
                        z3="-2.21731"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.00415"
                        y3="-2.04864"
                        z3="0.00878"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.41343"
                        y3="1.50091"
                        z3="-0.91989"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.13148"
                        y3="0.69028"
                        z3="-0.22812"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.34476"
                        y3="2.32454"
                        z3="1.88269"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.50989"
                        y3="2.9155"
                        z3="0.43953"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.29211"
                        y3="3.0515"
                        z3="0.54337"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.93406"
                        y3="-2.54594"
                        z3="-1.47929"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.55571"
                        y3="1.72068"
                        z3="-1.16706"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.39726"
                        y3="0.5883"
                        z3="-0.06324"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.68917"
                        y3="0.50787"
                        z3="-1.82783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C11H14ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.57619999999991</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/C11H14ClNO2/c1-3-13-11(14)7-15-10-5-4-9(12)6-8(10)2/h4-6,13H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,8,13,9,10,7,6,14,5,11,1,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29ClOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s4;s5;s6;s3s4s7;s6;s9;s1s10s13;s8;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;s13;s15;s15;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-27680.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=000244050-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244050</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 16 16 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="29">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">3 0 0 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="29">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">0.000260 0.000073 0.094186 0.027120</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">-5.841429e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1050.6448215749</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-4.19111"
                                 y3="-0.903229"
                                 z3="-2.375478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.440703"
                                 y3="0.397589"
                                 z3="1.263289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.083935"
                                 y3="-2.153156"
                                 z3="0.965232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.713179"
                                 y3="-0.152096"
                                 z3="-0.200679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.619636"
                                 y3="0.016456"
                                 z3="0.403111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.576843"
                                 y3="1.041296"
                                 z3="0.148015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.329513"
                                 y3="-0.659603"
                                 z3="1.769783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.774225"
                                 y3="-0.339759"
                                 z3="-1.20543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.739664"
                                 y3="-1.268072"
                                 z3="-0.174941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.659987"
                                 y3="0.736256"
                                 z3="-0.707401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.45216"
                                 y3="-1.065865"
                                 z3="0.792635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.429841"
                                 y3="2.407676"
                                 z3="0.784333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.831963"
                                 y3="-1.556475"
                                 z3="-1.025576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.774936"
                                 y3="-0.547382"
                                 z3="-1.278227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.919784"
                                 y3="0.682547"
                                 z3="-1.05381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.765379"
                                 y3="-1.564816"
                                 z3="2.057248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.789794"
                                 y3="-0.229123"
                                 z3="2.675456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.153547"
                                 y3="-1.36686"
                                 z3="-1.068813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.330335"
                                 y3="-0.271488"
                                 z3="-2.217308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.00415"
                                 y3="-2.048636"
                                 z3="0.008784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.41343"
                                 y3="1.500909"
                                 z3="-0.919888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.131479"
                                 y3="0.690282"
                                 z3="-0.228122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.34476"
                                 y3="2.324539"
                                 z3="1.882693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.509887"
                                 y3="2.9155"
                                 z3="0.439531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.292114"
                                 y3="3.051503"
                                 z3="0.543372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.934058"
                                 y3="-2.545942"
                                 z3="-1.479285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.555713"
                                 y3="1.720684"
                                 z3="-1.167056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.397262"
                                 y3="0.588297"
                                 z3="-0.063236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.689171"
                                 y3="0.507868"
                                 z3="-1.82783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.57619999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClNO2/c1-3-13-11(14)7-15-10-5-4-9(12)6-8(10)2/h4-6,13H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,8,13,9,10,7,6,14,5,11,1,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29ClOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s4;s5;s6;s3s4s7;s6;s9;s1s10s13;s8;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.032118 0.000000 8.102403 3.685351 0.000000 7.277579 2.758533 2.345432 0.000000 4.617554 1.417564 4.328930 3.391258 0.000000 4.121115 2.393467 5.709222 4.466549 1.425348 0.000000 6.907953 1.471113 2.440492 2.460653 2.474678 3.737659 0.000000 8.070506 4.213149 2.911474 1.473282 4.692580 5.689732 3.864041 0.000000 4.109495 2.497238 4.086964 3.628800 1.413705 2.477569 2.904080 4.722168 0.000000 2.795484 3.689525 6.643722 5.469630 2.431950 1.413502 4.899079 6.542547 2.826391 0.000000 7.361822 2.531634 1.269303 1.374692 3.280103 4.592225 1.542791 2.503468 3.341382 5.624215 0.000000 5.345194 2.787254 6.419353 4.968631 2.553369 1.514432 4.241857 6.212074 3.861046 2.555812 5.209173 0.000000 2.795450 3.771244 5.337171 4.828152 2.446425 2.861960 4.314318 5.739520 1.414169 2.458348 4.679776 4.376296 0.000000 1.826509 4.206258 6.475955 5.606850 2.791080 2.448161 5.113654 6.552856 2.424658 1.409533 5.646222 3.846531 1.404030 0.000000 9.341835 5.050972 3.935490 2.508698 5.766409 6.616589 4.760682 1.542856 6.050345 7.587873 3.543370 6.831733 7.113375 7.795627 0.000000 6.682330 2.141686 2.629514 3.299687 2.674856 3.990363 1.104669 4.604236 2.708483 4.967026 2.166432 4.713809 4.031136 4.969346 5.655829 0.000000 7.857326 2.051105 2.881245 3.021709 3.321026 4.397291 1.103365 4.360216 3.949979 5.672409 2.164228 4.571116 5.345711 6.047285 4.953323 1.793233 0.000000 8.459056 4.726224 2.428924 2.074601 5.182991 6.333818 4.066080 1.103397 4.975166 7.139885 2.539745 6.989670 5.988669 6.979919 2.188016 4.614231 4.571797 0.000000 7.549586 4.572985 3.705394 2.112328 4.748871 5.603441 4.477814 1.107067 4.661473 6.259339 3.234499 6.232740 5.451673 6.183229 2.188666 5.150100 5.129737 1.787892 0.000000 4.959523 2.783591 3.226576 3.313544 2.192991 3.473702 2.605210 4.313704 1.093752 3.919971 2.751911 4.745158 2.164124 3.410789 5.722930 2.238248 3.689213 4.340913 4.379183 0.000000 2.916060 4.564857 7.689058 6.386315 3.429171 2.173640 5.864951 7.425091 3.920616 1.094313 6.627685 2.767891 3.443807 2.175219 8.374372 5.976994 6.556909 8.093542 7.092465 5.014135 0.000000 6.864805 2.273477 3.227446 1.024075 2.901918 3.743841 2.541056 2.171343 3.475837 4.815596 2.056413 4.081361 4.625227 5.167924 2.908000 3.489214 3.064771 3.004555 2.513786 3.476108 5.646386 0.000000 6.054107 2.699014 6.364340 5.190475 2.835880 2.170180 4.008689 6.545150 4.184119 3.310748 5.205734 1.104783 4.874184 4.503859 7.110816 4.428345 4.120084 7.250462 6.738388 4.945276 3.579416 4.382987 0.000000 6.004862 2.814618 6.235639 4.495350 2.901349 2.176239 4.234894 5.626386 4.234696 3.269172 4.974904 1.105934 4.888045 4.480256 6.057844 4.931181 4.491831 6.508558 5.653582 5.009234 3.504233 3.517694 1.768888 0.000000 5.269324 3.876832 7.494554 5.989125 3.468193 2.169989 5.328468 7.166550 4.645945 2.657091 6.286731 1.102765 4.889458 4.062427 7.757217 5.740251 5.654225 7.979199 7.090526 5.618721 2.408905 5.073336 1.794363 1.790423 0.000000 2.931885 4.671785 5.595552 5.381649 3.440495 3.955248 4.976506 6.125907 2.181935 3.449000 5.156661 5.469601 1.093307 2.177554 7.588104 4.555945 6.041241 6.214311 5.782011 2.493655 4.344936 5.344824 5.947416 5.961331 5.962444 0.000000 9.211521 4.958877 4.660410 2.799307 5.670455 6.308663 4.969825 2.204001 6.161004 7.297034 4.003771 6.332988 7.180682 7.674301 1.105939 5.962992 5.120249 3.115175 2.563851 6.025537 7.976004 2.796468 6.669422 5.446927 7.182575 7.772947 0.000000 9.975369 5.134541 3.731594 2.787718 6.061975 6.991994 4.632904 2.190923 6.412522 8.084312 3.484594 7.116028 7.601831 8.339712 1.103678 5.530523 4.602438 2.525995 3.106677 6.003687 8.899158 3.271533 7.228834 6.368913 8.097028 8.097957 1.791347 0.000000 9.995552 6.092093 4.655051 3.455387 6.709667 7.548740 5.771692 2.184690 6.871384 8.427097 4.452158 7.817480 7.840445 8.547323 1.105249 6.605572 6.002323 2.539459 2.514597 6.498333 9.201513 3.905062 8.157479 7.026090 8.705951 8.219541 1.786693 1.790383 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14ClNO2</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="4.521527"
                                 y3="-1.288768"
                                 z3="0.460165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.753134"
                                 y3="1.400222"
                                 z3="-0.694706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.298692"
                                 y3="-1.087634"
                                 z3="-1.649969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.677065"
                                 y3="-0.219676"
                                 z3="0.438398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.459295"
                                 y3="0.703323"
                                 z3="-0.462684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.457307"
                                 y3="1.456626"
                                 z3="0.221511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.736671"
                                 y3="0.78684"
                                 z3="-1.600572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.508146"
                                 y3="-1.122485"
                                 z3="1.253752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.685668"
                                 y3="-0.634081"
                                 z3="-0.861018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.691706"
                                 y3="0.82436"
                                 z3="0.494433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.635601"
                                 y3="-0.275479"
                                 z3="-0.934534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.193158"
                                 y3="2.890162"
                                 z3="0.632247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.928172"
                                 y3="-1.249367"
                                 z3="-0.582668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.911619"
                                 y3="-0.508497"
                                 z3="0.092049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.651471"
                                 y3="-0.381368"
                                 z3="1.9776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.252191"
                                 y3="0.33656"
                                 z3="-2.485345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.371136"
                                 y3="1.625288"
                                 z3="-1.935047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.916307"
                                 y3="-1.878895"
                                 z3="0.561846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.863425"
                                 y3="-1.643529"
                                 z3="1.98754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.086711"
                                 y3="-1.216251"
                                 z3="-1.371707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.479335"
                                 y3="1.377547"
                                 z3="1.015149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.095161"
                                 y3="0.487188"
                                 z3="0.897158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.881359"
                                 y3="3.498418"
                                 z3="-0.23571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.369118"
                                 y3="2.953076"
                                 z3="1.367154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.092122"
                                 y3="3.345867"
                                 z3="1.079781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.113725"
                                 y3="-2.283606"
                                 z3="-0.884729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.262983"
                                 y3="0.3962"
                                 z3="2.661388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.32485"
                                 y3="0.102141"
                                 z3="1.248981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.245005"
                                 y3="-1.094122"
                                 z3="2.578662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.57619999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClNO2/c1-3-13-11(14)7-15-10-5-4-9(12)6-8(10)2/h4-6,13H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,8,13,9,10,7,6,14,5,11,1,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29ClOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s4;s5;s6;s3s4s7;s6;s9;s1s10s13;s8;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8702717 0.2330036 0.2205070</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= 7503 NPrTT= 37484 LenC2= 6717 LenP2D= 21928.</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= 186 RedAO= T EigKep= 5.79D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 180 180 180 181 181 MxSgAt= 29 MxSgA2= 29.</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">-1091.63168632096</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.55928302505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072403295909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.79709454912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237811524067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.68371081434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113383734777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.91167545170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227964637366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93707162257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025396170862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93777733560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000705713031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93814527324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000367937640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93818981174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044538504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93819353384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003722098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842667681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233142966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842675139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842680177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842698933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842702124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842702155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842702162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.93842702161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1091.93842702</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">1.087541761674e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.667457424857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.437332414586e+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=154626580.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124936 IEndB=      124936 NGot=   939524096 MDV=   788167025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167025 LenY=   788131988</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=  17391 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523616 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=154510289.</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= 17391 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 2.60D+02 9.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 6.90D+01 1.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 4.56D-01 1.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 4.40D-04 2.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 5.04D-08 1.93D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 3.51D-12 2.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 1.02D-15 5.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 413 with 90 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 141.15 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">177.838 -11.411 134.688 16.454 10.600 110.920</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">285.515 -25.575 255.600 54.546 40.420 198.145</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">PT1493.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T21:49:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.70186 -18.81319 -18.74033 -14.03432 -10.00880 -9.97830 -9.97351 -9.96683 -9.94110 -9.93392 -9.92558 -9.92455 -9.92354 -9.90174 -9.89797 -9.18087 -7.00664 -6.99286 -6.99263 -0.98781 -0.95051 -0.85211 -0.81253 -0.76722 -0.71823 -0.70750 -0.68352 -0.65480 -0.63163 -0.58606 -0.56423 -0.54092 -0.53394 -0.50053 -0.47117 -0.45881 -0.43326 -0.42741 -0.41590 -0.40457 -0.39923 -0.39020 -0.38340 -0.37195 -0.36186 -0.35932 -0.34664 -0.34537 -0.33818 -0.33196 -0.32403 -0.31903 -0.31226 -0.29927 -0.27085 -0.26838 -0.23837 -0.22456 -0.21557 -0.19992</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.05327 -0.04264 -0.03144 -0.01480 0.02990 0.06416 0.08412 0.08526 0.09870 0.10052 0.10330 0.10811 0.12377 0.13272 0.13867 0.14927 0.15389 0.15436 0.16108 0.16460 0.17026 0.17102 0.17831 0.18380 0.19403 0.20845 0.21661 0.23047 0.23980 0.24383 0.25329 0.25780 0.26861 0.27524 0.27998 0.28011 0.29478 0.29973 0.31349 0.33096 0.34143 0.34299 0.35345 0.36069 0.36756 0.36894 0.37507 0.38745 0.39295 0.40567 0.40850 0.42421 0.43684 0.44131 0.44773 0.48020 0.49548 0.49796 0.50670 0.51203 0.52880 0.55946 0.60665 0.61543 0.61942 0.63524 0.64477 0.65411 0.67695 0.69004 0.71954 0.74853 0.76767 0.78049 0.79285 0.84345 0.84754 0.85650 0.87391 0.88176 0.90015 0.92390 0.93280 0.96454 0.97313 0.98799 0.99606 1.00535 1.04601 1.05971 1.06628 1.07158 1.07841 1.10847 1.11195 1.13151 1.16060 1.18611 1.22379 1.24265 1.29084 1.30459 1.34468 1.40703 1.44034 1.68661 1.80055 5.87648 5.90896 5.91117 8.80915 22.26102 22.40685 22.50217 22.51183 22.56224 22.56780 22.61461 22.62719 22.64413 22.69065 22.77386 31.46399 41.54914 41.55336 217.71104</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O 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="29">-0.066369 -0.295852 -0.268094 -0.349217 0.219570 0.337157 -0.438515 -0.334481 -0.311916 -0.365377 0.191426 -0.781090 -0.243135 -0.109311 -0.649811 0.247335 0.262480 0.255782 0.220326 0.264196 0.262079 0.334286 0.245629 0.232910 0.220674 0.257584 0.206361 0.234390 0.220981</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.066369 -0.295852 -0.268094 -0.014931 0.219570 0.337157 0.071300 0.141627 -0.047720 -0.103298 0.191426 -0.081878 0.014450 -0.109311 0.011921</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">-4.34948111e-01 9.07514615e-01 8.92943607e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.77838139e+02 -1.14113679e+01 1.34687938e+02 1.64539868e+01 1.06001469e+01 1.10919884e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.5178 -2.6080 -0.0020 -0.0020 0.0008 5.7063 23.0032 30.9365 38.1926</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">22.8992 30.7027 38.1458 53.6860 98.9317 106.8451 111.2005 177.6870 191.2762 195.4452 220.9429 234.1501 280.6804 311.0247 342.5474 379.0876 412.2932 432.4331 443.4371 498.4386 548.0549 552.8102 574.2687 618.1155 644.7213 662.0956 711.1414 729.7212 772.3689 807.0470 853.2855 870.7531 876.0193 927.6288 931.5394 983.9993 993.0496 1002.7523 1044.7782 1075.6236 1089.6552 1112.9066 1124.6762 1146.3741 1174.8661 1218.5567 1236.5361 1241.6173 1270.3101 1285.8308 1324.6252 1356.7546 1376.4855 1388.0883 1392.8109 1402.5371 1452.5671 1458.0399 1467.2139 1469.0633 1471.6407 1478.1449 1481.7232 1507.6895 1588.5671 1601.3296 1625.6091 2983.8421 2985.6857 2996.6711 3022.2996 3063.8187 3066.8818 3085.6250 3092.0619 3097.2516 3098.4496 3157.1096 3158.7710 3178.2293 3519.6819</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">3.2614 3.8050 4.2821 5.8083 5.4437 3.0146 1.1374 2.1623 3.7599 3.3592 2.9291 2.1172 3.0375 3.9371 7.3022 5.2765 2.7538 3.7252 3.0228 5.1871 3.5221 4.0456 4.5029 6.7168 3.5391 1.1834 3.7310 4.9603 1.3354 1.3930 5.2033 2.2339 1.3443 2.6986 1.3425 6.6725 1.5681 2.0278 1.5196 2.8469 1.9152 2.4529 2.3728 1.7824 1.8304 1.4996 2.1009 1.8907 1.2915 1.1702 1.2739 1.3063 7.1191 1.2190 3.0637 1.2688 1.0815 1.0461 1.4673 1.2206 1.0571 1.4392 1.0737 1.9726 6.7016 7.3224 8.1235 1.0358 1.0371 1.0652 1.0583 1.0963 1.0984 1.0981 1.1058 1.1003 1.1018 1.0887 1.0922 1.0969 1.0769</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0010 0.0021 0.0037 0.0099 0.0314 0.0203 0.0083 0.0402 0.0810 0.0756 0.0842 0.0684 0.1410 0.2244 0.5048 0.4468 0.2758 0.4104 0.3502 0.7593 0.6233 0.7284 0.8749 1.5120 0.8667 0.3056 1.1117 1.5562 0.4694 0.5346 2.2321 0.9979 0.6078 1.3682 0.6864 3.8065 0.9111 1.2013 0.9773 1.9406 1.3398 1.7900 1.7684 1.3801 1.4886 1.3120 1.8926 1.7173 1.2279 1.1400 1.3170 1.4168 7.9473 1.3839 3.5017 1.4706 1.3445 1.3103 1.8610 1.5521 1.3489 1.8527 1.3889 2.6419 9.9641 11.0628 12.6482 5.4337 5.4471 5.6360 5.6954 6.0632 6.0869 6.1602 6.2288 6.2187 6.2323 6.3935 6.4208 6.5283 7.8605</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.1055 0.3438 2.8911 6.7216 0.7711 0.4842 0.2909 2.4470 2.5162 2.4304 3.7752 11.4823 5.3805 13.3529 8.6918 0.7229 3.2955 0.6295 4.7925 7.5188 3.9874 7.4082 1.6815 30.1856 42.2332 106.9906 0.9422 3.0680 11.8726 48.4351 35.6118 2.0733 16.8197 5.5127 0.1322 54.9642 7.2065 2.9428 6.6153 2.2383 2.2789 12.1636 150.5235 18.8997 90.9297 2.5286 80.4142 38.3555 4.5812 38.6192 5.4987 1.6388 4.9269 19.3117 15.3822 16.8793 33.5318 14.4546 61.4832 18.0268 8.0421 148.1798 16.7441 132.1901 2.6232 7.8420 226.6989 26.6819 25.8559 33.6011 22.0231 17.5416 6.9378 37.0138 7.5403 18.1744 32.5948 6.0531 1.8483 1.6790 30.3941</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">17 8 8 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">-0.07 -0.02 0.08 -0.01 0.03 -0.07 0.01 0.01 -0.06 0.03 -0.01 -0.06 -0.02 0.02 -0.04 -0.03 0.01 -0.01 -0.01 0.02 -0.06 0.07 -0.04 -0.05 -0.02 0.02 -0.05 -0.05 -0.01 0.03 0.01 0.01 -0.06 -0.04 0.00 0.00 -0.03 0.01 -0.02 -0.05 0.00 0.02 0.26 -0.02 0.23 -0.01 0.03 -0.07 -0.02 0.02 -0.05 -0.10 0.09 -0.09 0.13 -0.20 -0.21 0.00 0.03 -0.08 -0.06 -0.02 0.06 0.03 -0.01 -0.06 0.00 0.02 -0.01 -0.07 0.00 -0.04 -0.05 -0.01 0.04 -0.03 0.01 -0.02 0.45 -0.14 0.26 0.19 0.14 0.40 0.29 -0.03 0.24 0.10 0.08 -0.04 -0.01 -0.10 0.04 -0.11 0.04 -0.07 -0.08 -0.05 -0.04 0.01 -0.07 0.04 -0.01 -0.04 0.05 0.03 -0.08 -0.01 -0.19 0.04 -0.07 0.06 -0.06 0.02 0.01 0.00 0.03 -0.06 -0.03 -0.04 -0.06 -0.06 0.08 0.08 -0.01 0.00 0.06 0.01 0.00 0.02 0.20 0.10 0.07 -0.11 0.03 0.08 -0.07 -0.07 -0.38 0.18 -0.11 -0.24 -0.16 -0.16 0.07 -0.08 0.03 0.00 0.02 0.03 -0.03 -0.10 -0.03 -0.10 -0.06 0.10 -0.05 -0.11 0.10 -0.07 -0.03 0.07 0.12 0.00 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                  <atom elementType="C"
                        id="a6"
                        x3="-1.576843"
                        y3="1.041296"
                        z3="0.148015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.329513"
                        y3="-0.659603"
                        z3="1.769783"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.774225"
                        y3="-0.339759"
                        z3="-1.20543"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.739664"
                        y3="-1.268072"
                        z3="-0.174941"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.659987"
                        y3="0.736256"
                        z3="-0.707401"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45216"
                        y3="-1.065865"
                        z3="0.792635"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.429841"
                        y3="2.407676"
                        z3="0.784333"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.831963"
                        y3="-1.556475"
                        z3="-1.025576"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.774936"
                        y3="-0.547382"
                        z3="-1.278227"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.919784"
                        y3="0.682547"
                        z3="-1.05381"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.765379"
                        y3="-1.564816"
                        z3="2.057248"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.789794"
                        y3="-0.229123"
                        z3="2.675456"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.153547"
                        y3="-1.36686"
                        z3="-1.068813"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.330335"
                        y3="-0.271488"
                        z3="-2.217308"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.00415"
                        y3="-2.048636"
                        z3="0.008784"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.41343"
                        y3="1.500909"
                        z3="-0.919888"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.131479"
                        y3="0.690282"
                        z3="-0.228122"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.34476"
                        y3="2.324539"
                        z3="1.882693"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.509887"
                        y3="2.9155"
                        z3="0.439531"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.292114"
                        y3="3.051503"
                        z3="0.543372"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.934058"
                        y3="-2.545942"
                        z3="-1.479285"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.555713"
                        y3="1.720684"
                        z3="-1.167056"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.397262"
                        y3="0.588297"
                        z3="-0.063236"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.689171"
                        y3="0.507868"
                        z3="-1.82783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.57619999999991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14ClNO2/c1-3-13-11(14)7-15-10-5-4-9(12)6-8(10)2/h4-6,13H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,8,13,9,10,7,6,14,5,11,1,4,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:29ClOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s4;s5;s6;s3s4s7;s6;s9;s1s10s13;s8;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
