<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000197322</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.40158"
                        y3="1.74238"
                        z3="-0.3729"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.8658"
                        y3="0.16869"
                        z3="-0.78102"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9679"
                        y3="1.88955"
                        z3="-0.37323"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.43659"
                        y3="0.51499"
                        z3="1.41271"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.43227"
                        y3="-1.46723"
                        z3="-0.00922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2209"
                        y3="-1.50597"
                        z3="0.83522"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.70539"
                        y3="-0.38082"
                        z3="-0.10972"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90856"
                        y3="-2.09411"
                        z3="0.2631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.10743"
                        y3="-1.01155"
                        z3="-0.02033"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02141"
                        y3="-1.02329"
                        z3="2.26953"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6436"
                        y3="0.72991"
                        z3="-0.25106"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.2614"
                        y3="0.26628"
                        z3="-0.28747"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.04249"
                        y3="0.16934"
                        z3="0.32644"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.60346"
                        y3="-0.64749"
                        z3="-0.11326"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.69375"
                        y3="-1.14539"
                        z3="-0.85671"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.69807"
                        y3="0.58593"
                        z3="0.55739"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.18923"
                        y3="0.74448"
                        z3="-0.61528"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.87185"
                        y3="-0.40337"
                        z3="-0.9341"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.87546"
                        y3="1.32899"
                        z3="0.47113"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.94692"
                        y3="0.82562"
                        z3="-0.27192"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.99338"
                        y3="-2.31643"
                        z3="0.83395"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.82983"
                        y3="-0.80722"
                        z3="-1.14662"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.51869"
                        y3="-2.84974"
                        z3="0.97591"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.12416"
                        y3="-2.64644"
                        z3="-0.67662"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.78278"
                        y3="-1.84643"
                        z3="2.94904"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.93246"
                        y3="-0.5334"
                        z3="2.65729"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.22046"
                        y3="-0.27805"
                        z3="2.35068"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.45602"
                        y3="1.04441"
                        z3="-0.55259"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.59698"
                        y3="-2.47357"
                        z3="-0.00289"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.62226"
                        y3="-2.09763"
                        z3="-1.37912"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.86033"
                        y3="0.96172"
                        z3="1.14919"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.08925"
                        y3="1.83371"
                        z3="-0.56024"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.66488"
                        y3="0.35124"
                        z3="0.28893"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.70716"
                        y3="0.42833"
                        z3="-1.5260"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.72229"
                        y3="-0.77481"
                        z3="-1.50804"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.95874"
                        y3="2.29046"
                        z3="0.98192"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 16 Cl 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.61839999999984</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/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,18,19,15,16,8,12,6,20,14,9,11,7,13,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1/rA:36ClOO1O1NCCCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s6;s3s7;s9s11;s2s4s7;s5;s14;s14;s2;s15;s16;s1s18s19;s6;s7;s8;s8;s10;s10;s10;s12;s5;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27446.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=000197322.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">000197322</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 10 11 12 14 14 15 15 16 16 17 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">20 13 17 11 13 9 14 29 7 8 10 21 11 13 22 9 23 24 12 25 26 27 12 28 15 16 18 30 19 31 32 33 34 20 35 20 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7224 1.38 1.4527 1.2103 1.2061 1.4011 1.4333 1.0198 1.5471 1.5477 1.5264 1.1196 1.5431 1.5102 1.128 1.5115 1.1095 1.1111 1.3566 1.0937 1.1047 1.097 1.4583 1.0911 1.4104 1.4071 1.3945 1.0885 1.3949 1.0924 1.0952 1.0948 1.0944 1.398 1.0912 1.3977 1.0919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">13 9 9 14 7 7 7 8 8 10 6 6 6 11 11 13 6 6 6 9 9 23 5 5 8 6 6 6 25 25 26 3 3 7 9 9 11 2 2 4 5 5 15 14 14 18 14 14 19 2 2 2 32 32 33 15 15 20 16 16 20 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">17 14 29 29 8 10 21 10 21 21 11 13 22 13 22 22 9 23 24 23 24 24 8 12 12 25 26 27 26 27 27 7 12 12 11 28 28 4 7 7 15 16 16 18 30 30 19 31 31 32 33 34 33 34 34 20 35 35 20 36 36 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">116.857 125.8789 118.2769 115.6493 108.4284 112.6357 108.0398 110.8971 108.0301 108.6703 111.3428 111.4567 108.7275 111.9286 105.2962 107.7885 111.537 108.6181 109.6939 111.8422 109.1389 105.8424 113.6528 124.4037 121.9266 111.9822 111.2401 112.3168 107.194 107.8183 105.9563 120.9678 123.7822 115.1897 123.5211 122.7418 113.737 121.8682 107.2343 130.8279 117.9046 121.4423 120.5758 119.6359 120.7333 119.6279 119.6167 120.5434 119.8386 108.467 110.3445 102.8093 110.8185 111.8604 112.2068 119.1336 120.4321 120.4336 119.2141 120.2979 120.4876 119.0434 119.1371 121.8194</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">17 17 13 13 13 14 14 29 29 9 9 29 29 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 6 6 13 13 22 22 6 6 11 11 22 22 6 6 23 23 24 24 5 5 8 8 3 3 7 7 5 5 16 16 5 5 15 15 14 14 30 30 14 14 31 31 15 15 35 35 16 16 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">13 13 17 17 17 9 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">4 7 32 33 34 8 12 8 12 15 16 15 16 11 13 22 11 13 22 11 13 22 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 3 12 3 12 3 12 2 4 2 4 2 4 5 12 5 12 5 12 11 28 11 28 9 28 9 28 18 30 18 30 19 31 19 31 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">6.6881 -176.0389 73.639 -47.9257 -167.773 -173.4529 8.0182 11.858 -166.6709 -142.3986 40.7813 32.4134 -144.4067 -58.7197 175.521 56.8453 64.3934 -61.366 179.9584 -175.5683 58.6724 -60.0032 52.1932 175.9053 -68.8461 -71.9634 51.7487 166.9973 169.0481 -67.2398 48.0088 173.9156 53.9875 -64.591 -64.3605 175.7114 57.133 54.2417 -65.6864 175.7351 -145.1091 37.6126 -19.6117 163.1099 97.2301 -80.0482 -129.7393 47.1996 104.8259 -78.2351 -10.5038 166.4352 155.4745 -25.9556 33.607 -147.8231 -83.1632 95.4066 -177.9235 2.1878 3.6642 -176.2245 173.2985 -6.8038 -9.5094 170.3884 -177.2795 3.3504 -0.4306 -179.8007 177.5423 -2.0505 0.8064 -178.7864 -0.1174 -179.8189 179.2596 -0.4418 -0.6248 179.6154 178.9709 -0.7889 -179.8217 0.2963 -0.1203 179.9978 -179.8034 0.0785 -0.0441 179.8378</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 61892 LenC2= 10281 LenP2D= 32898.</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= 240 RedAO= T EigKep= 6.62D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 201</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="102">0.00132 0.00260 0.00539 0.00618 0.00760 0.00987 0.01361 0.01469 0.01601 0.01717 0.01846 0.01958 0.02016 0.02044 0.02067 0.02116 0.02121 0.02129 0.02139 0.02142 0.02440 0.02857 0.03680 0.03952 0.04194 0.04451 0.04804 0.05009 0.05513 0.05551 0.05677 0.06119 0.07122 0.09336 0.09563 0.10192 0.10581 0.12010 0.15210 0.15913 0.15935 0.15973 0.15988 0.15998 0.15999 0.16004 0.16021 0.16036 0.16068 0.16279 0.16321 0.19631 0.19967 0.21446 0.21985 0.22996 0.23468 0.23717 0.24585 0.24799 0.24944 0.25001 0.26117 0.26654 0.27050 0.27614 0.29041 0.29583 0.30003 0.30848 0.30958 0.31833 0.32523 0.32656 0.33018 0.33789 0.34125 0.34224 0.34261 0.34315 0.34470 0.34547 0.34638 0.34700 0.34880 0.35066 0.36418 0.37181 0.39446 0.41015 0.41636 0.42538 0.44383 0.44785 0.45452 0.45946 0.47727 0.48478 0.49749 0.52584 0.87790 1.00710</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.65379237D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00170318 0.00000212 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000106 0.00000033 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">3.44202 2.63837 2.80223 2.40100 2.36481 2.63397 2.69170 1.93288 2.94515 2.93343 2.92290 2.09466 2.94280 2.87721 2.09730 2.88314 2.09442 2.09847 2.61628 2.09032 2.08080 2.08752 2.75964 2.06439 2.68648 2.68443 2.66273 2.07222 2.66586 2.06379 2.08342 2.08467 2.07651 2.66185 2.06646 2.66036 2.06672 2.01653 2.27751 2.00580 1.99839 1.86544 2.00110 1.88023 1.94959 1.87658 1.88618 1.94348 2.00835 1.88406 1.92764 1.83557 1.85366 1.96200 1.90514 1.90973 1.91551 1.89948 1.86969 1.98127 2.19164 2.10992 1.91952 1.92838 1.94921 1.89876 1.88654 1.88001 2.11547 2.13293 2.03393 2.13895 2.13632 2.00755 2.14246 1.91213 2.22858 2.05516 2.14778 2.07872 2.10976 2.09215 2.08118 2.09827 2.10636 2.07783 1.91513 1.92712 1.82899 1.90844 1.94034 1.94274 2.07541 2.10379 2.10392 2.08628 2.09559 2.10122 2.08140 2.08405 2.11774 0.10113 -3.03533 1.05079 -1.05403 3.13549 -3.07351 0.09669 0.13066 -2.98233 -2.62133 0.58031 0.45790 -2.62365 -1.03013 3.04255 0.97631 1.14050 -1.07000 -3.13624 -3.04244 1.03025 -1.03600 0.95664 3.08635 -1.15592 -1.24519 0.88452 2.92543 2.97140 -1.18208 0.85884 3.10957 1.01316 -1.07909 -1.04823 3.13854 1.04630 1.01263 -1.08379 3.10715 -2.56690 0.61807 -0.31289 2.87208 1.68003 -1.41817 -2.42769 0.71935 1.63693 -1.49921 -0.34451 2.80254 2.69547 -0.47323 0.57166 -2.59705 -1.46929 1.64519 3.12379 0.01279 0.01275 -3.09824 3.09669 -0.07342 -0.08876 3.02432 -3.09166 0.06408 -0.00766 -3.13510 3.09876 -0.00151 0.01798 -3.08229 -0.00883 -3.13808 3.11870 -0.01055 -0.01169 -3.13842 3.08925 -0.03748 -3.13031 0.01544 -0.00106 -3.13850 3.14050 -0.00525 -0.01600 3.12143</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00004 -0.00009 0.00002 -0.00001 -0.00008 -0.00002 0.00006 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00020 -0.00004 0.00006 0.00004 -0.00009 -0.00001 0.00012 -0.00002 0.00014 -0.00003 0.00002 -0.00003 -0.00016 -0.00007 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00013 -0.00001 -0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00007 -0.00002 -0.00001 -0.00002 0.00008 -0.00016 0.00008 0.00007 0.00006 0.00008 -0.00006 -0.00007 0.00002 -0.00004 0.00003 -0.00006 -0.00016 0.00009 0.00007 0.00004 0.00008 -0.00004 0.00008 0.00004 -0.00008 -0.00009 -0.00005 -0.00001 0.00006 0.00001 0.00004 -0.00006 -0.00004 0.00004 0.00002 -0.00020 0.00003 0.00013 -0.00005 -0.00003 0.00007 -0.00006 0.00002 0.00003 0.00003 -0.00013 0.00010 -0.00004 0.00001 0.00003 -0.00002 -0.00006 0.00008 -0.00003 -0.00002 -0.00001 0.00002 0.00004 0.00000 -0.00012 0.00003 0.00009 -0.00013 0.00009 0.00004 -0.00009 -0.00012 0.00021 0.00040 -0.00022 -0.00065 -0.00064 -0.00062 -0.00077 -0.00075 -0.00056 -0.00054 0.00173 0.00169 0.00152 0.00148 0.00024 0.00014 0.00024 0.00025 0.00015 0.00025 0.00021 0.00011 0.00022 -0.00034 -0.00026 -0.00035 -0.00044 -0.00036 -0.00045 -0.00037 -0.00029 -0.00038 -0.00085 -0.00083 -0.00083 -0.00077 -0.00074 -0.00075 -0.00080 -0.00078 -0.00078 -0.00101 -0.00014 -0.00100 -0.00013 -0.00088 0.00000 0.00155 0.00090 0.00149 0.00083 0.00134 0.00069 0.00040 0.00038 0.00036 0.00034 0.00049 0.00047 -0.00036 -0.00004 -0.00034 -0.00002 0.00108 0.00078 0.00019 -0.00011 -0.00004 0.00000 -0.00001 0.00003 0.00009 0.00018 0.00005 0.00014 -0.00004 0.00002 -0.00008 -0.00002 -0.00005 -0.00005 -0.00014 -0.00014 0.00007 0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00010 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00018 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00006 0.00002 -0.00003 -0.00004 0.00002 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00025 0.00012 0.00012 0.00000 0.00005 -0.00003 -0.00003 -0.00002 0.00002 0.00013 -0.00001 0.00001 -0.00013 0.00008 -0.00007 0.00002 0.00002 0.00005 -0.00001 -0.00005 -0.00003 0.00005 -0.00001 -0.00003 0.00000 0.00008 0.00005 -0.00005 0.00001 -0.00009 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00005 0.00012 -0.00004 -0.00008 0.00012 -0.00019 0.00007 -0.00006 0.00000 0.00006 -0.00001 -0.00007 0.00008 0.00005 -0.00007 0.00000 0.00005 0.00001 -0.00003 0.00003 0.00001 -0.00005 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00006 -0.00006 -0.00121 -0.00125 -0.00118 -0.00029 -0.00057 -0.00021 -0.00049 0.00107 0.00118 0.00099 0.00110 0.00024 0.00032 0.00041 0.00024 0.00032 0.00041 0.00028 0.00036 0.00045 0.00006 0.00008 0.00008 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 0.00043 0.00044 0.00047 0.00045 0.00046 0.00049 0.00042 0.00043 0.00046 -0.00013 -0.00051 -0.00015 -0.00053 -0.00025 -0.00064 0.00125 0.00125 0.00120 0.00120 0.00121 0.00121 -0.00038 -0.00012 -0.00042 -0.00015 -0.00034 -0.00008 0.00011 0.00005 -0.00019 -0.00025 0.00012 0.00018 0.00051 0.00057 0.00009 0.00009 -0.00003 -0.00002 -0.00004 -0.00015 0.00007 -0.00004 -0.00001 -0.00005 -0.00001 -0.00006 -0.00007 -0.00003 0.00003 0.00008 -0.00002 0.00000 0.00002 0.00005 0.00006 0.00004 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">0.00022 -0.00007 0.00005 0.00003 -0.00011 -0.00003 0.00022 -0.00002 0.00015 -0.00004 0.00003 -0.00002 -0.00015 0.00011 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00008 0.00001 -0.00008 -0.00006 0.00009 -0.00002 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00006 -0.00041 0.00020 0.00019 0.00006 0.00013 -0.00009 -0.00009 0.00000 -0.00002 0.00016 -0.00008 -0.00015 -0.00004 0.00015 -0.00003 0.00010 -0.00001 0.00013 0.00003 -0.00013 -0.00012 0.00000 -0.00002 0.00003 0.00001 0.00012 -0.00002 -0.00009 0.00005 -0.00008 -0.00017 0.00002 0.00014 -0.00003 0.00000 0.00002 0.00006 -0.00001 -0.00005 0.00015 -0.00032 0.00017 -0.00010 0.00001 0.00009 -0.00003 -0.00013 0.00016 0.00002 -0.00009 0.00000 0.00007 0.00004 -0.00004 -0.00009 0.00004 0.00004 -0.00015 0.00013 0.00001 -0.00008 -0.00011 0.00019 0.00034 -0.00028 -0.00186 -0.00189 -0.00180 -0.00106 -0.00132 -0.00078 -0.00103 0.00280 0.00287 0.00251 0.00259 0.00047 0.00046 0.00065 0.00049 0.00047 0.00066 0.00049 0.00047 0.00066 -0.00028 -0.00018 -0.00027 -0.00043 -0.00033 -0.00042 -0.00035 -0.00026 -0.00034 -0.00042 -0.00039 -0.00036 -0.00032 -0.00028 -0.00026 -0.00038 -0.00035 -0.00032 -0.00114 -0.00065 -0.00115 -0.00066 -0.00113 -0.00064 0.00281 0.00215 0.00269 0.00203 0.00255 0.00189 0.00001 0.00026 -0.00006 0.00019 0.00015 0.00039 -0.00025 0.00001 -0.00053 -0.00027 0.00120 0.00096 0.00070 0.00046 0.00005 0.00010 -0.00004 0.00001 0.00005 0.00003 0.00012 0.00010 -0.00005 -0.00004 -0.00009 -0.00008 -0.00012 -0.00008 -0.00011 -0.00007 0.00005 0.00005 0.00003 0.00004 0.00004 0.00004 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">3.44224 2.63830 2.80228 2.40103 2.36470 2.63394 2.69192 1.93285 2.94530 2.93339 2.92293 2.09464 2.94266 2.87732 2.09728 2.88311 2.09445 2.09849 2.61629 2.09034 2.08081 2.08751 2.75957 2.06440 2.68640 2.68436 2.66282 2.07220 2.66589 2.06383 2.08341 2.08467 2.07651 2.66181 2.06644 2.66036 2.06671 2.01660 2.27711 2.00600 1.99858 1.86550 2.00123 1.88014 1.94949 1.87658 1.88617 1.94363 2.00827 1.88391 1.92760 1.83572 1.85363 1.96210 1.90513 1.90985 1.91554 1.89935 1.86956 1.98128 2.19161 2.10995 1.91952 1.92850 1.94919 1.89867 1.88659 1.87993 2.11529 2.13295 2.03407 2.13892 2.13632 2.00757 2.14252 1.91211 2.22854 2.05531 2.14746 2.07889 2.10966 2.09216 2.08128 2.09824 2.10623 2.07799 1.91515 1.92703 1.82898 1.90851 1.94039 1.94270 2.07533 2.10383 2.10396 2.08614 2.09572 2.10123 2.08132 2.08393 2.11793 0.10147 -3.03562 1.04893 -1.05592 3.13369 -3.07457 0.09536 0.12989 -2.98336 -2.61853 0.58318 0.46041 -2.62107 -1.02966 3.04301 0.97696 1.14099 -1.06952 -3.13558 -3.04195 1.03072 -1.03534 0.95636 3.08617 -1.15619 -1.24562 0.88418 2.92502 2.97105 -1.18234 0.85849 3.10915 1.01277 -1.07945 -1.04855 3.13826 1.04604 1.01224 -1.08414 3.10683 -2.56804 0.61743 -0.31404 2.87142 1.67890 -1.41881 -2.42489 0.72150 1.63962 -1.49718 -0.34195 2.80443 2.69548 -0.47297 0.57160 -2.59686 -1.46914 1.64559 3.12354 0.01280 0.01223 -3.09850 3.09789 -0.07246 -0.08806 3.02478 -3.09161 0.06418 -0.00770 -3.13509 3.09881 -0.00148 0.01811 -3.08219 -0.00888 -3.13812 3.11860 -0.01063 -0.01181 -3.13850 3.08915 -0.03754 -3.13026 0.01549 -0.00103 -3.13846 3.14054 -0.00522 -0.01600 3.12143</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">0.000092 0.000016 0.007766 0.001703</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">-2.114085e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 10 11 12 14 14 15 15 16 16 17 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">20 13 17 11 13 9 14 29 7 8 10 21 11 13 22 9 23 24 12 25 26 27 12 28 15 16 18 30 19 31 32 33 34 20 35 20 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.8214 1.3962 1.4829 1.2706 1.2514 1.3938 1.4244 1.0228 1.5585 1.5523 1.5467 1.1084 1.5573 1.5226 1.1098 1.5257 1.1083 1.1105 1.3845 1.1062 1.1011 1.1047 1.4603 1.0924 1.4216 1.4205 1.4091 1.0966 1.4107 1.0921 1.1025 1.1032 1.0988 1.4086 1.0935 1.4078 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">13 9 9 14 7 7 7 8 8 10 6 6 6 11 11 13 6 6 6 9 9 23 5 5 8 6 6 6 25 25 26 3 3 7 9 9 11 2 2 4 5 5 15 14 14 18 14 14 19 2 2 2 32 32 33 15 15 20 16 16 20 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">17 14 29 29 8 10 21 10 21 21 11 13 22 13 22 22 9 23 24 23 24 24 8 12 12 25 26 27 26 27 27 7 12 12 11 28 28 4 7 7 15 16 16 18 30 30 19 31 31 32 33 34 33 34 34 20 35 35 20 36 36 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">115.5388 130.4919 114.9236 114.4994 106.8819 114.6548 107.7293 111.7031 107.52 108.0703 111.3531 115.0699 107.9487 110.4456 105.1703 106.2067 112.4143 109.1567 109.4192 109.7509 108.8323 107.1253 113.5186 125.5715 120.8896 109.9802 110.4883 111.6813 108.7912 108.0907 107.7164 121.2074 122.208 116.5359 122.5527 122.4022 115.024 122.754 109.5568 127.6884 117.752 123.0585 119.1018 120.8804 119.8716 119.2431 120.222 120.6856 119.0509 109.7289 110.4159 104.7933 109.3458 111.1735 111.3105 118.9125 120.5381 120.5456 119.5353 120.0684 120.3908 119.2552 119.4071 121.3373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">17 17 13 13 13 14 14 29 29 9 9 29 29 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 6 6 13 13 22 22 6 6 11 11 22 22 6 6 23 23 24 24 5 5 8 8 3 3 7 7 5 5 16 16 5 5 15 15 14 14 30 30 14 14 31 31 15 15 35 35 16 16 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">13 13 17 17 17 9 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 7 32 33 34 8 12 8 12 15 16 15 16 11 13 22 11 13 22 11 13 22 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 3 12 3 12 3 12 2 4 2 4 2 4 5 12 5 12 5 12 11 28 11 28 9 28 9 28 18 30 18 30 19 31 19 31 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">5.7941 -173.9119 60.2059 -60.3912 179.6503 -176.0991 5.5397 7.4864 -170.8748 -150.191 33.2491 26.2357 -150.3242 -59.0221 174.3255 55.9383 65.346 -61.3063 -179.6935 -174.3188 59.0289 -59.3584 54.8117 176.8349 -66.2292 -71.3442 50.679 167.6149 170.2486 -67.7282 49.2077 178.1654 58.0498 -61.8272 -60.0591 179.8253 59.9483 58.0192 -62.0964 178.0266 -147.0728 35.4131 -17.9275 164.5583 96.2588 -81.2554 -139.0965 41.216 93.7893 -85.8982 -19.7387 160.5738 154.439 -27.1142 32.7535 -148.7997 -84.1842 94.2626 178.9797 0.7331 0.7308 -177.5159 177.4272 -4.2065 -5.0856 173.2807 -177.1393 3.6716 -0.4389 -179.6281 177.5461 -0.0863 1.0305 -176.602 -0.5061 -179.7987 178.6881 -0.6045 -0.6697 -179.8182 177.0013 -2.1472 -179.3534 0.8848 -0.0608 -179.8227 179.9375 -0.301 -0.9168</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.401578"
                                 y3="1.742384"
                                 z3="-0.372896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.865795"
                                 y3="0.168691"
                                 z3="-0.781015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.967897"
                                 y3="1.889553"
                                 z3="-0.373227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.436585"
                                 y3="0.514994"
                                 z3="1.41271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.432271"
                                 y3="-1.467225"
                                 z3="-0.009219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.220896"
                                 y3="-1.505965"
                                 z3="0.835218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.705389"
                                 y3="-0.380821"
                                 z3="-0.10972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.908562"
                                 y3="-2.094115"
                                 z3="0.263102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.107432"
                                 y3="-1.011553"
                                 z3="-0.020333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.021411"
                                 y3="-1.023292"
                                 z3="2.269527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.643604"
                                 y3="0.72991"
                                 z3="-0.251059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.261404"
                                 y3="0.266282"
                                 z3="-0.287468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.042491"
                                 y3="0.169339"
                                 z3="0.326439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.603463"
                                 y3="-0.647488"
                                 z3="-0.113259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.693748"
                                 y3="-1.145388"
                                 z3="-0.856706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.698068"
                                 y3="0.585929"
                                 z3="0.55739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.189228"
                                 y3="0.744483"
                                 z3="-0.615277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.871854"
                                 y3="-0.403366"
                                 z3="-0.934099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.875461"
                                 y3="1.328991"
                                 z3="0.471125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.946916"
                                 y3="0.825617"
                                 z3="-0.271919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.993383"
                                 y3="-2.316433"
                                 z3="0.833951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.829832"
                                 y3="-0.807223"
                                 z3="-1.146615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.518691"
                                 y3="-2.849736"
                                 z3="0.975913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.124161"
                                 y3="-2.646436"
                                 z3="-0.67662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.782776"
                                 y3="-1.846427"
                                 z3="2.949036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.93246"
                                 y3="-0.533401"
                                 z3="2.657293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.220455"
                                 y3="-0.278052"
                                 z3="2.350676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.456018"
                                 y3="1.044412"
                                 z3="-0.552593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.596975"
                                 y3="-2.473574"
                                 z3="-0.002894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.622264"
                                 y3="-2.097635"
                                 z3="-1.379121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.860331"
                                 y3="0.961718"
                                 z3="1.149186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.089248"
                                 y3="1.833707"
                                 z3="-0.560237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.664877"
                                 y3="0.351238"
                                 z3="0.288933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.707165"
                                 y3="0.428333"
                                 z3="-1.5260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.722291"
                                 y3="-0.77481"
                                 z3="-1.508042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.958739"
                                 y3="2.290458"
                                 z3="0.98192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.61839999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,18,19,15,16,8,12,6,20,14,9,11,7,13,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1/rA:36ClOO1O1NCCCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s6;s3s7;s9s11;s2s4s7;s5;s14;s14;s2;s15;s16;s1s18s19;s6;s7;s8;s8;s10;s10;s10;s12;s5;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 11.384057 0.000000 8.370769 3.394918 0.000000 11.052631 2.261985 3.342664 0.000000 5.926876 6.552673 4.791827 6.355670 0.000000 9.292920 3.523091 3.613017 3.054022 3.749694 0.000000 9.354898 2.328080 2.401651 2.473321 4.279089 1.547123 0.000000 8.280179 4.676555 4.170937 4.536077 2.438575 1.547727 2.510570 0.000000 6.879298 5.167649 3.584402 5.003204 1.401056 2.529332 2.884055 1.511463 0.000000 9.250844 4.337874 3.933405 2.988900 4.161452 1.526437 2.557618 2.531963 3.126591 0.000000 8.109556 3.313357 1.210315 3.258076 3.787730 2.551941 1.543077 2.963067 2.480334 3.093511 0.000000 6.825064 4.631795 2.356795 4.514931 2.439468 2.870695 2.534443 2.508668 1.356563 3.361376 1.458339 0.000000 10.584995 1.379958 2.784351 1.206139 5.723987 2.526600 1.510216 3.866361 4.328581 3.046756 2.530297 3.831827 0.000000 4.494950 7.543332 5.234644 7.296727 1.433347 4.991095 5.315546 3.816896 2.524153 5.216163 4.466967 3.012107 6.710383 0.000000 3.988188 8.660156 6.441960 8.602873 2.436410 6.162438 6.487797 4.830664 3.684982 6.515465 5.689541 4.237932 7.935851 1.410439 0.000000 3.989838 7.692687 4.933225 7.186089 2.477646 5.352515 5.529646 4.503001 3.097920 5.272048 4.418646 3.094258 6.757368 1.407138 2.447142 0.000000 12.632615 1.452749 4.380572 2.690196 7.959033 4.787077 3.695813 6.059259 6.563958 5.368223 4.560215 5.956109 2.413731 8.916334 10.064945 8.965730 0.000000 2.694299 9.755639 7.235624 9.643544 3.717248 7.392788 7.621989 6.140450 4.889231 7.626574 6.648462 5.216982 9.021225 2.424659 1.394460 2.815775 11.125050 0.000000 2.695280 8.906386 5.930598 8.404718 3.744160 6.733135 6.824106 5.886239 4.462927 6.598529 5.598261 4.338026 8.003730 2.421973 2.814020 1.394933 10.140014 2.443054 0.000000 1.722411 9.847844 6.996918 9.538582 4.204624 7.618370 7.748521 6.564884 5.182576 7.644278 6.591248 5.238291 9.033171 2.772541 2.407751 2.408842 11.141731 1.398040 1.397682 0.000000 10.305133 3.505693 4.494354 3.230290 4.584594 1.119641 2.172567 2.172964 3.470960 2.162827 3.504191 3.923227 2.745407 5.916694 6.996241 6.394748 4.656489 8.285396 7.784714 8.610678 0.000000 9.608229 2.287185 2.934904 3.298493 4.460358 2.187854 1.128032 2.708260 3.152425 3.517138 2.138208 2.913309 2.143386 5.532995 6.538769 5.949973 3.738402 7.715195 7.220903 7.994315 2.495417 0.000000 8.414094 5.576290 5.136267 5.182865 2.586131 2.173250 3.472145 1.109532 2.182534 2.695831 3.947753 3.372224 4.685488 3.972913 4.899789 4.725092 6.899658 6.220197 6.084829 6.703593 2.535481 3.744110 0.000000 8.717267 4.683552 4.623758 5.033100 2.893321 2.188414 2.820402 1.111134 2.149506 3.481298 3.442475 3.062632 4.177483 4.267124 5.049537 5.155618 6.095654 6.407016 6.489804 7.005491 2.425844 2.552041 1.771663 0.000000 9.534068 5.242040 5.002924 3.870311 4.385384 2.185427 3.514997 2.835461 3.617603 1.093723 4.110656 4.153682 4.005951 5.482171 6.705777 5.631544 6.231690 7.838703 6.945428 7.924842 2.481947 4.353232 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8835875 0.1096059 0.1042075</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="240">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="240">0.74381 1.22405 0.97429 1.01001 1.08709 0.92440 1.78880 1.79756 1.80270 0.22794 0.22740 0.22736 0.75178 0.86129 0.92253 0.64336 0.83090 0.95815 1.13237 0.85929 0.95277 0.87474 1.03027 1.22544 1.18009 0.19663 0.44551 0.36131 1.13243 0.85923 0.97261 0.83840 1.32419 1.10463 0.98232 0.42057 0.20621 0.34430 1.13244 0.85922 0.97411 0.82870 1.25849 1.04095 1.11663 0.39599 0.35449 0.24285 1.15909 0.83115 0.81376 0.77725 0.95669 0.97546 1.19184 0.12622 0.19127 0.50067 1.17433 0.81414 0.72115 0.59035 0.86807 0.87545 0.86814 0.08406 0.12903 -0.02060 1.17424 0.81392 0.72154 0.65284 0.86535 0.89104 0.90751 0.07010 0.05611 0.15048 1.17424 0.81411 0.72057 0.68508 0.88212 0.88453 0.91998 0.12337 0.17487 0.23422 1.17446 0.81401 0.77041 0.29435 0.82596 0.94898 0.76986 -0.13084 -0.10856 0.15580 1.17417 0.81430 0.72003 0.71114 0.94695 0.92501 0.86543 0.25599 0.19868 0.14098 1.17452 0.81377 0.78946 0.31539 0.92692 0.87440 0.71015 0.03211 0.05138 0.17301 1.17421 0.81403 0.73665 0.56572 0.91234 0.92213 0.85073 0.19119 0.13143 0.26580 1.17456 0.81378 0.80394 0.23707 0.88777 0.75678 0.82566 0.08339 0.14193 0.06685 1.17436 0.81412 0.76387 0.31057 0.84052 0.88612 0.85591 -0.04569 -0.09486 0.01668 1.17433 0.81408 0.75067 0.53803 0.90328 0.90937 0.82513 0.08427 0.23449 0.20017 1.17433 0.81406 0.75342 0.53158 0.92792 0.88830 0.82212 0.14960 0.09501 0.20773 1.17432 0.81431 0.75304 0.66274 0.72779 0.93850 0.98622 0.08549 0.17808 0.18766 1.17436 0.81408 0.75407 0.50103 0.92492 0.87706 0.82743 0.12785 -0.00350 0.18096 1.17436 0.81406 0.75273 0.51951 0.89108 0.91489 0.82351 -0.03763 0.19003 0.16082 1.17436 0.81400 0.75367 0.60909 0.82912 0.88909 0.88554 -0.00686 0.04164 0.18035 0.51253 0.26748 0.49967 0.22137 0.51081 0.25949 0.50961 0.24179 0.51622 0.27787 0.50411 0.20870 0.51339 0.26020 0.51164 0.20021 0.49710 0.19791 0.51710 0.23489 0.51314 0.19827 0.51351 0.24112 0.51240 0.24867 0.51581 0.25506 0.51318 0.22959 0.51230 0.22705</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2334 -5.9724 -0.8215</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1536</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.1644 -118.5565 -127.5123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7790 4.6523 2.9594</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0867 4.5212 -4.4345 -0.7790 4.6523 2.9594</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-250.9330 -47.2279 -24.8713 -15.0142 -39.7696 -62.1906 -16.8499 -8.5677 -2.9916 24.4115</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10424.5947 -1141.3137 -657.9966 -642.5390 429.7250 -344.9884 92.8189 316.7979 76.4340 -1982.6506 -1973.1347 -296.3098 50.5318 100.7453 -109.4530</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="6.674776"
                                 y3="1.670015"
                                 z3="-0.466757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.918522"
                                 y3="0.222578"
                                 z3="-0.85939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.180316"
                                 y3="1.898952"
                                 z3="-0.367049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.605634"
                                 y3="0.296447"
                                 z3="1.44332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.429468"
                                 y3="-1.336808"
                                 z3="-0.006838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.219512"
                                 y3="-1.585603"
                                 z3="0.87295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.779538"
                                 y3="-0.476111"
                                 z3="-0.067446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.88527"
                                 y3="-2.074781"
                                 z3="0.248331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.09567"
                                 y3="-0.932247"
                                 z3="0.003156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.035997"
                                 y3="-1.150828"
                                 z3="2.345929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.774812"
                                 y3="0.704841"
                                 z3="-0.212199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.356315"
                                 y3="0.357796"
                                 z3="-0.216558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.16232"
                                 y3="0.044108"
                                 z3="0.300603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.626449"
                                 y3="-0.574121"
                                 z3="-0.12691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.749777"
                                 y3="-1.196761"
                                 z3="-0.736391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.763506"
                                 y3="0.740075"
                                 z3="0.394653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.243679"
                                 y3="0.859643"
                                 z3="-0.666964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.98414"
                                 y3="-0.524415"
                                 z3="-0.835076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.993739"
                                 y3="1.422023"
                                 z3="0.287041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.088485"
                                 y3="0.785647"
                                 z3="-0.328152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.929693"
                                 y3="-2.436391"
                                 z3="0.851516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.871399"
                                 y3="-0.905858"
                                 z3="-1.086581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.4240"
                                 y3="-2.827049"
                                 z3="0.918926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.093705"
                                 y3="-2.581735"
                                 z3="-0.717424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.66796"
                                 y3="-2.002432"
                                 z3="2.948332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.992545"
                                 y3="-0.805117"
                                 z3="2.767763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.308914"
                                 y3="-0.324515"
                                 z3="2.439989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.321493"
                                 y3="1.186511"
                                 z3="-0.433824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.573208"
                                 y3="-2.348847"
                                 z3="0.029331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.656446"
                                 y3="-2.208595"
                                 z3="-1.148649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.934096"
                                 y3="1.221718"
                                 z3="0.91696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.114075"
                                 y3="1.863565"
                                 z3="-0.23011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.871158"
                                 y3="0.247787"
                                 z3="0.003009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.675827"
                                 y3="0.918449"
                                 z3="-1.675546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.843706"
                                 y3="-1.00745"
                                 z3="-1.307958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.097328"
                                 y3="2.432608"
                                 z3="0.692113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.61839999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,18,19,15,16,8,12,6,20,14,9,11,7,13,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1/rA:36ClOO1O1NCCCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s6;s3s7;s9s11;s2s4s7;s5;s14;s14;s2;s15;s16;s1s18s19;s6;s7;s8;s8;s10;s10;s10;s12;s5;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 11.689901 0.000000 8.858612 3.248138 0.000000 11.523139 2.325044 3.424562 0.000000 6.063478 6.592079 4.861115 6.418172 0.000000 9.565679 3.681736 3.698819 3.092089 3.761778 0.000000 9.703059 2.385497 2.467743 2.492767 4.296534 1.558508 0.000000 8.466943 4.772005 4.224499 4.570758 2.442892 1.552303 2.498742 0.000000 7.090643 5.217253 3.651418 5.068138 1.393839 2.558023 2.912021 1.525692 0.000000 9.578409 4.524297 4.084390 3.084209 4.192797 1.546730 2.613901 2.564718 3.174959 0.000000 8.508343 3.245666 1.270557 3.304706 3.804986 2.573216 1.557265 2.954602 2.495023 3.171079 0.000000 7.156868 4.609257 2.392653 4.562419 2.470767 2.904364 2.567030 2.532458 1.384477 3.415203 1.460340 0.000000 10.985220 1.396165 2.795451 1.251401 5.767975 2.599624 1.522555 3.902753 4.378609 3.183156 2.529768 3.853768 0.000000 4.641184 7.622194 5.410985 7.451613 1.424385 5.050361 5.407202 3.837311 2.559300 5.309042 4.584116 3.126242 6.830253 0.000000 4.104476 8.784593 6.699692 8.763202 2.436329 6.194642 6.602937 4.819155 3.737566 6.555760 5.866171 4.421185 8.075667 1.421624 0.000000 4.111550 7.800897 5.134644 7.456590 2.500860 5.519784 5.693679 4.610682 3.172898 5.515272 4.578848 3.202031 6.961342 1.420537 2.450169 0.000000 12.945395 1.482875 4.204881 2.730143 8.008579 4.954239 3.760842 6.177471 6.621727 5.551946 4.494613 5.925855 2.435844 9.001472 10.203077 9.070320 0.000000 2.794536 9.930826 7.577678 9.890838 3.739205 7.479042 7.801685 6.166634 4.976555 7.732627 6.898006 5.448057 9.234215 2.462251 1.409056 2.835910 11.314053 0.000000 2.796009 9.065394 6.226898 8.749464 3.777963 6.927741 7.043143 6.002821 4.562688 6.871412 5.834362 4.506569 8.271646 2.454675 2.822227 1.410711 10.297141 2.455334 0.000000 1.821438 10.036904 7.353668 9.866782 4.242224 7.776393 7.972815 6.648317 5.290475 7.852318 6.864752 5.462725 9.301753 2.819768 2.426673 2.435170 11.337469 1.408589 1.407802 0.000000 10.528354 3.735339 4.565268 3.259971 4.576914 1.108448 2.170193 2.162004 3.483531 2.164401 3.511777 3.945952 2.824137 5.941051 6.976637 6.535379 4.914481 8.314386 7.946063 8.721487 0.000000 9.907006 2.348552 2.976959 3.294466 4.455224 2.174114 1.109845 2.663284 3.160969 3.541191 2.135743 2.946084 2.119715 5.590828 6.636809 6.054363 3.829535 7.868815 7.378075 8.172892 2.470253 0.000000 8.516826 5.715187 5.203217 5.245692 2.552097 2.183384 3.471081 1.108321 2.167710 2.728477 3.946946 3.381885 4.754041 3.933789 4.776854 4.812425 7.069329 6.134055 6.162006 6.707777 2.536860 3.701729 0.000000 8.859430 4.744845 4.623857 5.028558 2.901926 2.188380 2.774555 1.110464 2.157466 3.509920 3.394222 3.071718 4.165073 4.268345 5.037641 5.210491 6.194180 6.417679 6.551421 7.050551 2.419411 2.470838 1.785028 0.000000 9.734009 5.478647 5.145392 4.022417 4.332452 2.187502 3.558115 2.812088 3.595795 1.106151 4.162896 4.160242 4.173803 5.471666 6.601376 5.803492 6.496079 7.794174 7.131914 8.009886 2.485342 4.351007 2.519110 3.755412 0.000000 10.490257 4.233413 4.218857 2.360010 5.247410 2.190218 2.862172 3.521391 4.146840 1.101111 3.555702 4.148282 2.859446 6.324997 7.608640 6.414936 5.013845 8.757098 7.740950 8.798765 2.517341 3.857563 3.755507 4.348390 1.794630 0.000000 8.727349 4.920822 3.685459 3.499615 3.809257 2.207973 2.910833 2.836595 2.877559 1.104668 2.882834 2.903486 3.585356 4.705141 6.036602 4.679889 5.950403 7.097080 5.983620 7.058454 3.100031 3.900771 3.059311 3.887237 1.789618 1.781300 0.000000 6.371739 5.344907 2.602130 5.347192 2.788739 3.981078 3.537646 3.543675 2.175105 4.329889 2.162318 1.092427 4.684981 2.916649 4.186247 2.617080 6.577437 4.982826 3.749734 4.784984 5.034653 3.872810 4.300507 4.035206 5.056309 5.019919 3.633211 0.000000 6.513320 7.038793 5.682417 6.868408 1.022835 3.959666 4.739504 2.483382 2.047085 4.452890 4.537905 3.333082 6.220619 2.069633 2.578970 3.330422 8.478381 3.963611 4.488301 4.723348 4.578184 4.804374 2.238057 2.779263 4.375584 5.543304 4.267999 3.778896 0.000000 4.961744 8.917643 7.179878 9.014184 2.650128 6.245147 6.752214 4.753593 3.954093 6.762755 6.234069 4.853598 8.264872 2.185486 1.096574 3.445835 10.375865 2.167385 3.918719 3.418981 6.886929 6.656857 4.615994 4.784258 6.721388 7.843285 6.409593 4.812445 2.397330 0.000000 4.958799 7.149271 4.362994 6.625802 2.766607 5.013527 5.105882 4.388940 2.975637 4.840720 3.911287 2.697630 6.239628 2.189533 3.446638 1.092111 8.337621 3.927007 2.163111 3.419157 6.086255 5.624371 4.685418 5.128845 5.243703 5.639621 3.902252 2.103889 3.696899 4.358931 0.000000 12.792504 2.125601 3.936300 2.744380 8.197394 5.318000 4.076724 6.563526 6.814096 5.687993 4.491343 5.951413 2.720557 9.074674 10.340092 8.970173 1.102497 11.368325 10.130662 11.254726 5.458921 4.349505 7.463183 6.723265 6.694503 5.084590 5.916645 6.474290 8.769609 10.624937 8.154802 0.000000 13.628490 2.134750 4.986711 2.685045 8.450529 5.075030 4.155761 6.425369 7.066058 5.551953 5.121324 6.519470 2.732737 9.533990 10.744194 9.655180 1.103160 11.909945 10.931857 11.976311 4.843544 4.303043 7.201345 6.473345 6.388403 4.878126 6.099587 7.266791 8.834621 10.871550 8.905973 1.799517 0.000000 13.426266 2.058754 4.783635 3.794722 8.577096 5.711730 4.439803 6.796417 7.217776 6.479367 5.119274 6.509931 3.314718 9.547690 10.679390 9.665328 1.098839 11.778926 10.860248 11.841966 5.628012 4.260123 7.735980 6.658031 7.415560 6.023308 6.876507 7.111696 9.034844 10.807956 8.996880 1.816066 1.818100 0.000000 2.926963 10.841574 8.585885 10.883859 4.613772 8.372939 8.728203 6.988587 5.896151 8.686839 7.885078 6.441686 10.188906 3.454474 2.178776 3.929422 12.247521 1.093523 3.445104 2.178434 9.147554 8.718508 6.895947 7.138261 8.690864 9.733025 8.103917 6.006031 4.671706 2.500446 5.020408 12.344756 12.843755 12.672132 0.000000 2.927074 9.411533 6.388696 8.992722 4.670601 7.488738 7.505256 6.733482 5.273536 7.293408 6.187487 4.996546 8.606974 3.445969 3.915832 2.175369 10.547878 3.444232 1.093662 2.176193 8.550532 7.929204 6.939586 7.353724 7.615685 8.065823 6.315398 4.132484 5.447272 5.012340 2.489254 10.268742 11.205178 11.133704 4.345586 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8814718 0.1039297 0.0986654</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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 61892 LenC2= 10194 LenP2D= 32489.</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= 240 RedAO= T EigKep= 7.20D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 223 223 224 224 224 MxSgAt= 36 MxSgA2= 36.</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">-1320.05682674858</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.98403679815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072789950432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.30539086943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321354071277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.23356061090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071830258526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.43841934817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204858737273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47006579250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031646444323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47093492692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000869134420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47156868697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000633760054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47161834467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049657700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47162674880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008404125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47184386189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217113096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47184389544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47184425102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47184458699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47184462939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47184463317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47184463331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47184463334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47184463333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1320.47184463</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.316066722969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.277489562593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.052547452255e+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=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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=  28920 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">4.85241765e-01 -2.34974222e+00 -3.23222345e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039827580 0.025170621 -0.002899540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003958545 -0.004493099 -0.017697769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019925104 0.083740500 -0.009798771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016188980 0.021358326 0.063435547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000200025 0.011523570 -0.000960354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002767407 -0.011011226 -0.002411997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002458741 -0.011429088 -0.005104540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006750411 -0.006950905 -0.001195050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015467669 -0.027320967 0.003683648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006709894 0.006955402 0.011801465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016395186 -0.075491697 0.007957987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002643627 0.023658555 -0.005135358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016994943 -0.019070692 -0.055886794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011795430 -0.015064079 -0.000976306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002898585 -0.001747043 0.000720045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007166968 0.002583459 0.003727523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004374121 -0.000392433 -0.004639626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006099027 -0.004094155 -0.003532224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001618057 0.006153580 0.003715492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019487643 -0.012739684 0.000920915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004799508 0.004350662 -0.000073396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781580 0.004535436 0.011258564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002388499 0.002679997 -0.000145009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000457508 0.001236649 -0.000750116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002892437 -0.007384496 0.002792787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001038336 -0.001853875 -0.001377057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004977754 0.002562601 -0.001044007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002279928 0.000053979 0.000444881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002656328 -0.001548990 0.000646275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001599215 -0.004086564 -0.002195909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000594937 -0.000723500 0.000791169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003780019 0.005361177 0.001142675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004627291 0.000129044 0.004008628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006704414 0.002351492 -0.001085408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001871989 -0.000036770 -0.000881205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687479 0.001034212 0.000742835</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083740500</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016282906</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">-1320.49092897522</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49100997918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081003967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49105937798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049398799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49104486636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014511619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49106060656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015740199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49106110731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000500747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49106121282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49106122734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49106122800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49106122810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49106122814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1320.49106123</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">1.315023939394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.222558848998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.025655052083e+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=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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=  28920 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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-100.711329 -18.801949 -18.756237 -18.736437 -14.064004 -10.024870 -9.982143 -9.979969 -9.979148 -9.978452 -9.943090 -9.938317 -9.937654 -9.936215 -9.933524 -9.931400 -9.929166 -9.924796 -9.902865 -9.880524 -9.190329 -7.016137 -7.002327 -7.001996 -1.003153 -0.931007 -0.925004 -0.904704 -0.821809 -0.785280 -0.766461 -0.717428 -0.708076 -0.689183 -0.679103 -0.647096 -0.628599 -0.595891 -0.581437 -0.554821 -0.542794 -0.515148 -0.504884 -0.477127 -0.468148 -0.451287 -0.447451 -0.435676 -0.429280 -0.417882 -0.416429 -0.408492 -0.401052 -0.399727 -0.387662 -0.383644 -0.374131 -0.361905 -0.354337 -0.349962 -0.345889 -0.342206 -0.338575 -0.327617 -0.322375 -0.312533 -0.299265 -0.298538 -0.295095 -0.287097 -0.277105 -0.255955 -0.251631 -0.239432 -0.221456 -0.196436 -0.190650 -0.085538 -0.067292 -0.046674 -0.043277 -0.023075 0.015912 0.028810 0.051363 0.073966 0.074873 0.081768 0.097606 0.105015 0.115315 0.121348 0.123683 0.124707 0.128822 0.137666 0.141116 0.144430 0.153060 0.162557 0.165720 0.168778 0.179049 0.182714 0.189138 0.192455 0.198159 0.204230 0.207937 0.214144 0.219447 0.226099 0.238638 0.247607 0.251911 0.254589 0.267315 0.269124 0.280488 0.281606 0.285666 0.295247 0.307021 0.310442 0.318488 0.321853 0.323273 0.328089 0.337139 0.345268 0.355630 0.359489 0.371237 0.371315 0.376404 0.384017 0.387306 0.391749 0.396534 0.405467 0.411585 0.419660 0.421900 0.437419 0.442055 0.451558 0.462995 0.466606 0.476584 0.482396 0.495383 0.508417 0.521266 0.531325 0.542660 0.548049 0.566181 0.577017 0.584913 0.594740 0.602384 0.611824 0.629792 0.640046 0.669166 0.677473 0.684422 0.699522 0.709630 0.727224 0.750924 0.772019 0.774003 0.780296 0.814104 0.818149 0.840863 0.848580 0.853699 0.870429 0.883443 0.894486 0.916440 0.920276 0.943980 0.958553 0.971833 0.982768 0.993683 1.008568 1.026403 1.030477 1.040521 1.053445 1.061253 1.081617 1.097180 1.097866 1.110728 1.119903 1.142285 1.153927 1.159064 1.210982 1.214410 1.245797 1.303233 1.314399 1.354647 1.382941 1.431610 1.475094 1.505699 1.677741 1.686788 1.757381 5.867008 5.897773 5.901469 8.798603 22.255503 22.356661 22.491700 22.498153 22.512256 22.543605 22.551897 22.564484 22.599541 22.643856 22.650842 22.663904 22.675077 22.719514 22.749612 31.506531 41.510679 41.549179 41.578759 217.700350</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">137.016894 29.115871 29.116855 29.117163 22.045064 15.956388 15.957456 15.956129 15.957048 15.956671 15.958452 15.954938 15.954864 15.954842 15.954552 15.955915 15.959339 15.954540 15.952693 15.956300 21.398110 20.479038 20.497601 20.497630 2.488323 2.603443 2.826500 1.874321 1.860164 1.780896 1.994009 1.709965 1.648816 1.597072 1.865235 1.684121 1.461009 1.536118 1.647706 1.609094 1.398104 1.612442 1.401326 1.534708 1.502957 1.587683 1.383672 1.429561 1.330244 1.341719 1.312455 1.211120 1.506359 1.273534 1.512549 1.482005 1.201000 1.660155 1.700424 1.521710 1.729727 1.457653 1.394856 1.372579 1.621682 1.378873 1.711332 1.609800 1.774726 1.772464 2.385267 1.148038 2.302050 1.691441 2.416021 1.690385 2.340205 1.784877 1.387073 1.815417 2.297148 2.645430 1.626605 1.332031 1.975601 1.349992 1.680225 1.446709 1.266823 1.134768 1.442577 1.175258 1.426285 1.371397 1.265470 1.431031 1.452176 1.408728 1.748911 1.507815 1.624153 1.433346 1.158645 1.271860 1.354611 1.267143 1.141852 1.411081 1.699859 1.559047 1.724118 1.871999 1.282809 1.318083 1.677072 1.559116 1.296983 1.489584 1.486636 1.823887 1.627559 1.581524 1.667330 1.490113 1.629513 1.533085 1.843714 1.843122 1.864432 1.679425 1.649375 1.755417 2.003311 1.803797 1.926779 1.943612 1.705444 1.782898 1.872140 2.403981 2.198475 1.976711 2.028234 2.100580 2.245453 2.321296 2.148048 2.170298 2.058534 2.028588 2.590173 2.180449 2.430646 2.058541 2.716915 2.197560 2.133930 2.309478 2.382522 3.050866 2.434287 2.322313 2.867782 2.047582 2.159384 2.455289 2.970568 2.450003 2.576320 2.619835 2.433086 2.643291 2.616909 2.779396 2.629522 2.729135 2.720891 2.773746 2.841415 2.828142 2.825941 2.702354 2.679167 2.954295 2.837724 2.952467 2.843261 2.941083 2.863343 2.955814 3.020603 2.922397 3.072894 2.656527 2.684762 2.798537 2.858950 3.111178 2.908143 2.909491 2.681504 2.817216 2.588727 2.776699 2.717994 2.886629 2.714636 2.738416 2.802381 2.881725 3.054315 3.440240 3.561137 5.089838 5.219529 5.380529 16.518889 16.514976 16.580087 34.860590 57.408337 57.412572 57.407535 57.403976 57.390648 57.407316 57.407346 57.410984 57.393077 57.395647 57.388171 57.396092 57.389599 57.386238 57.383499 80.070078 105.849321 105.842379 105.841623 561.919648</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.315023939394D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4236S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-30T16:08:46.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.003434 -0.258413 -0.184885 -0.203859 -0.523399 -0.104126 -0.303134 -0.613087 0.485564 -0.752673 0.138895 -0.564228 0.208276 0.478384 -0.433803 -0.364071 -0.508177 -0.178251 -0.203363 -0.170019 0.219990 0.278960 0.229701 0.248597 0.205911 0.287188 0.226409 0.288159 0.304990 0.248008 0.288587 0.245376 0.238925 0.229123 0.257228 0.260652</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="72">-10.02487 -9.98214 -9.97997 -9.97915 -9.97845 -9.94309 -9.93832 -9.93765 -9.93622 -9.93352 -9.93140 -9.92917 -9.92480 -9.90286 -9.88052 -9.19033 -7.01614 -7.00233 -7.00200 -1.00315 -0.93101 -0.92500 -0.90470 -0.82181 -0.78528 -0.76646 -0.71743 -0.70808 -0.68918 -0.67910 -0.64710 -0.62860 -0.59589 -0.58144 -0.55482 -0.54279 -0.51515 -0.50488 -0.47713 -0.46815 -0.45129 -0.44745 -0.43568 -0.42928 -0.41788 -0.41643 -0.40849 -0.40105 -0.39973 -0.38766 -0.38364 -0.37413 -0.36190 -0.35434 -0.34996 -0.34589 -0.34221 -0.33858 -0.32762 -0.32238 -0.31253 -0.29927 -0.29854 -0.29510 -0.28710 -0.27711 -0.25595 -0.25163 -0.23943 -0.22146 -0.19644 -0.19065</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.049056 -0.262816 -0.230929 -0.234007 -0.502062 -0.102987 -0.278404 -0.613165 0.461639 -0.726151 0.151323 -0.518422 0.218178 0.476400 -0.428880 -0.348154 -0.502263 -0.181675 -0.204276 -0.122368 0.220611 0.271014 0.226167 0.251070 0.195969 0.280835 0.224776 0.271021 0.307505 0.238474 0.272013 0.251781 0.236209 0.231564 0.258546 0.260519</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.44042474e-01 -2.39943493e+00 -3.15288857e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3828 -6.0988 -0.8014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3047</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.9322 -117.3580 -129.6406</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3693 6.5490 3.2601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9552 7.6189 -4.6636 -2.3693 6.5490 3.2601</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-280.7955 -41.7846 -20.8823 -15.1994 -40.4999 -63.5694 -21.2007 -7.1223 -0.3264 22.6000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11185.2513 -1157.9063 -663.9808 -779.2047 549.1589 -347.9439 125.3509 364.5136 104.0504 -2062.9886 -2119.7023 -301.8687 67.7923 107.8518 -123.3768</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">-1320.4910612</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.396E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.387E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.1971524,5.6644583,-3.4673059,-1.761537,4.8690051,2.4238118</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5440425 -2.3994349 -0.3152889</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="6.67477573"
                        y3="1.67001459"
                        z3="-0.46675697">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000034334 0.000019978 -0.000002172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000056633 -0.000071309 0.000079802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001146 -0.000014829 -0.000027729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000034828 -0.000044135 -0.000066381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000070202 -0.000052108 0.000025460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001233 -0.000015437 -0.000006492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000070882 -0.000032776 -0.000040752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017551 0.000022650 0.000027880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000038933 -0.000006908 -0.000074830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009877 -0.000026919 -0.000020601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010905 0.000011052 0.000066003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002378 0.000004157 0.000006358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000131034 0.000158321 0.000000148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000072226 0.000072055 -0.000022882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020986 -0.000017614 -0.000015823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000030820 -0.000037281 0.000004969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000021069 0.000027109 0.000009759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000026176 -0.000000192 -0.000013521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000026969 0.000025095 0.000004495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000061741 -0.000024326 0.000012113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004051 0.000012939 -0.000006606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011044 0.000002998 0.000011548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002165 -0.000015532 -0.000011166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011440 -0.000002677 -0.000014021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001760 -0.000014508 0.000007782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006126 -0.000002147 0.000015873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012213 0.000004910 0.000004988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000010949 0.000016050 0.000008654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001051 0.000007885 0.000020523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005647 0.000001777 -0.000003733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000810 -0.000011618 0.000011078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005334 0.000003427 0.000006868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000004 -0.000007844 -0.000003372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001372 0.000008322 0.000003942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000411 0.000001782 -0.000000739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004737 -0.000002345 0.000002576</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.91852194"
                        y3="0.22257792"
                        z3="-0.85939034"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.18031647"
                        y3="1.89895242"
                        z3="-0.36704896"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.60563406"
                        y3="0.29644715"
                        z3="1.44332026"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.4294678"
                        y3="-1.33680845"
                        z3="-0.0068381"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.21951161"
                        y3="-1.58560328"
                        z3="0.87295015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.77953791"
                        y3="-0.47611098"
                        z3="-0.06744641"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8852696"
                        y3="-2.07478061"
                        z3="0.24833129"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.09566993"
                        y3="-0.93224711"
                        z3="0.00315628"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.03599693"
                        y3="-1.15082846"
                        z3="2.34592884"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.77481206"
                        y3="0.70484102"
                        z3="-0.21219877"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.35631547"
                        y3="0.35779615"
                        z3="-0.21655758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.16231977"
                        y3="0.04410811"
                        z3="0.30060307"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.62644903"
                        y3="-0.57412099"
                        z3="-0.12690982"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.74977744"
                        y3="-1.1967613"
                        z3="-0.73639141"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.76350634"
                        y3="0.74007536"
                        z3="0.39465304"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.24367852"
                        y3="0.85964298"
                        z3="-0.66696416"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.98414024"
                        y3="-0.52441544"
                        z3="-0.83507649"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9937394"
                        y3="1.42202329"
                        z3="0.2870406"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.08848507"
                        y3="0.78564698"
                        z3="-0.32815244"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.92969329"
                        y3="-2.43639091"
                        z3="0.85151621"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.87139926"
                        y3="-0.90585817"
                        z3="-1.08658111"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.42399995"
                        y3="-2.82704922"
                        z3="0.91892625"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.09370465"
                        y3="-2.58173523"
                        z3="-0.71742355"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.66795962"
                        y3="-2.0024323"
                        z3="2.94833175"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.99254524"
                        y3="-0.80511695"
                        z3="2.7677631"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.30891377"
                        y3="-0.32451457"
                        z3="2.43998903"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.32149294"
                        y3="1.18651072"
                        z3="-0.43382405"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.57320796"
                        y3="-2.34884672"
                        z3="0.02933089"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.65644641"
                        y3="-2.20859482"
                        z3="-1.14864918"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.93409639"
                        y3="1.22171825"
                        z3="0.91696011"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.11407452"
                        y3="1.86356542"
                        z3="-0.23011019"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.87115829"
                        y3="0.2477869"
                        z3="0.00300912"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.67582727"
                        y3="0.91844931"
                        z3="-1.67554569"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.84370608"
                        y3="-1.0074503"
                        z3="-1.30795777"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.09732846"
                        y3="2.43260825"
                        z3="0.69211301"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.61839999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,18,19,15,16,8,12,6,20,14,9,11,7,13,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1/rA:36ClOO1O1NCCCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s6;s3s7;s9s11;s2s4s7;s5;s14;s14;s2;s15;s16;s1s18s19;s6;s7;s8;s8;s10;s10;s10;s12;s5;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000197322</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H16ClNO3)]</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="6.67478"
                        y3="1.67002"
                        z3="-0.46676"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.91852"
                        y3="0.22258"
                        z3="-0.85939"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.18032"
                        y3="1.89895"
                        z3="-0.36705"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.60563"
                        y3="0.29645"
                        z3="1.44332"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.42947"
                        y3="-1.33681"
                        z3="-0.00684"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.21951"
                        y3="-1.5856"
                        z3="0.87295"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.77954"
                        y3="-0.47611"
                        z3="-0.06745"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.88527"
                        y3="-2.07478"
                        z3="0.24833"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.09567"
                        y3="-0.93225"
                        z3="0.00316"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0360"
                        y3="-1.15083"
                        z3="2.34593"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.77481"
                        y3="0.70484"
                        z3="-0.2122"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.35632"
                        y3="0.3578"
                        z3="-0.21656"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.16232"
                        y3="0.04411"
                        z3="0.3006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.62645"
                        y3="-0.57412"
                        z3="-0.12691"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.74978"
                        y3="-1.19676"
                        z3="-0.73639"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.76351"
                        y3="0.74008"
                        z3="0.39465"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.24368"
                        y3="0.85964"
                        z3="-0.66696"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.98414"
                        y3="-0.52442"
                        z3="-0.83508"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.99374"
                        y3="1.42202"
                        z3="0.28704"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.08849"
                        y3="0.78565"
                        z3="-0.32815"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.92969"
                        y3="-2.43639"
                        z3="0.85152"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.8714"
                        y3="-0.90586"
                        z3="-1.08658"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.4240"
                        y3="-2.82705"
                        z3="0.91893"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.0937"
                        y3="-2.58174"
                        z3="-0.71742"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.66796"
                        y3="-2.00243"
                        z3="2.94833"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.99255"
                        y3="-0.80512"
                        z3="2.76776"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.30891"
                        y3="-0.32452"
                        z3="2.43999"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.32149"
                        y3="1.18651"
                        z3="-0.43382"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.57321"
                        y3="-2.34885"
                        z3="0.02933"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.65645"
                        y3="-2.20859"
                        z3="-1.14865"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.9341"
                        y3="1.22172"
                        z3="0.91696"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.11407"
                        y3="1.86357"
                        z3="-0.23011"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.87116"
                        y3="0.24779"
                        z3="0.00301"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.67583"
                        y3="0.91845"
                        z3="-1.67555"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.84371"
                        y3="-1.00745"
                        z3="-1.30796"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.09733"
                        y3="2.43261"
                        z3="0.69211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 16 Cl 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.61839999999984</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/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,18,19,15,16,8,12,6,20,14,9,11,7,13,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1/rA:36ClOO1O1NCCCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s6;s3s7;s9s11;s2s4s7;s5;s14;s14;s2;s15;s16;s1s18s19;s6;s7;s8;s8;s10;s10;s10;s12;s5;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30091.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=000197322-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">000197322</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000264 0.000077 0.089404 0.028597</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.659719e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1561.3888342803</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">556</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="6.674776"
                                 y3="1.670015"
                                 z3="-0.466757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.918522"
                                 y3="0.222578"
                                 z3="-0.85939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.180316"
                                 y3="1.898952"
                                 z3="-0.367049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.605634"
                                 y3="0.296447"
                                 z3="1.44332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.429468"
                                 y3="-1.336808"
                                 z3="-0.006838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.219512"
                                 y3="-1.585603"
                                 z3="0.87295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.779538"
                                 y3="-0.476111"
                                 z3="-0.067446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.88527"
                                 y3="-2.074781"
                                 z3="0.248331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.09567"
                                 y3="-0.932247"
                                 z3="0.003156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.035997"
                                 y3="-1.150828"
                                 z3="2.345929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.774812"
                                 y3="0.704841"
                                 z3="-0.212199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.356315"
                                 y3="0.357796"
                                 z3="-0.216558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.16232"
                                 y3="0.044108"
                                 z3="0.300603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.626449"
                                 y3="-0.574121"
                                 z3="-0.12691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.749777"
                                 y3="-1.196761"
                                 z3="-0.736391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.763506"
                                 y3="0.740075"
                                 z3="0.394653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.243679"
                                 y3="0.859643"
                                 z3="-0.666964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.98414"
                                 y3="-0.524415"
                                 z3="-0.835076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.993739"
                                 y3="1.422023"
                                 z3="0.287041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.088485"
                                 y3="0.785647"
                                 z3="-0.328152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.929693"
                                 y3="-2.436391"
                                 z3="0.851516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.871399"
                                 y3="-0.905858"
                                 z3="-1.086581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.4240"
                                 y3="-2.827049"
                                 z3="0.918926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.093705"
                                 y3="-2.581735"
                                 z3="-0.717424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.66796"
                                 y3="-2.002432"
                                 z3="2.948332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.992545"
                                 y3="-0.805117"
                                 z3="2.767763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.308914"
                                 y3="-0.324515"
                                 z3="2.439989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.321493"
                                 y3="1.186511"
                                 z3="-0.433824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.573208"
                                 y3="-2.348847"
                                 z3="0.029331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.656446"
                                 y3="-2.208595"
                                 z3="-1.148649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.934096"
                                 y3="1.221718"
                                 z3="0.91696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.114075"
                                 y3="1.863565"
                                 z3="-0.23011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.871158"
                                 y3="0.247787"
                                 z3="0.003009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.675827"
                                 y3="0.918449"
                                 z3="-1.675546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.843706"
                                 y3="-1.00745"
                                 z3="-1.307958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.097328"
                                 y3="2.432608"
                                 z3="0.692113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.61839999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,18,19,15,16,8,12,6,20,14,9,11,7,13,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1/rA:36ClOO1O1NCCCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s6;s3s7;s9s11;s2s4s7;s5;s14;s14;s2;s15;s16;s1s18s19;s6;s7;s8;s8;s10;s10;s10;s12;s5;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 11.689901 0.000000 8.858612 3.248138 0.000000 11.523139 2.325044 3.424562 0.000000 6.063478 6.592079 4.861115 6.418172 0.000000 9.565679 3.681735 3.698818 3.092089 3.761779 0.000000 9.703059 2.385497 2.467743 2.492767 4.296534 1.558508 0.000000 8.466944 4.772004 4.224499 4.570758 2.442893 1.552303 2.498742 0.000000 7.090643 5.217253 3.651418 5.068138 1.393839 2.558023 2.912021 1.525693 0.000000 9.578409 4.524297 4.084389 3.084209 4.192797 1.546730 2.613900 2.564718 3.174959 0.000000 8.508343 3.245666 1.270556 3.304706 3.804985 2.573216 1.557265 2.954602 2.495023 3.171079 0.000000 7.156868 4.609257 2.392653 4.562419 2.470766 2.904364 2.567030 2.532458 1.384477 3.415204 1.460340 0.000000 10.985220 1.396165 2.795451 1.251401 5.767976 2.599623 1.522555 3.902753 4.378610 3.183156 2.529768 3.853768 0.000000 4.641185 7.622194 5.410984 7.451613 1.424385 5.050362 5.407202 3.837311 2.559299 5.309042 4.584116 3.126242 6.830253 0.000000 4.104476 8.784592 6.699691 8.763202 2.436328 6.194642 6.602937 4.819155 3.737565 6.555760 5.866170 4.421184 8.075667 1.421624 0.000000 4.111551 7.800896 5.134643 7.456590 2.500859 5.519784 5.693679 4.610682 3.172898 5.515272 4.578847 3.202030 6.961342 1.420536 2.450168 0.000000 12.945396 1.482876 4.204882 2.730143 8.008580 4.954239 3.760842 6.177472 6.621728 5.551946 4.494613 5.925856 2.435845 9.001473 10.203077 9.070320 0.000000 2.794536 9.930826 7.577677 9.890838 3.739205 7.479042 7.801685 6.166634 4.976555 7.732626 6.898005 5.448057 9.234214 2.462250 1.409056 2.835910 11.314053 0.000000 2.796010 9.065394 6.226897 8.749464 3.777962 6.927741 7.043142 6.002821 4.562688 6.871412 5.834361 4.506569 8.271646 2.454675 2.822226 1.410711 10.297142 2.455333 0.000000 1.821438 10.036904 7.353668 9.866781 4.242224 7.776393 7.972815 6.648318 5.290475 7.852317 6.864752 5.462724 9.301753 2.819767 2.426673 2.435170 11.337469 1.408589 1.407802 0.000000 10.528354 3.735339 4.565267 3.259971 4.576914 1.108448 2.170192 2.162004 3.483531 2.164402 3.511777 3.945952 2.824137 5.941050 6.976636 6.535379 4.914481 8.314385 7.946062 8.721486 0.000000 9.907006 2.348552 2.976958 3.294466 4.455224 2.174114 1.109846 2.663284 3.160968 3.541191 2.135743 2.946084 2.119715 5.590827 6.636809 6.054362 3.829536 7.868815 7.378075 8.172892 2.470253 0.000000 8.516826 5.715187 5.203217 5.245691 2.552097 2.183384 3.471080 1.108321 2.167710 2.728477 3.946946 3.381885 4.754041 3.933789 4.776853 4.812425 7.069329 6.134055 6.162005 6.707777 2.536859 3.701729 0.000000 8.859431 4.744845 4.623856 5.028558 2.901927 2.188381 2.774555 1.110464 2.157466 3.509920 3.394222 3.071718 4.165072 4.268345 5.037641 5.210491 6.194180 6.417679 6.551421 7.050551 2.419411 2.470837 1.785028 0.000000 9.734010 5.478647 5.145392 4.022416 4.332453 2.187502 3.558114 2.812089 3.595796 1.106151 4.162896 4.160242 4.173802 5.471667 6.601376 5.803491 6.496079 7.794174 7.131914 8.009886 2.485343 4.351007 2.519111 3.755413 0.000000 10.490257 4.233413 4.218857 2.360010 5.247409 2.190218 2.862172 3.521391 4.146840 1.101110 3.555703 4.148282 2.859447 6.324997 7.608639 6.414935 5.013846 8.757097 7.740949 8.798765 2.517341 3.857563 3.755507 4.348390 1.794629 0.000000 8.727349 4.920821 3.685459 3.499615 3.809257 2.207973 2.910833 2.836595 2.877560 1.104667 2.882835 2.903487 3.585356 4.705141 6.036601 4.679888 5.950403 7.097080 5.983620 7.058454 3.100031 3.900771 3.059311 3.887237 1.789618 1.781299 0.000000 6.371740 5.344907 2.602130 5.347192 2.788739 3.981078 3.537646 3.543676 2.175105 4.329889 2.162318 1.092427 4.684981 2.916649 4.186247 2.617080 6.577437 4.982825 3.749734 4.784984 5.034653 3.872810 4.300507 4.035207 5.056309 5.019919 3.633212 0.000000 6.513321 7.038793 5.682416 6.868408 1.022835 3.959667 4.739505 2.483382 2.047086 4.452891 4.537905 3.333082 6.220619 2.069633 2.578970 3.330422 8.478382 3.963611 4.488301 4.723348 4.578184 4.804374 2.238056 2.779263 4.375585 5.543303 4.267999 3.778897 0.000000 4.961744 8.917643 7.179877 9.014184 2.650128 6.245147 6.752214 4.753593 3.954092 6.762755 6.234069 4.853597 8.264872 2.185486 1.096574 3.445835 10.375865 2.167386 3.918719 3.418982 6.886928 6.656856 4.615993 4.784258 6.721388 7.843285 6.409593 4.812445 2.397329 0.000000 4.958799 7.149271 4.362993 6.625802 2.766606 5.013526 5.105881 4.388940 2.975637 4.840720 3.911286 2.697630 6.239627 2.189533 3.446637 1.092111 8.337621 3.927006 2.163111 3.419157 6.086254 5.624370 4.685417 5.128844 5.243703 5.639621 3.902252 2.103888 3.696899 4.358931 0.000000 12.792505 2.125601 3.936301 2.744380 8.197395 5.318000 4.076724 6.563526 6.814096 5.687993 4.491343 5.951414 2.720556 9.074675 10.340091 8.970173 1.102496 11.368325 10.130662 11.254727 5.458922 4.349505 7.463183 6.723264 6.694503 5.084590 5.916646 6.474290 8.769609 10.624937 8.154802 0.000000 13.628490 2.134749 4.986711 2.685044 8.450528 5.075030 4.155761 6.425368 7.066058 5.551953 5.121324 6.519470 2.732737 9.533989 10.744193 9.655179 1.103160 11.909944 10.931857 11.976311 4.843544 4.303043 7.201345 6.473344 6.388402 4.878126 6.099587 7.266791 8.834620 10.871549 8.905972 1.799516 0.000000 13.426266 2.058754 4.783636 3.794721 8.577096 5.711729 4.439803 6.796417 7.217776 6.479367 5.119273 6.509932 3.314718 9.547690 10.679389 9.665327 1.098839 11.778925 10.860247 11.841965 5.628012 4.260123 7.735980 6.658031 7.415560 6.023308 6.876507 7.111696 9.034844 10.807955 8.996879 1.816066 1.818100 0.000000 2.926963 10.841574 8.585884 10.883859 4.613771 8.372939 8.728203 6.988587 5.896151 8.686839 7.885077 6.441685 10.188906 3.454474 2.178776 3.929422 12.247522 1.093524 3.445104 2.178434 9.147553 8.718508 6.895947 7.138261 8.690864 9.733025 8.103918 6.006031 4.671706 2.500447 5.020408 12.344756 12.843754 12.672131 0.000000 2.927075 9.411533 6.388695 8.992722 4.670600 7.488737 7.505256 6.733482 5.273536 7.293408 6.187486 4.996545 8.606974 3.445969 3.915831 2.175369 10.547878 3.444231 1.093662 2.176192 8.550531 7.929203 6.939585 7.353724 7.615684 8.065822 6.315398 4.132484 5.447272 5.012339 2.489254 10.268742 11.205177 11.133704 4.345586 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H16ClNO3</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="-6.585007"
                                 y3="-1.168311"
                                 z3="0.197766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.035344"
                                 y3="-0.819048"
                                 z3="-1.026674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.224132"
                                 y3="-2.081926"
                                 z3="-0.000699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.856811"
                                 y3="-0.26674"
                                 z3="1.22475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.12959"
                                 y3="1.418482"
                                 z3="-0.361427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.574037"
                                 y3="1.589988"
                                 z3="0.274744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.000063"
                                 y3="0.232664"
                                 z3="-0.361746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.241025"
                                 y3="2.006874"
                                 z3="-0.402702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.171866"
                                 y3="0.923449"
                                 z3="-0.298653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.450094"
                                 y3="1.56903"
                                 z3="1.816358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.91063"
                                 y3="-0.85972"
                                 z3="-0.149831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.521257"
                                 y3="-0.41169"
                                 z3="-0.188625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.363923"
                                 y3="-0.284661"
                                 z3="0.074644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.380619"
                                 y3="0.750607"
                                 z3="-0.228226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.493617"
                                 y3="1.28272"
                                 z3="-0.9347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.575038"
                                 y3="-0.367434"
                                 z3="0.626238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.323353"
                                 y3="-1.489736"
                                 z3="-0.726459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.77446"
                                 y3="0.710368"
                                 z3="-0.803191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.852955"
                                 y3="-0.951679"
                                 z3="0.751507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.936898"
                                 y3="-0.410153"
                                 z3="0.034764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.33776"
                                 y3="2.345431"
                                 z3="0.001451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.059603"
                                 y3="0.374084"
                                 z3="-1.460933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.872924"
                                 y3="2.942367"
                                 z3="0.063911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.425101"
                                 y3="2.226981"
                                 z3="-1.475455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.177495"
                                 y3="2.574831"
                                 z3="2.187335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.404541"
                                 y3="1.268215"
                                 z3="2.275688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.675554"
                                 y3="0.857372"
                                 z3="2.153878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.223043"
                                 y3="-1.210508"
                                 z3="-0.152512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.201879"
                                 y3="2.413406"
                                 z3="-0.587465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.356713"
                                 y3="2.141743"
                                 z3="-1.602392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.750407"
                                 y3="-0.762635"
                                 z3="1.22332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.152337"
                                 y3="-2.331812"
                                 z3="-0.035691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.029958"
                                 y3="-0.777947"
                                 z3="-0.267082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.689253"
                                 y3="-1.843335"
                                 z3="-1.700385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.626064"
                                 y3="1.122193"
                                 z3="-1.351794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.00042"
                                 y3="-1.810533"
                                 z3="1.412356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.61839999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,17,18,19,15,16,8,12,6,20,14,9,11,7,13,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1/rA:36ClOO1O1NCCCC3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s6;s3s7;s9s11;s2s4s7;s5;s14;s14;s2;s15;s16;s1s18s19;s6;s7;s8;s8;s10;s10;s10;s12;s5;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8814720 0.1039297 0.0986654</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= 12246 NPrTT= 61892 LenC2= 10194 LenP2D= 32489.</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= 240 RedAO= T EigKep= 7.20D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36.</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">-1320.07757241210</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.22292990727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.854642504829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.94903808013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.726108172862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.32075408175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.371716001613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.44842928229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127675200549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.47146164053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023032358241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.48830920808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016847567542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49050741259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002198204517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49079903374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291621150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49084197548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042941741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49085026405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008288570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49110990765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259643593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49110384755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006060098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49111094263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007095078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49111101731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49111114891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49111116593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49111116640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49111116660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.49111116663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1320.49111117</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.315023727442e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.222558495363e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.025654822474e+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=425390998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194698 IEndB=      194698 NGot=   939524096 MDV=   521131739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131739 LenY=   521073698</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=  28920 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523492 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=425207097.</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= 28920 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 6.50D+02 1.98D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.48D+02 3.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 6.14D-01 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 6.46D-04 4.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.00D-07 2.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 8.66D-12 3.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.08D-15 7.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 with 111 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 204.54 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">320.313 -7.962 167.818 1.970 -16.540 125.496</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">496.606 -47.929 369.387 16.039 -58.460 240.699</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">PT2820.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-30T16:20:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-100.71133 -18.80195 -18.75624 -18.73643 -14.06400 -10.02488 -9.98215 -9.97997 -9.97915 -9.97845 -9.94309 -9.93832 -9.93766 -9.93622 -9.93353 -9.93141 -9.92918 -9.92481 -9.90288 -9.88052 -9.19033 -7.01614 -7.00233 -7.00199 -1.00316 -0.93101 -0.92501 -0.90471 -0.82181 -0.78529 -0.76646 -0.71743 -0.70808 -0.68918 -0.67911 -0.64710 -0.62860 -0.59589 -0.58144 -0.55482 -0.54280 -0.51515 -0.50489 -0.47713 -0.46815 -0.45129 -0.44745 -0.43568 -0.42928 -0.41788 -0.41643 -0.40850 -0.40105 -0.39973 -0.38766 -0.38365 -0.37413 -0.36191 -0.35434 -0.34996 -0.34589 -0.34221 -0.33858 -0.32762 -0.32238 -0.31253 -0.29927 -0.29854 -0.29510 -0.28710 -0.27711 -0.25596 -0.25163 -0.23943 -0.22146 -0.19644 -0.19065</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.08554 -0.06729 -0.04668 -0.04328 -0.02308 0.01590 0.02881 0.05136 0.07396 0.07487 0.08177 0.09758 0.10501 0.11531 0.12135 0.12368 0.12470 0.12882 0.13766 0.14112 0.14443 0.15306 0.16254 0.16572 0.16878 0.17905 0.18271 0.18914 0.19243 0.19815 0.20422 0.20793 0.21414 0.21944 0.22609 0.23860 0.24760 0.25190 0.25456 0.26731 0.26911 0.28046 0.28161 0.28566 0.29525 0.30701 0.31044 0.31850 0.32185 0.32327 0.32809 0.33714 0.34526 0.35563 0.35949 0.37124 0.37130 0.37639 0.38403 0.38729 0.39175 0.39652 0.40548 0.41159 0.41965 0.42190 0.43740 0.44205 0.45154 0.46297 0.46661 0.47659 0.48239 0.49538 0.50839 0.52126 0.53128 0.54265 0.54804 0.56616 0.57702 0.58489 0.59474 0.60236 0.61180 0.62977 0.64005 0.66918 0.67746 0.68438 0.69950 0.70961 0.72722 0.75091 0.77204 0.77399 0.78028 0.81408 0.81814 0.84085 0.84855 0.85369 0.87042 0.88342 0.89447 0.91643 0.92026 0.94394 0.95857 0.97184 0.98276 0.99367 1.00855 1.02639 1.03048 1.04051 1.05343 1.06124 1.08160 1.09718 1.09787 1.11074 1.11989 1.14228 1.15392 1.15905 1.21098 1.21441 1.24580 1.30323 1.31439 1.35467 1.38294 1.43162 1.47508 1.50570 1.67772 1.68678 1.75737 5.86699 5.89772 5.90146 8.79858 22.25550 22.35666 22.49170 22.49815 22.51226 22.54361 22.55189 22.56448 22.59954 22.64386 22.65083 22.66391 22.67507 22.71951 22.74961 31.50653 41.51068 41.54918 41.57876 217.70035</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.049103 -0.262793 -0.230902 -0.233953 -0.502102 -0.102656 -0.278619 -0.613501 0.461682 -0.726155 0.151249 -0.518311 0.218131 0.476490 -0.428926 -0.348264 -0.502191 -0.181786 -0.204264 -0.122223 0.220632 0.271036 0.226179 0.251142 0.195953 0.280820 0.224793 0.271009 0.307497 0.238456 0.272083 0.251780 0.236194 0.231546 0.258584 0.260492</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.049103 -0.262793 -0.230902 -0.233953 -0.194605 0.117977 -0.007583 -0.136180 0.461682 -0.024589 0.151249 -0.247303 0.218131 0.476490 -0.190469 -0.076181 0.217330 0.076798 0.056228 -0.122223</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">-3.97851643e-01 2.27132720e+00 -9.14287283e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.20313239e+02 -7.96222532e+00 1.67817668e+02 1.96995595e+00 -1.65399555e+01 1.25495621e+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">-0.0012 0.0012 0.0018 3.9221 6.3243 12.8528 21.4881 32.3081 37.1527</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">21.4238 32.2684 37.0705 50.0953 80.3916 85.3099 98.4753 131.7420 150.9968 155.9877 188.7684 200.3021 215.6425 221.2999 232.2116 281.8591 297.6253 309.6324 327.7937 353.3543 371.2072 411.9567 450.9918 474.4917 490.9899 501.6086 523.0094 551.1684 567.5335 600.8755 622.3913 647.7371 668.2537 693.1581 706.6922 751.2099 804.6341 810.2025 826.8582 829.4003 859.4036 880.3662 892.5810 901.1920 921.3103 942.0859 963.3374 979.7696 994.3440 1015.7106 1062.7833 1076.4534 1081.5472 1112.3405 1114.3747 1118.3428 1134.0610 1150.2917 1187.1821 1190.0936 1224.3020 1232.0489 1247.7487 1265.7127 1277.6213 1304.9190 1306.4583 1323.2609 1348.7413 1355.8561 1383.0765 1398.1614 1406.2471 1421.0108 1447.4942 1452.1236 1463.6398 1473.4148 1481.7647 1496.1639 1515.1697 1567.5399 1593.3699 1605.8318 1628.9926 1648.7309 2955.5060 2982.2704 2986.4012 2997.0690 3005.5524 3015.2622 3075.2693 3108.8718 3111.7058 3130.1874 3149.9357 3164.3883 3173.6828 3177.6517 3189.3208 3521.1420</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">6.8218 6.1293 4.8303 4.8054 6.7475 2.2663 1.4369 4.6863 5.6644 4.0374 4.6542 5.5136 1.1965 4.2993 5.7002 3.3244 5.5829 3.6448 5.4691 3.6296 3.2745 2.9901 6.3153 5.1467 4.3589 3.0653 2.6193 2.1174 1.9610 5.8107 6.4893 7.1940 5.8885 4.3965 3.9264 5.1156 3.5663 1.5762 1.6723 2.5051 2.1525 2.5568 2.2231 2.8144 2.7853 1.3454 1.3380 2.1240 3.9524 3.0904 1.5732 2.7580 2.3212 1.3617 1.4490 1.3504 2.3779 1.4570 1.2192 1.9238 1.9398 1.4913 1.8032 1.3434 1.8297 1.3533 2.4275 2.4249 1.4802 1.9291 3.4097 1.2139 3.4893 1.1876 1.0933 1.0498 1.0502 1.0512 2.4470 1.0532 2.0600 9.5335 5.5838 5.7559 4.8959 8.9478 1.0606 1.0791 1.0406 1.0841 1.0294 1.0994 1.0988 1.1045 1.0981 1.0901 1.1048 1.0896 1.0953 1.0922 1.0947 1.0755</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0018 0.0038 0.0039 0.0071 0.0257 0.0097 0.0082 0.0479 0.0761 0.0579 0.0977 0.1303 0.0328 0.1241 0.1811 0.1556 0.2914 0.2059 0.3462 0.2670 0.2658 0.2990 0.7568 0.6827 0.6191 0.4544 0.4221 0.3790 0.3721 1.2361 1.4811 1.7783 1.5493 1.2446 1.1553 1.7009 1.3604 0.6096 0.6736 1.0153 0.9367 1.1676 1.0436 1.3467 1.3930 0.7035 0.7316 1.2013 2.3024 1.8785 1.0469 1.8830 1.5998 0.9927 1.0602 0.9951 1.8019 1.1359 1.0125 1.6054 1.7131 1.3337 1.6541 1.2680 1.7597 1.3578 2.4412 2.5017 1.5865 2.0895 3.8428 1.3981 4.0655 1.4129 1.3497 1.3043 1.3256 1.3446 3.1655 1.3891 2.7864 13.8020 8.3524 8.7450 7.6546 14.3307 5.4585 5.6545 5.4683 5.7376 5.4789 5.8894 6.1227 6.2896 6.2647 6.2930 6.4588 6.4285 6.5000 6.4979 6.5603 7.8564</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">1.0458 0.5826 1.9026 0.2190 4.2169 0.9536 0.1412 3.5204 0.9288 1.0415 1.2635 0.5158 0.8249 2.7350 1.9150 13.6170 0.2979 1.2091 12.5935 0.6338 2.3202 0.6063 19.0625 13.8159 5.3159 55.4828 13.7792 48.0154 31.0857 17.5052 4.9744 5.5461 3.8441 5.4226 7.0834 4.2390 15.3199 5.6521 45.9804 33.5639 14.6913 16.2549 6.4621 18.2579 14.3745 0.1267 1.5469 0.8233 34.8164 67.2474 2.1126 65.9985 135.1054 4.6797 14.2312 16.9139 171.2874 21.8648 34.9793 31.4683 145.7583 8.3353 67.3201 4.9471 24.5663 8.6360 74.4800 67.6244 4.6926 48.0801 38.0718 32.3632 21.4197 19.8981 13.0523 13.8816 11.7420 8.7692 187.9506 6.9007 476.0507 217.2396 61.2600 30.3704 377.7201 162.8084 25.3639 13.7651 29.1839 32.3667 39.6669 26.4479 36.5840 22.8044 7.0995 10.1900 17.3109 4.0051 5.2516 7.3280 0.3883 29.3023</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11016">-0.02 0.06 0.15 0.15 0.14 0.10 0.01 -0.04 -0.21 -0.16 -0.15 0.14 0.00 -0.03 -0.11 -0.03 -0.03 -0.02 0.02 -0.02 -0.02 0.01 -0.03 -0.09 0.00 -0.03 -0.12 -0.11 -0.05 -0.03 0.01 -0.03 -0.14 0.01 -0.04 -0.16 -0.02 -0.03 0.08 0.00 -0.02 -0.07 -0.03 0.02 0.01 0.03 -0.04 -0.08 0.14 0.17 0.18 -0.03 0.04 0.07 0.03 -0.02 -0.02 -0.01 0.03 0.06 -0.02 -0.02 0.03 0.11 0.01 -0.01 -0.01 -0.03 -0.11 0.06 -0.04 -0.08 -0.14 -0.06 -0.03 -0.14 -0.05 0.02 -0.12 -0.06 -0.08 0.01 -0.04 -0.20 0.00 -0.03 -0.10 -0.05 0.03 0.03 0.06 -0.08 -0.14 0.11 0.09 0.06 0.05 0.16 0.34 0.28 0.30 0.18 -0.05 0.07 0.13 0.05 -0.03 -0.04 -0.13 0.13 -0.03 0.07 0.08 -0.05 0.08 -0.04 0.18 0.08 0.06 -0.04 0.00 -0.13 0.02 0.01 -0.03 -0.04 0.02 -0.05 0.01 -0.02 -0.09 -0.02 0.00 -0.11 0.04 0.06 0.04 -0.04 0.05 -0.06 0.11 0.04 -0.10 0.11 0.05 0.03 -0.03 -0.02 -0.09 0.01 -0.01 0.02 0.07 -0.06 -0.15 -0.08 0.14 0.20 -0.09 -0.04 0.09 0.06 -0.10 -0.08 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</module>
