<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249012</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.45787"
                        y3="-2.71198"
                        z3="-0.28285"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.45515"
                        y3="2.71307"
                        z3="-0.28641"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.95763"
                        y3="-0.00106"
                        z3="0.46797"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.65603"
                        y3="-1.21355"
                        z3="0.06613"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.65714"
                        y3="1.21296"
                        z3="0.06448"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8934"
                        y3="0.00051"
                        z3="-0.60737"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.69662"
                        y3="-0.0022"
                        z3="0.70544"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.42498"
                        y3="0.00044"
                        z3="-0.33134"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.19789"
                        y3="-0.00122"
                        z3="0.43933"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.31974"
                        y3="-1.19097"
                        z3="-0.17698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.32079"
                        y3="1.19134"
                        z3="-0.17864"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.27781"
                        y3="-0.00049"
                        z3="0.17163"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.18086"
                        y3="0.87856"
                        z3="-1.2253"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.17997"
                        y3="-0.87565"
                        z3="-1.22845"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.41995"
                        y3="-0.88986"
                        z3="1.30937"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.4195"
                        y3="0.88262"
                        z3="1.31331"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.51209"
                        y3="0.88478"
                        z3="-0.12491"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.5122"
                        y3="-0.88325"
                        z3="-0.13102"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.76388"
                        y3="-0.00445"
                        z3="1.3791"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
               </bondArray>
               <formula concise="C7H7Cl3N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.44729999999993</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/C7H7Cl3N2/c1-2-3-4-5(8)11-7(10)12-6(4)9/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,12,1,2,3,4,5/E:(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,11.2,12.2/rA:19ClClClN2N2CCC3CC3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s1s4s8;s2s5s8;s3s4s5;s6;s6;s7;s7;s9;s9;s9;/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-29275.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=000249012.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">000249012</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">35 35 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 3 3 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">10 11 12 10 12 11 12 7 8 13 14 9 15 16 10 11 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.7115 1.7115 1.7058 1.3584 1.3672 1.3585 1.3672 1.539 1.4941 1.1115 1.1115 1.5247 1.1087 1.1087 1.4135 1.4134 1.0964 1.0964 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">10 11 7 7 7 8 8 13 6 6 6 9 9 15 6 6 10 7 7 7 17 17 18 1 1 4 2 2 5 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 11 11 17 18 19 18 19 19 4 8 8 5 8 8 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">116.515 116.5188 110.8137 109.9159 109.9188 110.9109 110.8891 104.2032 111.4079 109.6219 109.6231 109.9565 109.9558 106.137 122.5494 122.5797 114.8598 111.8712 111.8732 111.0072 107.472 107.1801 107.1788 116.3103 120.1942 123.4943 116.3022 120.2062 123.4903 117.4497 117.4509 125.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">12 12 10 10 12 12 11 11 8 8 8 13 13 13 14 14 14 7 7 13 13 14 14 6 6 6 15 15 15 16 16 16 6 6 11 11 6 6 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">10 10 12 12 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">1 8 3 5 2 8 3 4 9 15 16 9 15 16 9 15 16 10 11 10 11 10 11 17 18 19 17 18 19 17 18 19 1 4 1 4 2 5 2 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">-179.0429 0.5515 -179.661 0.6676 179.0383 -0.5489 179.6598 -0.6689 179.9623 -58.1016 58.0262 57.0162 178.9524 -64.9198 -57.1173 64.8189 -179.0533 89.212 -89.5175 -148.4197 32.8508 -33.1449 148.1256 -60.3962 60.2524 179.928 177.8615 -61.4899 58.1857 61.347 -178.0043 -58.3288 -0.8359 179.5848 177.9843 -1.5951 0.8415 -179.5866 -177.9782 1.5937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4851 NPrTT= 23275 LenC2= 4312 LenP2D= 13987.</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= 158 RedAO= T EigKep= 1.50D-03 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 6 out of a maximum of 101</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="51">0.00250 0.00440 0.00843 0.01447 0.01906 0.02002 0.02050 0.02138 0.02411 0.03630 0.04192 0.04859 0.05190 0.05541 0.05581 0.06512 0.08134 0.09322 0.12056 0.12790 0.15749 0.15939 0.16000 0.16758 0.20921 0.22392 0.23049 0.24982 0.25000 0.25000 0.25000 0.25262 0.27108 0.28838 0.29697 0.30569 0.32440 0.32474 0.32737 0.32739 0.33984 0.34070 0.34085 0.34537 0.34696 0.42604 0.42728 0.48684 0.49708 0.51991 0.53702</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.65985359D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00072903 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000086 0.00000073</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="91">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="91">3.43257 3.43256 3.40051 2.54308 2.55048 2.54308 2.55047 2.94480 2.85002 2.08789 2.08789 2.91459 2.09126 2.09126 2.69237 2.69237 2.08954 2.08954 2.08725 2.02211 2.02211 1.95789 1.90086 1.90085 1.91081 1.91081 1.88101 1.94702 1.90531 1.90532 1.91826 1.91826 1.86789 2.16565 2.16565 1.95140 1.94083 1.94082 1.93449 1.88307 1.88106 1.88106 2.01937 2.08011 2.18370 2.01937 2.08012 2.18370 2.03995 2.03995 2.20328 -3.13544 0.00502 -3.13832 0.00356 3.13543 -0.00499 3.13831 -0.00357 3.14155 -1.01822 1.01813 1.02349 -3.13629 -1.09993 -1.02357 1.09984 3.13620 1.55270 -1.55251 -2.61814 0.55983 -0.55964 2.61833 -1.04953 1.04938 3.14151 3.11775 -1.06652 1.02562 1.06637 -3.11790 -1.02577 0.01947 -3.12095 3.12861 -0.01181 -0.01945 3.12093 -3.12859 0.01180</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="91">0.00004 0.00004 -0.00041 -0.00007 -0.00002 -0.00007 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00007 0.00007 0.00005 0.00004 0.00004 0.00008 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="91">-0.00014 -0.00014 -0.00034 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00006 0.00004 0.00004 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00007 0.00007 0.00005 -0.00003 -0.00003 0.00012 -0.00001 -0.00001 -0.00007 -0.00007 0.00004 0.00010 -0.00006 -0.00006 0.00002 0.00002 -0.00003 -0.00005 -0.00004 0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00003 0.00002 -0.00005 -0.00003 -0.00003 0.00007 -0.00027 0.00001 0.00055 0.00026 0.00025 -0.00002 -0.00054 -0.00026 0.00000 0.00005 -0.00005 0.00002 0.00007 -0.00003 -0.00001 0.00004 -0.00006 -0.00021 0.00022 -0.00019 0.00024 -0.00023 0.00020 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00044 0.00015 0.00005 -0.00024 -0.00043 -0.00015 -0.00004 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="91">0.00017 0.00017 -0.00132 -0.00017 0.00004 -0.00017 0.00005 0.00001 -0.00020 0.00007 0.00006 -0.00015 0.00004 0.00004 0.00006 0.00006 0.00015 0.00015 0.00010 0.00024 0.00024 0.00022 -0.00011 -0.00011 0.00000 0.00001 -0.00003 0.00014 -0.00014 -0.00014 0.00007 0.00007 0.00000 0.00008 0.00006 -0.00017 0.00002 0.00003 -0.00011 0.00004 0.00001 0.00001 0.00007 -0.00011 0.00004 0.00008 -0.00012 0.00004 0.00020 0.00020 -0.00040 0.00169 -0.00080 -0.00038 0.00056 -0.00165 0.00074 0.00040 -0.00053 0.00002 0.00010 -0.00006 -0.00006 0.00003 -0.00014 0.00010 0.00018 0.00002 -0.00032 0.00035 -0.00031 0.00037 -0.00034 0.00034 -0.00002 0.00007 0.00002 0.00002 0.00011 0.00007 -0.00006 0.00003 -0.00001 -0.00101 0.00155 -0.00161 0.00095 0.00095 -0.00152 0.00155 -0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="91">0.00003 0.00003 -0.00166 -0.00020 0.00001 -0.00020 0.00002 0.00001 -0.00026 0.00010 0.00010 -0.00015 0.00005 0.00005 0.00003 0.00003 0.00022 0.00022 0.00015 0.00022 0.00022 0.00034 -0.00012 -0.00012 -0.00007 -0.00006 0.00001 0.00024 -0.00020 -0.00020 0.00009 0.00009 -0.00003 0.00003 0.00002 -0.00009 0.00002 0.00002 -0.00011 0.00006 0.00001 0.00001 0.00010 -0.00010 0.00000 0.00010 -0.00010 0.00000 0.00017 0.00017 -0.00033 0.00142 -0.00079 0.00017 0.00082 -0.00140 0.00073 -0.00014 -0.00079 0.00002 0.00015 -0.00011 -0.00004 0.00010 -0.00017 0.00009 0.00022 -0.00004 -0.00053 0.00057 -0.00051 0.00060 -0.00057 0.00054 -0.00002 0.00007 0.00002 0.00001 0.00010 0.00006 -0.00006 0.00004 -0.00001 -0.00058 0.00170 -0.00156 0.00071 0.00052 -0.00167 0.00151 -0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="91">3.43259 3.43259 3.39885 2.54288 2.55049 2.54288 2.55049 2.94481 2.84976 2.08799 2.08799 2.91444 2.09131 2.09131 2.69240 2.69240 2.08976 2.08976 2.08741 2.02233 2.02233 1.95824 1.90074 1.90074 1.91074 1.91075 1.88102 1.94726 1.90511 1.90512 1.91835 1.91835 1.86786 2.16568 2.16567 1.95131 1.94084 1.94084 1.93438 1.88312 1.88107 1.88107 2.01947 2.08002 2.18370 2.01947 2.08001 2.18370 2.04012 2.04012 2.20295 -3.13402 0.00423 -3.13816 0.00438 3.13403 -0.00427 3.13817 -0.00436 3.14157 -1.01807 1.01802 1.02345 -3.13619 -1.10010 -1.02348 1.10006 3.13615 1.55216 -1.55194 -2.61865 0.56043 -0.56021 2.61887 -1.04956 1.04945 3.14154 3.11776 -1.06641 1.02567 1.06631 -3.11786 -1.02577 0.01890 -3.11925 3.12705 -0.01110 -0.01893 3.11926 -3.12708 0.01111</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">0.000406 0.000050 0.002594 0.000729</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">-5.865895e-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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">10 11 12 10 12 11 12 7 8 13 14 9 15 16 10 11 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.8164 1.8164 1.7995 1.3457 1.3497 1.3457 1.3497 1.5583 1.5082 1.1049 1.1049 1.5423 1.1066 1.1066 1.4247 1.4247 1.1057 1.1057 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">10 11 7 7 7 8 8 13 6 6 6 9 9 15 6 6 10 7 7 7 17 17 18 1 1 4 2 2 5 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 11 11 17 18 19 18 19 19 4 8 8 5 8 8 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">115.8584 115.8584 112.1791 108.9112 108.9109 109.4811 109.4811 107.7739 111.5558 109.1664 109.1667 109.9084 109.9085 107.0223 124.0826 124.0825 111.8069 111.2012 111.2011 110.8383 107.8917 107.777 107.7768 115.7015 119.1817 125.1168 115.7012 119.182 125.1168 116.8805 116.8807 126.2388</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">12 12 10 10 12 12 11 11 8 8 8 13 13 13 14 14 14 7 7 13 13 14 14 6 6 6 15 15 15 16 16 16 6 6 11 11 6 6 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">10 10 12 12 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">1 8 3 5 2 8 3 4 9 15 16 9 15 16 9 15 16 10 11 10 11 10 11 17 18 19 17 18 19 17 18 19 1 4 1 4 2 5 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-179.6474 0.2877 -179.8127 0.2038 179.6468 -0.286 179.8119 -0.2046 179.9976 -58.3399 58.3348 58.6414 -179.6961 -63.0214 -58.6463 63.0162 179.6908 88.9629 -88.9524 -150.0086 32.0761 -32.0652 150.0195 -60.1339 60.125 179.9954 178.6341 -61.1069 58.7635 61.0985 -178.6426 -58.7722 1.1158 -178.8172 179.2562 -0.6768 -1.1144 178.8163 -179.2548</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.457866"
                                 y3="-2.711981"
                                 z3="-0.282849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.455154"
                                 y3="2.713067"
                                 z3="-0.286409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.957626"
                                 y3="-0.001062"
                                 z3="0.467965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.656032"
                                 y3="-1.213552"
                                 z3="0.066131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.657142"
                                 y3="1.212962"
                                 z3="0.064475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.893398"
                                 y3="0.000511"
                                 z3="-0.607365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.696621"
                                 y3="-0.002198"
                                 z3="0.705443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.424984"
                                 y3="0.000435"
                                 z3="-0.331337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.197886"
                                 y3="-0.001216"
                                 z3="0.439329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.319741"
                                 y3="-1.190971"
                                 z3="-0.176979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.320794"
                                 y3="1.191344"
                                 z3="-0.178638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.277808"
                                 y3="-0.000488"
                                 z3="0.171633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.180856"
                                 y3="0.878558"
                                 z3="-1.225301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.179965"
                                 y3="-0.875646"
                                 z3="-1.22845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.419946"
                                 y3="-0.889864"
                                 z3="1.309366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.419504"
                                 y3="0.882616"
                                 z3="1.313314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.512086"
                                 y3="0.88478"
                                 z3="-0.124908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.512195"
                                 y3="-0.883248"
                                 z3="-0.13102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.763882"
                                 y3="-0.004445"
                                 z3="1.379102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H7Cl3N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.44729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7Cl3N2/c1-2-3-4-5(8)11-7(10)12-6(4)9/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,12,1,2,3,4,5/E:(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,11.2,12.2/rA:19ClClClN2N2CCC3CC3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s1s4s8;s2s5s8;s3s4s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8024425 0.4367955 0.2944479</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.10502 -0.09438 -0.02711 0.01976 0.02210 0.03303 0.07617 0.09684 0.10387 0.12227 0.13073 0.14853 0.16172 0.16819 0.17116 0.18510 0.18953 0.20940 0.21521 0.22382 0.23176 0.24783 0.25857 0.26834 0.28775 0.28930 0.30938 0.31185 0.33482 0.33931 0.34227 0.34805 0.37158 0.38569 0.39728 0.41555 0.45205 0.46811 0.47862 0.48512 0.51502 0.51638 0.52576 0.54458 0.56226 0.60309 0.60909 0.64375 0.65399 0.67142 0.68231 0.68890 0.70361 0.70831 0.71338 0.72262 0.76744 0.79940 0.80985 0.87194 0.89407 0.90417 0.93923 0.98408 1.02796 1.03551 1.03622 1.07872 1.09885 1.10492 1.13628 1.16927 1.18223 1.25289 1.36658 1.39962 1.45276 5.84233 5.85083 5.85903 5.86488 5.87170 5.87960 5.88116 5.89613 5.89865 8.76661 8.88672 8.91611 22.30057 22.39843 22.52281 22.52822 22.62960 22.64981 22.66904 31.48089 31.48789 217.66815 217.81066 217.84868</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="158">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dictRef="g:orbitalcoeff"
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                        <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">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="158">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="158">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   N  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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">0.74384 1.22401 0.97487 1.00896 1.09924 0.90279 1.80001 1.78711 1.80138 0.22671 0.22777 0.22723 0.89743 0.73362 0.90792 0.84370 0.58584 0.92650 0.74384 1.22401 0.97487 1.00895 1.09924 0.90278 1.80003 1.78709 1.80138 0.22671 0.22777 0.22723 0.89766 0.73338 0.90790 0.84415 0.58554 0.92645 0.74384 1.22400 0.97482 1.00919 1.10287 0.89493 1.78283 1.80466 1.80084 0.22805 0.22621 0.22731 0.67933 0.95873 0.90075 0.49916 0.92586 0.91413 1.15974 0.83032 0.88687 0.72455 0.96892 1.09396 0.86837 -0.05147 0.13647 0.26486 1.15974 0.83032 0.88687 0.72450 0.96912 1.09383 0.86831 -0.05114 0.13622 0.26478 1.17423 0.81417 0.71847 0.68797 0.84479 0.95007 0.89613 0.03823 0.23424 0.13686 1.17429 0.81429 0.72690 0.59869 0.86370 0.93072 0.86421 0.05377 0.21330 0.11846 1.17434 0.81394 0.75662 0.29341 0.92818 0.88137 0.79402 -0.15313 -0.25927 0.17724 1.17422 0.81436 0.72657 0.67747 0.87005 0.92675 0.92595 0.12513 0.22637 0.22886 1.17435 0.81394 0.75729 0.64438 0.88966 0.86849 0.82125 0.07472 0.08548 0.23897 1.17435 0.81394 0.75728 0.64455 0.88972 0.86845 0.82122 0.07504 0.08533 0.23898 1.17434 0.81432 0.77826 0.49410 0.85951 0.88082 0.82883 0.01570 0.31548 0.21917 0.50664 0.26438 0.50663 0.26434 0.51275 0.26402 0.51276 0.26404 0.51403 0.26648 0.51403 0.26651 0.51353 0.25544</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.7390 -0.0001 -0.4301</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7637</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.3464 -97.3527 -89.2177</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0011 -0.2987 0.0056</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2926 -4.7138 3.4212 -0.0011 -0.2987 0.0056</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-45.6070 0.0801 -0.7105 -28.1268 0.0008 -0.3509 -11.0174 0.0156 -2.4519 0.0140</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2837.9096 -1386.8960 -196.4376 -0.3361 -35.1739 -0.3224 0.4975 -37.6738 0.5268 -737.9711 -503.5443 -265.2883 0.1730 -9.5284 -0.0708</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.441053"
                                 y3="-2.802523"
                                 z3="-0.332009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.441355"
                                 y3="2.801852"
                                 z3="-0.32872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="4.055209"
                                 y3="-0.000574"
                                 z3="0.497965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.68605"
                                 y3="-1.204272"
                                 z3="0.057478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.685918"
                                 y3="1.203378"
                                 z3="0.058891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.906162"
                                 y3="-0.000255"
                                 z3="-0.601226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.729195"
                                 y3="-0.000934"
                                 z3="0.722019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.419566"
                                 y3="-0.000324"
                                 z3="-0.347073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.246553"
                                 y3="-0.000796"
                                 z3="0.445584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.363868"
                                 y3="-1.180194"
                                 z3="-0.192051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.36374"
                                 y3="1.179447"
                                 z3="-0.190684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.28598"
                                 y3="-0.000477"
                                 z3="0.169438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.178914"
                                 y3="0.892593"
                                 z3="-1.192118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.178849"
                                 y3="-0.892546"
                                 z3="-1.192985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.45516"
                                 y3="-0.890957"
                                 z3="1.319878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.455163"
                                 y3="0.888472"
                                 z3="1.320795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.547953"
                                 y3="0.893482"
                                 z3="-0.130676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.547921"
                                 y3="-0.894407"
                                 z3="-0.131728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.818122"
                                 y3="-0.001363"
                                 z3="1.390724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H7Cl3N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.44729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7Cl3N2/c1-2-3-4-5(8)11-7(10)12-6(4)9/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,12,1,2,3,4,5/E:(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,11.2,12.2/rA:19ClClClN2N2CCC3CC3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s1s4s8;s2s5s8;s3s4s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 5.604376 0.000000 5.362477 5.362471 0.000000 2.688992 4.552366 2.693665 0.000000 4.552368 2.688988 2.693664 2.407650 0.000000 3.173598 3.173598 6.061862 3.845457 3.845456 0.000000 3.767687 3.767476 6.788103 4.624287 4.624212 1.558320 0.000000 2.802321 2.802321 4.553867 2.459019 2.459018 1.508165 2.545062 0.000000 4.789170 4.788937 8.301927 6.065868 6.065788 2.563833 1.542333 3.908213 0.000000 1.816436 4.064942 3.936194 1.345738 2.737189 2.590891 3.434125 1.424743 4.801410 0.000000 4.064941 1.816434 3.936195 2.737189 1.345740 2.590888 3.434032 1.424741 4.801313 2.359641 0.000000 3.942033 3.942026 1.799472 1.349657 1.349652 4.262392 5.045526 2.754409 6.538367 2.284058 2.284057 0.000000 4.172987 2.722102 6.520615 4.571245 4.074130 1.104863 2.182915 2.146323 2.784841 3.429623 2.747770 4.752545 0.000000 2.721989 4.173058 6.520614 4.074098 4.571271 1.104862 2.182910 2.146323 2.784875 2.747729 3.429653 4.752545 1.785139 0.000000 3.231012 4.517757 6.622177 4.340673 4.808831 2.187554 1.106649 2.777696 2.183086 3.211932 3.809799 4.959323 3.093135 2.528009 0.000000 4.517947 3.230688 6.622115 4.808866 4.340521 2.187557 1.106648 2.777660 2.183087 3.809859 3.211768 4.959264 2.528055 3.093132 1.779430 0.000000 5.528798 4.532686 8.672308 6.580180 6.244447 2.828293 2.198852 4.229573 1.105736 5.331968 4.920376 6.898686 2.595959 3.151357 3.109359 2.546873 0.000000 4.532922 5.528564 8.672330 6.244534 6.580105 2.828219 2.198850 4.229547 1.105736 4.920466 5.331862 6.898697 3.151188 2.595915 2.546924 3.109359 1.787889 0.000000 5.474764 5.474541 8.918130 6.747503 6.747424 3.528084 2.193350 4.729401 1.104527 5.545074 5.544985 7.208316 3.799428 3.799411 2.525864 2.525920 1.785609 1.785608 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7586442 0.4221647 0.2828241</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= 150 150 150 150 150 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4851 NPrTT= 23275 LenC2= 4288 LenP2D= 13862.</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= 158 RedAO= T EigKep= 1.50D-03 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19.</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">-1759.55920101157</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.55331626894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005884742639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.81267928025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259363011318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.80691375881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005765521446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83184950082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024935742013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83843983004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006590329218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83857148758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131657544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83858037782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008890237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83867040471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090026895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83867060939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83867064312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83867081224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83867082710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83867082759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83867082761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.83867082762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1759.83867083</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.754734435138e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.100075249354e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.616457056861e+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=81000777.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95376 IEndB=       95376 NGot=   939524096 MDV=   860533080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533080 LenY=   860507675</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.47103984e+00 -4.12816805e-05 -1.69205703e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">17 17 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019249033 -0.040621774 -0.002986471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019231176 0.040619550 -0.003028771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040081178 -0.000013938 0.006855262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003746769 0.006237050 0.001166664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003739873 -0.006239567 0.001173352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007112877 0.000022102 -0.012369668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228774 -0.000022021 0.006845382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004889940 -0.000003073 -0.006614249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005853813 -0.000003598 0.003046107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031179948 0.035913699 0.005036137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031156009 -0.035919128 0.005093281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053761945 0.000014640 -0.009305270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002179625 -0.000065804 0.004832344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002149526 0.000052264 0.004838712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119308 0.000338380 -0.001166408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000111864 -0.000312983 -0.001167855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000691427 0.005359375 -0.003424915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000690408 -0.005342997 -0.003457483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002749909 -0.000012178 0.004633850</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053761945</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015617971</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85231257529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234735388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034778597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234553528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001818608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234859860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003063320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234861672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234862859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234863022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234863037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234863036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1759.85234863</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.754206429234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.062876224192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598147038572e+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=81000777.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95376 IEndB=       95376 NGot=   939524096 MDV=   860533080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533080 LenY=   860507675</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-100.737595 -100.737594 -100.728268 -14.059783 -14.059782 -10.057779 -10.043850 -10.043835 -9.984874 -9.932687 -9.918200 -9.899049 -9.216515 -9.216491 -9.207198 -7.042406 -7.042405 -7.033477 -7.028971 -7.028970 -7.027626 -7.027625 -7.019587 -7.017950 -0.981896 -0.892181 -0.840824 -0.798556 -0.792443 -0.763746 -0.715832 -0.653348 -0.618262 -0.608668 -0.550866 -0.539048 -0.482801 -0.451496 -0.435784 -0.432183 -0.413530 -0.412833 -0.390130 -0.369664 -0.359283 -0.353476 -0.334745 -0.320604 -0.308554 -0.303918 -0.300121 -0.298976 -0.295233 -0.289734 -0.287983 -0.260794 -0.251728 -0.113360 -0.104216 -0.071626 -0.021408 -0.020460 0.024916 0.072496 0.093106 0.102750 0.123390 0.125129 0.145495 0.154139 0.163603 0.164989 0.182367 0.186632 0.199325 0.213446 0.224943 0.229313 0.245821 0.258341 0.267626 0.282960 0.286005 0.298869 0.305737 0.328138 0.335985 0.341493 0.350368 0.369490 0.383825 0.386850 0.405351 0.445399 0.465383 0.477605 0.479352 0.510576 0.513395 0.521479 0.538127 0.559942 0.596367 0.601598 0.635894 0.649425 0.677219 0.679632 0.687325 0.701956 0.706530 0.712016 0.716614 0.762805 0.789276 0.803175 0.866145 0.891106 0.893992 0.934392 0.972949 1.019655 1.034864 1.035287 1.069180 1.090685 1.104174 1.120448 1.162061 1.177646 1.234254 1.358570 1.382354 1.445427 5.845192 5.852484 5.860510 5.868191 5.873489 5.883060 5.884598 5.894271 5.898650 8.723603 8.848258 8.865764 22.290581 22.392479 22.504681 22.525484 22.623380 22.637240 22.649075 31.469238 31.473143 217.612745 217.758867 217.782845</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">137.016747 137.016808 137.016787 22.044470 22.044576 15.957128 15.954826 15.956565 15.954634 15.956577 15.958958 15.957632 21.398307 21.398221 21.398169 20.478916 20.478935 20.478261 20.497164 20.497165 20.498442 20.498460 20.497258 20.499035 1.857168 2.160496 2.252737 2.831284 2.883724 2.050057 1.714238 1.840831 2.219622 1.851874 1.315973 1.551629 2.033378 1.211383 1.510034 1.181438 1.892890 2.206440 1.113342 1.561482 1.134080 1.492127 1.544350 1.332415 1.125842 2.372387 1.996099 2.351761 2.352572 2.437011 2.223593 1.931824 2.115091 1.972941 1.863606 3.015313 2.974836 2.928232 2.204549 1.020023 1.152806 1.178194 1.062746 1.526094 1.370296 1.587190 1.533730 0.915147 1.790624 1.334746 1.322104 1.228933 1.213390 1.717050 1.637614 1.258521 1.542726 1.424533 1.683132 1.608476 1.545907 2.084530 1.495509 1.643206 2.653952 2.240068 2.720853 1.962494 2.460489 2.385714 1.622346 2.530585 3.270919 2.256627 2.178065 3.437910 2.175456 2.953980 2.279815 2.378773 2.708241 2.798357 2.900447 3.200422 2.921274 2.869360 2.764196 3.009741 2.649989 3.002471 2.577706 2.567583 3.079399 2.851701 2.619483 3.044365 2.656681 2.927219 3.192094 2.579049 3.057989 2.709286 2.836591 3.432873 3.861218 3.004733 2.678366 3.417396 4.156486 3.657730 16.516727 16.514909 16.514916 16.581050 16.524569 16.548365 16.573879 16.527110 16.519691 34.819832 34.894288 34.917711 57.405801 57.402446 57.402325 57.412052 57.403375 57.373629 57.386068 80.070793 80.068958 561.847865 562.005929 562.038815</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.754206429234D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT576.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-26T12:24:30.000+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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl Cl N N C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.081081 0.081024 0.102490 0.117402 0.117440 -0.495155 -0.358341 0.593286 -0.695743 -0.368539 -0.368849 -0.380522 0.228981 0.229032 0.223235 0.223199 0.219487 0.219458 0.231034</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="52">-10.05778 -10.04385 -10.04383 -9.98487 -9.93269 -9.91820 -9.89905 -9.21651 -9.21649 -9.20720 -7.04241 -7.04240 -7.03348 -7.02897 -7.02897 -7.02763 -7.02762 -7.01959 -7.01795 -0.98190 -0.89218 -0.84082 -0.79856 -0.79244 -0.76375 -0.71583 -0.65335 -0.61826 -0.60867 -0.55087 -0.53905 -0.48280 -0.45150 -0.43578 -0.43218 -0.41353 -0.41283 -0.39013 -0.36966 -0.35928 -0.35348 -0.33474 -0.32060 -0.30855 -0.30392 -0.30012 -0.29898 -0.29523 -0.28973 -0.28798 -0.26079 -0.25173</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.11336 -0.10422 -0.07163 -0.02141 -0.02046 0.02492 0.07250 0.09311 0.10275 0.12339 0.12513 0.14549 0.15414 0.16360 0.16499 0.18237 0.18663 0.19932 0.21345 0.22494 0.22931 0.24582 0.25834 0.26763 0.28296 0.28600 0.29887 0.30574 0.32814 0.33599 0.34149 0.35037 0.36949 0.38382 0.38685 0.40535 0.44540 0.46538 0.47760 0.47935 0.51058 0.51340 0.52148 0.53813 0.55994 0.59637 0.60160 0.63589 0.64942 0.67722 0.67963 0.68732 0.70196 0.70653 0.71202 0.71661 0.76280 0.78928 0.80318 0.86615 0.89111 0.89399 0.93439 0.97295 1.01965 1.03486 1.03529 1.06918 1.09068 1.10417 1.12045 1.16206 1.17765 1.23425 1.35857 1.38235 1.44543 5.84519 5.85248 5.86051 5.86819 5.87349 5.88306 5.88460 5.89427 5.89865 8.72360 8.84826 8.86576 22.29058 22.39248 22.50468 22.52548 22.62338 22.63724 22.64908 31.46924 31.47314 217.61275 217.75887 217.78284</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="158">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-100.73759 -100.73759 -100.72827 -14.05978 -14.05978 -10.05778 -10.04385 -10.04383 -9.98487 -9.93269 -9.91820 -9.89905 -9.21651 -9.21649 -9.20720 -7.04241 -7.04240 -7.03348 -7.02897 -7.02897 -7.02763 -7.02762 -7.01959 -7.01795 -0.98190 -0.89218 -0.84082 -0.79856 -0.79244 -0.76375 -0.71583 -0.65335 -0.61826 -0.60867 -0.55087 -0.53905 -0.48280 -0.45150 -0.43578 -0.43218 -0.41353 -0.41283 -0.39013 -0.36966 -0.35928 -0.35348 -0.33474 -0.32060 -0.30855 -0.30392 -0.30012 -0.29898 -0.29523 -0.28973 -0.28798 -0.26079 -0.25173 -0.11336 -0.10422 -0.07163 -0.02141 -0.02046 0.02492 0.07250 0.09311 0.10275 0.12339 0.12513 0.14549 0.15414 0.16360 0.16499 0.18237 0.18663 0.19932 0.21345 0.22494 0.22931 0.24582 0.25834 0.26763 0.28296 0.28600 0.29887 0.30574 0.32814 0.33599 0.34149 0.35037 0.36949 0.38382 0.38685 0.40535 0.44540 0.46538 0.47760 0.47935 0.51058 0.51340 0.52148 0.53813 0.55994 0.59637 0.60160 0.63589 0.64942 0.67722 0.67963 0.68732 0.70196 0.70653 0.71202 0.71661 0.76280 0.78928 0.80318 0.86615 0.89111 0.89399 0.93439 0.97295 1.01965 1.03486 1.03529 1.06918 1.09068 1.10417 1.12045 1.16206 1.17765 1.23425 1.35857 1.38235 1.44543 5.84519 5.85248 5.86051 5.86819 5.87349 5.88306 5.88460 5.89427 5.89865 8.72360 8.84826 8.86576 22.29058 22.39248 22.50468 22.52548 22.62338 22.63724 22.64908 31.46924 31.47314 217.61275 217.75887 217.78284</array>
                        <matrix cols="158"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="158">0.74386 1.22398 0.97519 1.00935 1.09877 0.91284 1.79975 1.78568 1.80154 0.22718 0.22848 0.22758 0.88868 0.70771 0.90562 0.87407 0.62197 0.94818 0.74386 1.22398 0.97519 1.00935 1.09877 0.91284 1.79975 1.78567 1.80154 0.22718 0.22848 0.22758 0.88866 0.70769 0.90566 0.87404 0.62193 0.94824 0.74386 1.22397 0.97513 1.00952 1.10222 0.90420 1.78157 1.80441 1.80096 0.22872 0.22662 0.22762 0.65580 0.95087 0.89836 0.53796 0.94481 0.93365 1.15970 0.83035 0.88681 0.71393 0.97643 1.09911 0.87260 -0.06994 0.11430 0.25868 1.15970 0.83035 0.88681 0.71393 0.97640 1.09909 0.87265 -0.06998 0.11426 0.25877 1.17425 0.81417 0.72092 0.68685 0.82895 0.95705 0.89633 0.03716 0.22520 0.13504 1.17432 0.81429 0.72690 0.60915 0.85501 0.93334 0.85802 0.05659 0.20730 0.12162 1.17440 0.81394 0.75962 0.31676 0.92935 0.86850 0.78281 -0.15689 -0.29065 0.18749 1.17425 0.81439 0.72552 0.68651 0.86108 0.92193 0.92143 0.12576 0.22431 0.22630 1.17445 0.81395 0.75206 0.68923 0.88061 0.83426 0.80871 0.07935 0.08587 0.23153 1.17445 0.81395 0.75206 0.68923 0.88060 0.83425 0.80873 0.07932 0.08584 0.23157 1.17437 0.81434 0.76986 0.53139 0.83889 0.87869 0.82325 0.02193 0.30615 0.21086 0.50818 0.26284 0.50818 0.26284 0.51314 0.26505 0.51314 0.26505 0.51033 0.27311 0.51033 0.27311 0.51021 0.26046</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl Cl N N C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.019587 0.019590 0.049748 0.158035 0.158038 -0.475915 -0.356538 0.614675 -0.681478 -0.350018 -0.350014 -0.369719 0.228973 0.228972 0.221806 0.221810 0.216561 0.216558 0.229327</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.50859618e+00 2.78077165e-05 -1.47165170e-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">-3.8345 0.0001 -0.3741</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8527</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.2166 -98.7472 -89.6510</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0026 -0.6219 -0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3217 -5.2090 3.8873 0.0026 -0.6219 -0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.8474 0.1396 2.2491 -28.7888 0.0442 0.4587 -13.1666 0.0398 -0.9870 -0.0089</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2951.2139 -1469.1284 -204.7913 0.0450 -44.2140 0.0419 -0.3720 -43.2037 -0.3815 -765.1408 -521.6220 -280.4374 -0.1451 -10.2205 0.0150</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">-1759.8523486</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.034E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.47E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.9826592,-3.8727367,2.8900775,0.0018996,-0.4623543,-0.0038505</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H7Cl3N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5085962 0.0000278 -0.1471652</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.4410534"
                        y3="-2.80252296"
                        z3="-0.33200887">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000030772 -0.000036015 0.000014951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000031245 0.000035445 0.000014235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000399877 0.000000000 -0.000068239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000104828 0.000064653 0.000028561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000106180 -0.000063165 0.000026324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000076885 -0.000000214 0.000076991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000118126 0.000000418 -0.000032058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000062996 -0.000000828 -0.000057228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000072486 -0.000000217 0.000035542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000122320 0.000016789 -0.000039683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000122653 -0.000015263 -0.000035427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000464686 -0.000002440 0.000056999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003146 0.000031828 0.000006271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002696 -0.000031178 0.000006291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017383 -0.000013303 -0.000001174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017068 0.000013175 -0.000001133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016092 0.000060877 -0.000040014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016193 -0.000060694 -0.000039917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013014 0.000000130 0.000048708</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.44135508"
                        y3="2.80185224"
                        z3="-0.32872028"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="4.05520936"
                        y3="-0.00057365"
                        z3="0.49796452"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.68605025"
                        y3="-1.2042718"
                        z3="0.05747849"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.68591845"
                        y3="1.20337778"
                        z3="0.05889087"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.90616246"
                        y3="-0.00025525"
                        z3="-0.60122624"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.72919498"
                        y3="-0.00093398"
                        z3="0.72201921"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.41956644"
                        y3="-0.00032435"
                        z3="-0.34707279"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.24655262"
                        y3="-0.00079593"
                        z3="0.4455844"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.36386802"
                        y3="-1.18019375"
                        z3="-0.19205146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.36373997"
                        y3="1.17944678"
                        z3="-0.19068427"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28598047"
                        y3="-0.00047673"
                        z3="0.16943783"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.17891369"
                        y3="0.89259256"
                        z3="-1.19211763"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.17884852"
                        y3="-0.89254626"
                        z3="-1.19298484"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.45516005"
                        y3="-0.89095704"
                        z3="1.31987824"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.45516328"
                        y3="0.88847233"
                        z3="1.32079525"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.54795265"
                        y3="0.89348181"
                        z3="-0.13067646"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.54792085"
                        y3="-0.8944066"
                        z3="-0.13172776"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.81812248"
                        y3="-0.0013632"
                        z3="1.39072379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.44729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H7Cl3N2/c1-2-3-4-5(8)11-7(10)12-6(4)9/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,12,1,2,3,4,5/E:(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,11.2,12.2/rA:19ClClClN2N2CCC3CC3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s1s4s8;s2s5s8;s3s4s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249012</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H7Cl3N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.44105"
                        y3="-2.80252"
                        z3="-0.33201"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.44136"
                        y3="2.80185"
                        z3="-0.32872"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="4.05521"
                        y3="-0.00057"
                        z3="0.49797"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.68605"
                        y3="-1.20427"
                        z3="0.05748"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.68592"
                        y3="1.20338"
                        z3="0.05889"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.90616"
                        y3="-0.00026"
                        z3="-0.60123"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7292"
                        y3="-0.00093"
                        z3="0.72202"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.41957"
                        y3="-0.00032"
                        z3="-0.34707"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.24655"
                        y3="-0.0008"
                        z3="0.44558"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.36387"
                        y3="-1.18019"
                        z3="-0.19205"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.36374"
                        y3="1.17945"
                        z3="-0.19068"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28598"
                        y3="-0.00048"
                        z3="0.16944"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.17891"
                        y3="0.89259"
                        z3="-1.19212"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.17885"
                        y3="-0.89255"
                        z3="-1.19299"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.45516"
                        y3="-0.89096"
                        z3="1.31988"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.45516"
                        y3="0.88847"
                        z3="1.3208"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.54795"
                        y3="0.89348"
                        z3="-0.13068"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.54792"
                        y3="-0.89441"
                        z3="-0.13173"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.81812"
                        y3="-0.00136"
                        z3="1.39072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <formula concise="C7H7Cl3N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.44729999999993</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/C7H7Cl3N2/c1-2-3-4-5(8)11-7(10)12-6(4)9/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,12,1,2,3,4,5/E:(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,11.2,12.2/rA:19ClClClN2N2CCC3CC3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s1s4s8;s2s5s8;s3s4s5;s6;s6;s7;s7;s9;s9;s9;/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-29693.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=000249012-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">000249012</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">35 35 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 3 3 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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">0.000463 0.000099 0.003242 0.001333</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.054980e-07</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">950.6704498920</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.441053"
                                 y3="-2.802523"
                                 z3="-0.332009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.441355"
                                 y3="2.801852"
                                 z3="-0.32872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="4.055209"
                                 y3="-0.000574"
                                 z3="0.497965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.68605"
                                 y3="-1.204272"
                                 z3="0.057478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.685918"
                                 y3="1.203378"
                                 z3="0.058891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.906162"
                                 y3="-0.000255"
                                 z3="-0.601226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.729195"
                                 y3="-0.000934"
                                 z3="0.722019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.419566"
                                 y3="-0.000324"
                                 z3="-0.347073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.246553"
                                 y3="-0.000796"
                                 z3="0.445584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.363868"
                                 y3="-1.180194"
                                 z3="-0.192051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.36374"
                                 y3="1.179447"
                                 z3="-0.190684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.28598"
                                 y3="-0.000477"
                                 z3="0.169438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.178914"
                                 y3="0.892593"
                                 z3="-1.192118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.178849"
                                 y3="-0.892546"
                                 z3="-1.192985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.45516"
                                 y3="-0.890957"
                                 z3="1.319878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.455163"
                                 y3="0.888472"
                                 z3="1.320795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.547953"
                                 y3="0.893482"
                                 z3="-0.130676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.547921"
                                 y3="-0.894407"
                                 z3="-0.131728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.818122"
                                 y3="-0.001363"
                                 z3="1.390724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H7Cl3N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.44729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7Cl3N2/c1-2-3-4-5(8)11-7(10)12-6(4)9/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,12,1,2,3,4,5/E:(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,11.2,12.2/rA:19ClClClN2N2CCC3CC3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s1s4s8;s2s5s8;s3s4s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 5.604376 0.000000 5.362476 5.362470 0.000000 2.688991 4.552365 2.693665 0.000000 4.552368 2.688987 2.693664 2.407650 0.000000 3.173599 3.173598 6.061862 3.845456 3.845455 0.000000 3.767688 3.767476 6.788103 4.624286 4.624211 1.558320 0.000000 2.802322 2.802321 4.553867 2.459018 2.459018 1.508165 2.545063 0.000000 4.789171 4.788937 8.301927 6.065868 6.065788 2.563833 1.542333 3.908214 0.000000 1.816435 4.064942 3.936194 1.345738 2.737189 2.590891 3.434125 1.424743 4.801410 0.000000 4.064942 1.816433 3.936195 2.737189 1.345740 2.590887 3.434032 1.424740 4.801314 2.359641 0.000000 3.942032 3.942026 1.799472 1.349657 1.349653 4.262391 5.045525 2.754408 6.538367 2.284058 2.284057 0.000000 4.172988 2.722102 6.520615 4.571245 4.074130 1.104864 2.182916 2.146324 2.784842 3.429624 2.747771 4.752545 0.000000 2.721989 4.173058 6.520614 4.074098 4.571271 1.104862 2.182909 2.146323 2.784875 2.747730 3.429653 4.752545 1.785139 0.000000 3.231013 4.517757 6.622177 4.340673 4.808831 2.187553 1.106649 2.777696 2.183086 3.211932 3.809799 4.959322 3.093135 2.528009 0.000000 4.517947 3.230688 6.622114 4.808866 4.340521 2.187556 1.106648 2.777660 2.183087 3.809858 3.211767 4.959263 2.528055 3.093132 1.779429 0.000000 5.528799 4.532686 8.672308 6.580180 6.244447 2.828293 2.198852 4.229574 1.105735 5.331968 4.920377 6.898686 2.595959 3.151357 3.109359 2.546873 0.000000 4.532922 5.528564 8.672329 6.244534 6.580105 2.828220 2.198850 4.229548 1.105736 4.920466 5.331863 6.898697 3.151189 2.595914 2.546924 3.109360 1.787889 0.000000 5.474764 5.474540 8.918129 6.747502 6.747423 3.528084 2.193350 4.729401 1.104528 5.545073 5.544985 7.208315 3.799427 3.799411 2.525863 2.525920 1.785608 1.785608 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H7Cl3N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.597614"
                                 y3="2.802238"
                                 z3="-0.305761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.597809"
                                 y3="-2.802138"
                                 z3="-0.3058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.923997"
                                 y3="-0.000117"
                                 z3="0.370982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.541375"
                                 y3="1.203797"
                                 z3="0.011074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.541289"
                                 y3="-1.203854"
                                 z3="0.011058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.070944"
                                 y3="0.000102"
                                 z3="-0.52726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.849046"
                                 y3="-0.000022"
                                 z3="0.822895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.576647"
                                 y3="0.000049"
                                 z3="-0.323207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.374836"
                                 y3="-0.000025"
                                 z3="0.597606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.211554"
                                 y3="1.179842"
                                 z3="-0.193897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.211471"
                                 y3="-1.1798"
                                 z3="-0.193931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.144728"
                                 y3="-0.000053"
                                 z3="0.102094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.3634"
                                 y3="-0.892399"
                                 z3="-1.109184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.363363"
                                 y3="0.89274"
                                 z3="-1.10899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.555074"
                                 y3="0.88965"
                                 z3="1.411738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.555048"
                                 y3="-0.889779"
                                 z3="1.411595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.695431"
                                 y3="-0.893966"
                                 z3="0.031268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.695434"
                                 y3="0.893923"
                                 z3="0.03128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.914322"
                                 y3="-0.000032"
                                 z3="1.56142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H7Cl3N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.44729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7Cl3N2/c1-2-3-4-5(8)11-7(10)12-6(4)9/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,12,1,2,3,4,5/E:(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,11.2,12.2/rA:19ClClClN2N2CCC3CC3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s1s4s8;s2s5s8;s3s4s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7586442 0.4221648 0.2828241</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= 4851 NPrTT= 23275 LenC2= 4288 LenP2D= 13862.</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= 158 RedAO= T EigKep= 1.50D-03 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 150 150 150 150 150 MxSgAt= 19 MxSgA2= 19.</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">-1759.59553734534</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.57236938687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023167958470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.82452564261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252156255739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.81081327730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013712365313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.84470569033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033892413030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85200346598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007297775647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85217260140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169135425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85218313410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010532696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234027631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157142215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234023156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234051182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000280261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234067998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234071435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234071538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234071541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1759.85234071544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1759.85234072</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.754206491099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.062876396815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598147115108e+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=81001033.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95632 IEndB=       95632 NGot=   939524096 MDV=   860532824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860532824 LenY=   860507419</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=  12561 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 939523744 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=80911332.</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= 12561 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 9.59D-15 1.67D-09 XBig12= 2.86D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 9.59D-15 1.67D-09 XBig12= 7.60D+01 1.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 9.59D-15 1.67D-09 XBig12= 6.31D-01 1.92D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 9.59D-15 1.67D-09 XBig12= 1.25D-03 5.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 9.59D-15 1.67D-09 XBig12= 4.48D-07 7.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 9.59D-15 1.67D-09 XBig12= 9.55D-11 1.30D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.59D-15 1.67D-09 XBig12= 2.30D-14 1.80D-08.</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 289 with 60 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 120.12 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">165.827 0.000 133.001 -7.502 0.000 61.530</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">285.444 0.000 277.831 -24.224 0.001 95.275</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">PT655.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-26T12:27:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-100.73759 -100.73759 -100.72827 -14.05978 -14.05978 -10.05778 -10.04385 -10.04383 -9.98487 -9.93268 -9.91820 -9.89905 -9.21651 -9.21649 -9.20720 -7.04241 -7.04240 -7.03348 -7.02897 -7.02897 -7.02763 -7.02763 -7.01959 -7.01795 -0.98190 -0.89218 -0.84082 -0.79856 -0.79244 -0.76374 -0.71583 -0.65335 -0.61826 -0.60867 -0.55087 -0.53905 -0.48280 -0.45150 -0.43578 -0.43218 -0.41353 -0.41283 -0.39013 -0.36966 -0.35928 -0.35348 -0.33474 -0.32060 -0.30855 -0.30392 -0.30012 -0.29898 -0.29523 -0.28973 -0.28798 -0.26079 -0.25173</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.11336 -0.10421 -0.07163 -0.02141 -0.02046 0.02492 0.07250 0.09311 0.10275 0.12339 0.12513 0.14550 0.15414 0.16360 0.16499 0.18237 0.18663 0.19933 0.21345 0.22495 0.22931 0.24582 0.25834 0.26763 0.28296 0.28600 0.29887 0.30575 0.32815 0.33597 0.34150 0.35037 0.36949 0.38383 0.38685 0.40536 0.44540 0.46538 0.47761 0.47935 0.51059 0.51339 0.52148 0.53813 0.55994 0.59637 0.60160 0.63590 0.64944 0.67722 0.67963 0.68733 0.70196 0.70655 0.71201 0.71662 0.76281 0.78928 0.80319 0.86615 0.89110 0.89398 0.93439 0.97295 1.01965 1.03488 1.03528 1.06919 1.09069 1.10417 1.12045 1.16207 1.17765 1.23425 1.35858 1.38236 1.44541 5.84520 5.85250 5.86052 5.86819 5.87349 5.88307 5.88460 5.89427 5.89866 8.72361 8.84826 8.86577 22.29058 22.39248 22.50468 22.52549 22.62338 22.63724 22.64908 31.46924 31.47314 217.61275 217.75887 217.78285</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl Cl N N C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">0.019593 0.019597 0.049750 0.158050 0.158052 -0.475915 -0.356566 0.614765 -0.681470 -0.350061 -0.350058 -0.369732 0.228966 0.228965 0.221808 0.221813 0.216558 0.216556 0.229332</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl Cl N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.019593 0.019597 0.049750 0.158050 0.158052 -0.017984 0.087055 0.614765 -0.019025 -0.350061 -0.350058 -0.369732</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.51268591e+00 3.20584153e-05 -9.64146062e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65827190e+02 2.19305030e-04 1.33000700e+02 -7.50230344e+00 6.36930567e-05 6.15299101e+01</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">-8.9416 -1.3536 0.0012 0.0013 0.0021 5.4433 42.5974 46.6914 88.0107</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="51">42.5966 46.5754 88.0017 117.7911 159.0701 191.4202 195.1551 199.9052 227.5137 280.7050 303.1571 345.9177 376.0396 409.8916 459.3430 517.5726 572.7944 637.2715 706.8179 723.1856 754.9257 770.5678 802.0234 872.7794 887.4957 1046.6566 1072.6419 1077.1963 1088.5849 1189.6062 1212.0216 1248.6070 1274.8590 1281.0466 1295.9010 1329.2697 1337.8432 1393.6628 1440.5732 1462.0659 1474.6553 1478.4606 1485.3326 1524.6824 2981.2279 2992.9852 3012.4282 3040.3092 3072.1860 3083.5768 3085.1125</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">7.3270 4.2498 1.5882 7.8352 7.1697 21.7335 14.6555 14.2477 1.1836 3.9427 2.6499 29.0618 5.8114 13.7822 8.7479 5.6365 12.3910 9.4768 6.5957 2.3611 1.6610 11.6686 10.1314 1.2885 2.0362 3.6711 5.3743 1.5483 2.0874 11.9385 2.1558 4.2163 2.3097 1.3026 1.3457 5.2296 1.6111 1.2089 7.1531 1.1092 1.0554 1.0459 1.0780 10.2739 1.0357 1.0596 1.0594 1.1011 1.1019 1.0992 1.1030</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0078 0.0054 0.0072 0.0641 0.1069 0.4692 0.3289 0.3355 0.0361 0.1830 0.1435 2.0489 0.4842 1.3643 1.0875 0.8896 2.3953 2.2676 1.9415 0.7275 0.5577 4.0822 3.8397 0.5783 0.9450 2.3695 3.6432 1.0585 1.4574 9.9542 1.8659 3.8729 2.2117 1.2594 1.3315 5.4444 1.6990 1.3835 8.7461 1.3969 1.3523 1.3470 1.4013 14.0717 5.4233 5.5923 5.6641 5.9969 6.1276 6.1582 6.1853</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">0.2557 0.0074 0.0708 0.5933 0.6299 0.0258 0.0077 0.3086 0.1264 0.4236 1.0903 0.5979 3.5683 6.9169 10.3437 0.1016 0.0055 2.4543 32.0907 35.5199 75.5466 25.7924 77.4642 10.1647 3.3874 7.3733 25.0972 60.2592 37.1814 50.1417 29.6796 11.9751 0.1420 3.2944 1.1875 303.4846 56.0747 9.1869 330.8952 15.3804 3.3113 6.4435 20.4810 195.5213 34.3102 10.0304 25.3738 1.0660 4.4042 37.2239 47.1420</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">17 17 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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               <property>
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</module>
