<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035550</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.4988"
                        y3="1.0225"
                        z3="-0.6996"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.5905"
                        y3="-1.7822"
                        z3="0.0697"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.6955"
                        y3="0.2083"
                        z3="1.9818"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.7797"
                        y3="-1.4876"
                        z3="1.5866"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="1.8213"
                        y3="-2.9787"
                        z3="0.0874"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="3.8771"
                        y3="-1.5402"
                        z3="-1.3379"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.2094"
                        y3="-0.8883"
                        z3="-1.5943"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.4430"
                        y3="0.7742"
                        z3="-0.0943"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.6257"
                        y3="-0.3261"
                        z3="-0.0044"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.5110"
                        y3="2.0700"
                        z3="-0.0613"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.6430"
                        y3="0.9728"
                        z3="0.0302"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2114"
                        y3="-0.4545"
                        z3="-0.2341"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0593"
                        y3="0.8415"
                        z3="-0.0520"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6647"
                        y3="-0.2525"
                        z3="0.2465"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9603"
                        y3="-0.1834"
                        z3="0.0342"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.8530"
                        y3="2.0576"
                        z3="-0.0188"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.7661"
                        y3="-1.4365"
                        z3="0.0871"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.5355"
                        y3="3.3829"
                        z3="-0.0268"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.7529"
                        y3="-1.2539"
                        z3="0.3614"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.9337"
                        y3="1.6586"
                        z3="-0.1667"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5271"
                        y3="-0.1400"
                        z3="-2.1278"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2036"
                        y3="3.4668"
                        z3="0.8356"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.1252"
                        y3="3.4927"
                        z3="-0.9419"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.8126"
                        y3="4.2034"
                        z3="0.0186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
               </bondArray>
               <formula concise="C 7 H 6 Cl 6 N 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.8191</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/C7H6Cl6N4O/c1-2-14-3(6(8,9)10)16-5(15-2)17-4(18)7(11,12)13/h4,17-18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,12,13,17,14,4,5,6,1,2,3,11,10,9,8,7/E:(8,9,10)(11,12,13)/CRV:2.3,3.3,5.3,14.2,15.2,16.2/rA:24ClClClClClClONN2N2N2CC3CC3C3CCHHHHHH/rB:;;;;;;;;;;s7s8;s8s9s10;s1s2s3s12;s9s11;s10s11;s4s5s6s15;s16;s12;s8;s7;s18;s18;s18;/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-6782.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=000035550.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035550</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 35 35 35 35 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 3 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">14 14 14 17 17 17 12 21 12 13 20 13 15 13 16 15 16 14 19 17 18 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.7934 1.7968 1.7957 1.8107 1.8086 1.8099 1.4277 0.9724 1.4559 1.386 1.014 1.3545 1.3428 1.3545 1.3427 1.3427 1.3429 1.544 1.0972 1.4908 1.4907 1.0941 1.0942 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">12 12 12 13 13 13 15 7 7 7 8 8 14 8 8 9 1 1 1 2 2 3 9 9 11 10 10 11 4 4 4 5 5 6 16 16 16 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">21 13 20 20 15 16 16 8 14 19 14 19 19 9 10 10 2 3 12 3 12 12 11 17 17 11 18 18 5 6 15 6 15 15 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">106.7641 124.8074 118.2821 116.2927 114.3328 114.3452 113.3659 110.3143 109.7324 107.1647 110.8842 110.0114 108.6456 117.6514 117.6582 124.6905 108.2828 108.6253 111.5044 107.7415 110.0589 110.5192 126.6397 116.6752 116.6851 126.626 116.6923 116.6817 105.559 107.8659 110.8361 105.78 115.7472 110.6113 110.0903 109.9041 111.3376 108.8093 108.2482 108.3872</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">21 21 21 13 13 13 20 20 20 12 12 20 20 15 15 13 13 16 16 13 13 16 16 15 15 7 7 7 8 8 8 19 19 19 9 9 9 11 11 11 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 13 13 16 16 15 15 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">8 14 19 7 14 19 7 14 19 9 10 9 10 8 10 11 17 8 9 11 18 9 17 10 18 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-54.2619 68.1921 -174.0146 -78.3311 159.8941 39.6861 92.302 -29.4729 -149.6809 -6.8535 173.1428 -177.6543 2.342 179.9779 -0.0181 0.0272 -179.9829 -179.9881 0.0079 -0.0046 179.9964 -0.0241 179.986 0.0117 -179.9892 -62.1073 58.079 176.9628 60.0076 -179.8061 -60.9223 -178.9748 -58.7884 60.0954 -119.9962 0.1483 120.4102 59.9947 -179.8608 -59.5989 124.9131 -115.2487 4.8577 -55.086 64.7522 -175.1414</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 49218 LenC2= 8240 LenP2D= 24318.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 240 RedAO= T EigKep= 2.22D-03 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 120</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="66">0.00325 0.00794 0.00849 0.00890 0.01152 0.01293 0.01642 0.01654 0.01921 0.02319 0.02429 0.02450 0.04786 0.05382 0.06133 0.07280 0.07456 0.07971 0.08433 0.09151 0.11019 0.11791 0.15318 0.16000 0.16037 0.16061 0.16296 0.16856 0.18891 0.21216 0.22070 0.24019 0.25000 0.25000 0.25000 0.25000 0.25009 0.25031 0.25063 0.25142 0.25292 0.25366 0.25491 0.25613 0.26141 0.26383 0.26968 0.30249 0.30894 0.33620 0.33972 0.34305 0.34331 0.34490 0.34630 0.38646 0.41923 0.45416 0.48413 0.50554 0.51403 0.53092 0.54396 0.56172 0.56548 0.57652</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.39296941D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00264444 0.00000470 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000287 0.00000083 0.00000083</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="110">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="110">3.59246 3.47379 3.49968 3.52680 3.48463 3.52052 2.73913 1.87978 2.74430 2.59808 1.93550 2.59808 2.55584 2.59711 2.57920 2.57096 2.60178 2.94728 2.08289 2.90191 2.83571 2.08629 2.08824 2.07720 1.91909 2.14981 2.10114 2.03110 1.99379 2.01228 2.01108 1.98477 1.93322 1.82783 1.92489 1.88587 1.90283 2.06479 2.03545 2.18289 1.89633 1.89823 1.88874 1.91323 1.93557 1.93089 2.20194 2.06129 2.01994 2.16438 2.06952 2.04927 1.89805 1.90109 1.89490 1.89783 1.96854 1.90249 1.92036 1.91854 1.92946 1.86021 1.92133 1.91275 -1.14274 1.03656 3.08548 -1.78287 2.31656 0.23824 1.30575 -0.87801 -2.95633 -0.07665 3.07456 3.11595 -0.01603 -3.13529 -0.00420 0.00198 3.13752 3.13321 0.00195 0.00285 3.13909 0.00219 -3.13348 -0.00477 -3.14106 -1.11709 0.96130 3.08814 1.09574 -3.10905 -0.98221 -3.11947 -1.04109 1.08576 -2.07793 0.02683 2.13657 1.05824 -3.12018 -1.01045 2.19361 -2.04615 0.06775 -0.95298 1.09045 -3.07884</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">0.00003 0.00035 -0.00001 0.00008 0.00027 0.00008 -0.00020 0.00011 0.00018 0.00001 -0.00003 0.00025 0.00001 0.00024 0.00016 0.00010 0.00019 0.00044 -0.00016 0.00023 0.00005 0.00004 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00004 0.00000 -0.00004 0.00006 0.00008 0.00010 -0.00015 0.00002 -0.00007 0.00001 0.00003 -0.00003 0.00000 -0.00015 -0.00008 0.00028 -0.00006 -0.00010 0.00010 0.00001 0.00010 -0.00011 -0.00003 -0.00003 0.00006 -0.00002 -0.00005 0.00001 0.00000 0.00006 0.00000 0.00002 -0.00005 -0.00001 -0.00002 0.00002 0.00005 -0.00013 0.00003 0.00001 0.00015 -0.00006 -0.00004 0.00012 -0.00009 -0.00007 -0.00001 -0.00010 0.00002 -0.00006 -0.00005 0.00004 -0.00001 -0.00007 0.00006 -0.00003 -0.00001 0.00006 -0.00003 0.00002 0.00004 -0.00003 -0.00003 -0.00011 -0.00018 0.00015 0.00008 0.00001 0.00008 0.00001 -0.00006 -0.00001 0.00001 0.00005 -0.00006 -0.00004 -0.00001 -0.00003 -0.00007 -0.00005 0.00004 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="110">0.00028 0.00028 0.00111 0.00029 -0.00001 0.00037 0.00022 0.00005 -0.00007 0.00003 0.00000 0.00020 -0.00007 0.00004 0.00014 0.00004 0.00026 -0.00009 -0.00004 0.00045 -0.00006 0.00004 0.00008 -0.00006 -0.00021 -0.00017 0.00022 -0.00005 -0.00008 -0.00007 -0.00005 0.00044 0.00004 -0.00081 0.00030 0.00001 -0.00005 -0.00003 -0.00006 0.00010 -0.00018 -0.00015 0.00047 -0.00039 0.00026 -0.00001 0.00012 0.00004 -0.00016 -0.00001 -0.00004 0.00005 0.00006 -0.00016 -0.00002 0.00000 0.00012 -0.00002 0.00006 -0.00015 0.00002 -0.00034 0.00030 0.00010 0.00239 0.00316 0.00266 0.00259 0.00196 0.00185 0.00271 0.00208 0.00197 0.00043 -0.00190 0.00031 -0.00203 -0.00149 0.00106 -0.00026 -0.00087 0.00156 -0.00095 0.00002 0.00090 -0.00055 0.00004 0.00068 -0.00020 -0.00082 -0.00060 -0.00092 0.00001 0.00023 -0.00009 0.00016 0.00038 0.00007 0.00009 0.00023 0.00030 -0.00045 -0.00031 -0.00024 0.00057 0.00011 0.00015 0.00140 0.00094 0.00098</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="110">-0.00092 0.00080 -0.00156 -0.00025 0.00086 -0.00032 -0.00070 0.00011 0.00041 0.00006 -0.00009 0.00008 0.00008 0.00031 0.00007 0.00006 -0.00018 0.00123 -0.00032 -0.00024 0.00020 0.00000 -0.00013 0.00010 0.00048 -0.00008 -0.00035 0.00032 0.00004 0.00006 0.00017 0.00034 0.00114 -0.00055 0.00004 -0.00083 -0.00025 0.00010 0.00001 -0.00012 -0.00034 0.00061 0.00048 0.00014 -0.00114 0.00027 -0.00007 0.00019 -0.00013 -0.00007 -0.00007 0.00014 -0.00013 -0.00006 0.00007 0.00011 -0.00002 0.00002 -0.00002 -0.00007 -0.00001 0.00022 -0.00026 0.00014 -0.00518 -0.00396 -0.00399 0.00244 0.00063 0.00141 -0.00038 -0.00218 -0.00140 -0.00267 -0.00153 0.00005 0.00120 0.00096 -0.00029 0.00035 -0.00129 -0.00069 0.00053 -0.00086 0.00097 -0.00065 0.00096 0.00091 -0.00089 -0.00047 -0.00126 -0.00167 0.00085 0.00006 -0.00035 -0.00029 -0.00108 -0.00149 -0.00021 -0.00033 -0.00019 -0.00168 -0.00181 -0.00166 -0.00351 -0.00329 -0.00316 -0.00180 -0.00158 -0.00145</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">-0.00064 0.00107 -0.00046 0.00004 0.00086 0.00005 -0.00049 0.00016 0.00035 0.00009 -0.00008 0.00028 0.00001 0.00035 0.00021 0.00010 0.00008 0.00114 -0.00036 0.00022 0.00014 0.00004 -0.00005 0.00004 0.00027 -0.00025 -0.00014 0.00027 -0.00005 -0.00002 0.00012 0.00078 0.00118 -0.00136 0.00033 -0.00082 -0.00030 0.00008 -0.00005 -0.00002 -0.00052 0.00046 0.00094 -0.00024 -0.00087 0.00026 0.00005 0.00023 -0.00029 -0.00008 -0.00011 0.00019 -0.00007 -0.00021 0.00005 0.00011 0.00011 0.00000 0.00004 -0.00022 0.00001 -0.00011 0.00004 0.00024 -0.00279 -0.00080 -0.00134 0.00503 0.00260 0.00326 0.00233 -0.00010 0.00057 -0.00224 -0.00343 0.00036 -0.00083 -0.00053 0.00078 0.00009 -0.00216 0.00087 -0.00042 -0.00085 0.00187 -0.00120 0.00100 0.00159 -0.00110 -0.00129 -0.00186 -0.00258 0.00086 0.00029 -0.00044 -0.00013 -0.00070 -0.00143 -0.00011 -0.00010 0.00011 -0.00213 -0.00212 -0.00190 -0.00293 -0.00317 -0.00301 -0.00040 -0.00064 -0.00047</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">3.59182 3.47487 3.49922 3.52684 3.48549 3.52058 2.73865 1.87993 2.74464 2.59817 1.93542 2.59836 2.55585 2.59746 2.57941 2.57106 2.60185 2.94842 2.08252 2.90212 2.83586 2.08633 2.08819 2.07724 1.91936 2.14956 2.10101 2.03137 1.99374 2.01227 2.01120 1.98555 1.93440 1.82647 1.92523 1.88505 1.90253 2.06487 2.03541 2.18287 1.89580 1.89869 1.88969 1.91298 1.93470 1.93115 2.20198 2.06152 2.01965 2.16430 2.06942 2.04946 1.89798 1.90088 1.89495 1.89794 1.96865 1.90249 1.92039 1.91832 1.92947 1.86010 1.92137 1.91299 -1.14553 1.03577 3.08415 -1.77784 2.31915 0.24150 1.30808 -0.87811 -2.95576 -0.07889 3.07112 3.11631 -0.01686 -3.13582 -0.00342 0.00207 3.13536 3.13407 0.00154 0.00200 3.14095 0.00099 -3.13248 -0.00318 3.14102 -1.11838 0.95944 3.08556 1.09660 -3.10876 -0.98265 -3.11961 -1.04178 1.08433 -2.07805 0.02673 2.13668 1.05611 -3.12230 -1.01235 2.19068 -2.04932 0.06474 -0.95338 1.08981 -3.07931</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">0.000436 0.000104 0.009250 0.002644</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.112534e-06</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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">14 14 14 17 17 17 12 21 12 13 20 13 15 13 16 15 16 14 19 17 18 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.901 1.8383 1.852 1.8663 1.844 1.863 1.4495 0.9947 1.4522 1.3748 1.0242 1.3748 1.3525 1.3743 1.3649 1.3605 1.3768 1.5596 1.1022 1.5356 1.5006 1.104 1.1051 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">12 12 12 13 13 13 15 7 7 7 8 8 14 8 8 9 1 1 1 2 2 3 9 9 11 10 10 11 4 4 4 5 5 6 16 16 16 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">21 13 20 20 15 16 16 8 14 19 14 19 19 9 10 10 2 3 12 3 12 12 11 17 17 11 18 18 5 6 15 6 15 15 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">109.9558 123.175 120.3867 116.3736 114.2356 115.2954 115.2263 113.7192 110.7653 104.7267 110.2883 108.0527 109.0241 118.304 116.623 125.0705 108.6514 108.7604 108.217 109.6198 110.9001 110.6316 126.1616 118.1033 115.7342 124.0098 118.575 117.4145 108.7501 108.9247 108.5696 108.7377 112.7892 109.0049 110.0283 109.9243 110.5498 106.582 110.0841 109.5924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0002|-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 =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">21 21 21 13 13 13 20 20 20 12 12 20 20 15 15 13 13 16 16 13 13 16 16 15 15 7 7 7 8 8 8 19 19 19 9 9 9 11 11 11 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 13 13 16 16 15 15 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">8 14 19 7 14 19 7 14 19 9 10 9 10 8 10 11 17 8 9 11 18 9 17 10 18 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-65.4744 59.3906 176.7853 -102.1508 132.7291 13.6502 74.814 -50.3062 -169.3851 -4.3915 176.1591 178.5309 -0.9185 -179.6391 -0.2406 0.1134 179.7668 179.5196 0.1119 0.1631 179.8564 0.1255 -179.5351 -0.2731 180.0303 -64.0045 55.0784 176.9374 62.7815 -178.1357 -56.2766 -178.7327 -59.6498 62.2092 -119.0568 1.5372 122.4164 60.6326 -178.7734 -57.8942 125.6846 -117.2356 3.882 -54.6018 62.4779</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.4988"
                                 y3="1.0225"
                                 z3="-0.6996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.5905"
                                 y3="-1.7822"
                                 z3="0.0697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.6955"
                                 y3="0.2083"
                                 z3="1.9818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.7797"
                                 y3="-1.4876"
                                 z3="1.5866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="1.8213"
                                 y3="-2.9787"
                                 z3="0.0874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="3.8771"
                                 y3="-1.5402"
                                 z3="-1.3379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.2094"
                                 y3="-0.8883"
                                 z3="-1.5943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.4430"
                                 y3="0.7742"
                                 z3="-0.0943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.6257"
                                 y3="-0.3261"
                                 z3="-0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.5110"
                                 y3="2.0700"
                                 z3="-0.0613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.6430"
                                 y3="0.9728"
                                 z3="0.0302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2114"
                                 y3="-0.4545"
                                 z3="-0.2341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0593"
                                 y3="0.8415"
                                 z3="-0.0520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.6647"
                                 y3="-0.2525"
                                 z3="0.2465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9603"
                                 y3="-0.1834"
                                 z3="0.0342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.8530"
                                 y3="2.0576"
                                 z3="-0.0188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.7661"
                                 y3="-1.4365"
                                 z3="0.0871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.5355"
                                 y3="3.3829"
                                 z3="-0.0268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.7529"
                                 y3="-1.2539"
                                 z3="0.3614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.9337"
                                 y3="1.6586"
                                 z3="-0.1667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.5271"
                                 y3="-0.1400"
                                 z3="-2.1278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.2036"
                                 y3="3.4668"
                                 z3="0.8356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.1252"
                                 y3="3.4927"
                                 z3="-0.9419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.8126"
                                 y3="4.2034"
                                 z3="0.0186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 6 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.8191</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl6N4O/c1-2-14-3(6(8,9)10)16-5(15-2)17-4(18)7(11,12)13/h4,17-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,12,13,17,14,4,5,6,1,2,3,11,10,9,8,7/E:(8,9,10)(11,12,13)/CRV:2.3,3.3,5.3,14.2,15.2,16.2/rA:24ClClClClClClONN2N2N2CC3CC3C3CCHHHHHH/rB:;;;;;;;;;;s7s8;s8s9s10;s1s2s3s12;s9s11;s10s11;s4s5s6s15;s16;s12;s8;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.909738 0.000000 2.915153 2.901593 0.000000 8.947674 8.511640 7.675342 0.000000 7.521478 6.522508 6.646864 2.882067 0.000000 8.782401 8.587209 8.451150 2.926594 2.885667 0.000000 3.113358 3.039340 4.024862 6.807834 4.841945 6.126679 0.000000 3.125053 4.058181 3.115155 5.934455 4.977241 5.933503 2.366701 0.000000 5.344392 5.416130 4.785744 3.718613 2.911043 3.718046 3.298734 2.344837 0.000000 5.157788 6.393896 5.033371 5.104556 5.218081 5.098419 4.301419 2.344846 2.399518 0.000000 7.179163 7.740485 6.676061 3.125386 4.036436 3.116066 5.445042 4.092718 2.399549 2.399509 0.000000 2.762321 2.741386 2.748103 6.346300 4.768398 6.282273 1.427701 1.455914 2.849278 3.716776 5.066778 0.000000 4.490134 5.237403 4.214171 4.779920 4.260284 4.777162 3.161302 1.385981 1.354541 1.354452 2.706736 2.518792 0.000000 1.793447 1.796760 1.795704 7.664231 6.128105 7.813273 2.431190 2.471074 4.298360 4.788029 6.429248 1.543976 3.779530 0.000000 6.611553 6.743174 5.994552 2.724170 2.799259 2.719869 4.531589 3.537790 1.342762 2.680933 1.342719 4.189100 2.266414 5.629429 0.000000 6.471498 7.501372 6.181275 4.342571 5.037519 4.333725 5.259622 3.537857 2.681138 1.342730 1.342867 4.782923 2.266471 5.987651 2.244193 0.000000 7.710016 7.364739 6.931633 1.810662 1.808598 1.809889 5.280457 4.757796 2.413021 4.171695 2.413114 5.083601 3.632013 6.540830 1.490762 3.612991 0.000000 7.450203 8.801559 7.275845 5.279476 6.402584 5.268376 6.573757 4.757976 4.171872 2.413192 2.413170 6.107509 3.632126 7.192587 3.612904 1.490735 4.826258 0.000000 3.721248 2.901062 2.921886 5.671454 3.978054 5.887825 2.041279 2.101640 2.579217 4.043789 4.938808 1.097216 2.725781 2.161246 3.878258 4.910509 4.530998 6.327795 0.000000 2.695987 4.353570 3.134224 6.753930 5.972365 6.735683 2.932704 1.013998 3.242823 2.481314 4.631984 2.132335 2.047971 2.611398 4.312373 3.810534 5.633132 4.792341 2.965507 0.000000 2.697918 3.432703 4.286640 7.442346 5.645698 6.602899 0.972373 2.479144 3.805734 4.287724 5.711849 1.945424 3.370805 2.635164 4.981253 5.335035 5.882573 6.515746 2.834833 2.726353 0.000000 8.225473 9.427969 7.715515 5.044004 6.634382 5.499796 7.360155 5.450294 4.662323 3.163159 2.680108 6.770752 4.280952 7.832865 3.938527 2.130719 4.979358 1.094135 6.861251 5.537693 7.391324 0.000000 8.017853 9.401060 8.115248 5.623617 6.681215 5.104141 6.933740 5.383040 4.659360 3.103800 2.743609 6.675378 4.238139 7.844843 3.977873 2.128407 5.048248 1.094171 6.929983 5.436665 6.822856 1.779417 0.000000 7.104063 8.765256 7.081959 6.222185 7.182435 6.252295 6.686056 4.729809 4.682481 2.500388 3.335637 6.160557 3.848554 7.064545 4.389313 2.146506 5.720343 1.094471 6.527819 4.532671 6.504241 1.773401 1.774985 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4028837 0.1214920 0.1072322</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-100.71955 -18.80075 -14.06818 -14.04187 -14.03749 -14.03345 -10.09613 -10.07872 -10.04893 -10.04642 -10.02600 -10.01095 -9.90517 -9.23852 -9.22501 -9.22134 -9.20320 -9.20296 -9.19943 -7.06437 -7.05141 -7.05032 -7.04992 -7.04812 -7.03651 -7.03629 -7.03277 -7.03235 -7.02984 -7.02961 -7.02633 -7.01480 -7.01455 -7.01429 -7.01405 -7.01082 -7.01043 -1.01194 -0.99854 -0.91895 -0.90789 -0.89363 -0.86414 -0.84856 -0.80601 -0.79323 -0.77272 -0.76781 -0.71702 -0.70297 -0.67689 -0.61900 -0.59749 -0.56679 -0.55546 -0.53124 -0.50620 -0.49759 -0.47936 -0.46746 -0.46225 -0.44986 -0.43688 -0.42609 -0.42317 -0.39722 -0.39440 -0.36306 -0.35771 -0.34392 -0.33947 -0.33786 -0.33642 -0.31881 -0.31374 -0.30783 -0.30687 -0.30663 -0.29994 -0.29816 -0.28734 -0.27929 -0.27613 -0.27490 -0.26026 -0.24914 -0.24700 -0.23879</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.11917 -0.09095 -0.08433 -0.06438 -0.04959 -0.04737 -0.03685 -0.01149 0.03670 0.05433 0.05572 0.09083 0.10263 0.10752 0.12439 0.13519 0.14305 0.14751 0.16590 0.17342 0.18102 0.18338 0.20378 0.21189 0.23610 0.25161 0.26063 0.26700 0.27768 0.29126 0.29376 0.30552 0.31069 0.31685 0.32783 0.33101 0.33648 0.35334 0.36069 0.37543 0.38980 0.40120 0.41868 0.42050 0.42761 0.43860 0.48468 0.50143 0.51700 0.52947 0.54641 0.55054 0.55570 0.55931 0.56390 0.57846 0.58780 0.59674 0.60607 0.61663 0.62713 0.63914 0.64722 0.64930 0.65897 0.66445 0.67765 0.68022 0.69294 0.70236 0.70809 0.72747 0.73431 0.74237 0.75681 0.77049 0.77734 0.79142 0.81769 0.82244 0.83281 0.85706 0.87293 0.89276 0.90908 0.91671 0.93850 0.95184 0.97622 0.99215 1.00266 1.03527 1.04006 1.06886 1.08590 1.09308 1.13389 1.17260 1.22333 1.26636 1.31390 1.39274 1.42123 1.47484 1.70647 5.83412 5.83859 5.84930 5.85548 5.85766 5.85812 5.85983 5.86886 5.87010 5.87469 5.87667 5.87869 5.88269 5.88382 5.89200 5.89496 5.90670 5.91592 8.55523 8.63967 8.70539 8.72675 8.75135 8.76939 22.37651 22.39951 22.41763 22.43032 22.51387 22.54670 22.62322 31.43596 31.46941 31.51474 31.52848 41.47583 217.43252 217.52491 217.59133 217.62053 217.64863 217.66463</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="240">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="240">-100.75803 -100.74480 -100.74137 -100.72322 -100.72299 -100.71955 -18.80075 -14.06818 -14.04187 -14.03749 -14.03345 -10.09613 -10.07872 -10.04893 -10.04642 -10.02600 -10.01095 -9.90517 -9.23852 -9.22501 -9.22134 -9.20320 -9.20296 -9.19943 -7.06437 -7.05141 -7.05032 -7.04992 -7.04812 -7.03651 -7.03629 -7.03277 -7.03235 -7.02984 -7.02961 -7.02633 -7.01480 -7.01455 -7.01429 -7.01405 -7.01082 -7.01043 -1.01194 -0.99854 -0.91895 -0.90789 -0.89363 -0.86414 -0.84856 -0.80601 -0.79323 -0.77272 -0.76781 -0.71702 -0.70297 -0.67689 -0.61900 -0.59749 -0.56679 -0.55546 -0.53124 -0.50620 -0.49759 -0.47936 -0.46746 -0.46225 -0.44986 -0.43688 -0.42609 -0.42317 -0.39722 -0.39440 -0.36306 -0.35771 -0.34392 -0.33947 -0.33786 -0.33642 -0.31881 -0.31374 -0.30783 -0.30687 -0.30663 -0.29994 -0.29816 -0.28734 -0.27929 -0.27613 -0.27490 -0.26026 -0.24914 -0.24700 -0.23879 -0.11917 -0.09095 -0.08433 -0.06438 -0.04959 -0.04737 -0.03685 -0.01149 0.03670 0.05433 0.05572 0.09083 0.10263 0.10752 0.12439 0.13519 0.14305 0.14751 0.16590 0.17342 0.18102 0.18338 0.20378 0.21189 0.23610 0.25161 0.26063 0.26700 0.27768 0.29126 0.29376 0.30552 0.31069 0.31685 0.32783 0.33101 0.33648 0.35334 0.36069 0.37543 0.38980 0.40120 0.41868 0.42050 0.42761 0.43860 0.48468 0.50143 0.51700 0.52947 0.54641 0.55054 0.55570 0.55931 0.56390 0.57846 0.58780 0.59674 0.60607 0.61663 0.62713 0.63914 0.64722 0.64930 0.65897 0.66445 0.67765 0.68022 0.69294 0.70236 0.70809 0.72747 0.73431 0.74237 0.75681 0.77049 0.77734 0.79142 0.81769 0.82244 0.83281 0.85706 0.87293 0.89276 0.90908 0.91671 0.93850 0.95184 0.97622 0.99215 1.00266 1.03527 1.04006 1.06886 1.08590 1.09308 1.13389 1.17260 1.22333 1.26636 1.31390 1.39274 1.42123 1.47484 1.70647 5.83412 5.83859 5.84930 5.85548 5.85766 5.85812 5.85983 5.86886 5.87010 5.87469 5.87667 5.87869 5.88269 5.88382 5.89200 5.89496 5.90670 5.91592 8.55523 8.63967 8.70539 8.72675 8.75135 8.76939 22.37651 22.39951 22.41763 22.43032 22.51387 22.54670 22.62322 31.43596 31.46941 31.51474 31.52848 41.47583 217.43252 217.52491 217.59133 217.62053 217.64863 217.66463</array>
                     <matrix cols="240"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="240">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="240">0.74386 1.22398 0.97480 1.01074 1.09140 0.90719 1.79812 1.79231 1.79724 0.22736 0.22794 0.22743 0.86809 0.79319 0.85694 0.84468 0.68096 0.78262 0.74387 1.22396 0.97501 1.01040 1.09732 0.89867 1.79713 1.78658 1.80351 0.22742 0.22862 0.22675 0.85620 0.71812 0.93925 0.80687 0.55299 0.90566 0.74387 1.22397 0.97477 1.01103 1.09334 0.90006 1.80336 1.80186 1.78222 0.22678 0.22700 0.22907 0.93671 0.91664 0.66169 0.93085 0.88580 0.46994 0.74387 1.22397 0.97483 1.01088 1.09424 0.90697 1.79597 1.80367 1.78763 0.22776 0.22695 0.22864 0.83837 0.93866 0.73013 0.78978 0.93837 0.58954 0.74387 1.22397 0.97499 1.01031 1.09746 0.89655 1.79824 1.78551 1.80346 0.22744 0.22882 0.22701 0.86881 0.70340 0.93543 0.79193 0.58305 0.93330 0.74387 1.22397 0.97484 1.01085 1.09451 0.90670 1.79452 1.80360 1.78914 0.22791 0.22695 0.22846 0.81956 0.93778 0.75000 0.75981 0.93653 0.61867 1.13234 0.85941 0.95179 0.89795 1.32012 1.16822 0.96586 0.48317 0.35328 0.20464 1.15909 0.83117 0.82230 0.69960 0.95688 0.98125 1.19708 0.08826 0.10815 0.46966 1.15968 0.83030 0.88922 0.71724 0.97425 1.10710 0.88051 -0.02947 0.19770 0.28418 1.15971 0.83029 0.89090 0.71631 0.99661 1.07754 0.88323 0.01081 0.17859 0.29370 1.15972 0.83024 0.89364 0.72345 1.15284 0.92915 0.87508 0.26971 -0.16601 0.27187 1.17444 0.81413 0.74896 0.46799 0.85252 0.87997 0.80565 -0.02673 0.19895 0.07607 1.17435 0.81423 0.78494 0.22196 0.87494 0.90158 0.78583 0.01591 0.22056 0.17211 1.17466 0.81362 0.70554 1.02147 0.89530 0.78646 0.79521 0.20863 0.22102 0.22093 1.17435 0.81409 0.78208 0.22000 0.89286 0.90780 0.77517 0.06977 -0.16555 0.21251 1.17445 0.81406 0.79119 0.29901 0.88397 0.94150 0.72240 0.15346 -0.01041 0.18818 1.17461 0.81362 0.69075 1.19802 0.82542 0.86848 0.78751 0.20700 0.20808 0.15792 1.17413 0.81427 0.72879 0.69724 0.94292 0.88150 0.93949 0.20132 0.16075 0.21117 0.50624 0.16792 0.48892 0.17317 0.49418 0.16126 0.50744 0.24160 0.50736 0.24168 0.50992 0.23930</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0346 3.7199 -0.4021</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2590</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-151.8451 -144.3772 -142.7788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2613 2.1907 -3.7985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5114 1.9565 3.5549 3.2613 2.1907 -3.7985</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.7616 140.8363 -36.9913 28.9802 66.9299 -24.2522 22.7157 49.6697 -7.3877 8.7888</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8899.5559 -2387.1970 -846.4374 287.6863 107.3368 351.0691 15.5376 80.7790 16.4077 -1799.5223 -1544.8586 -566.2808 -12.6273 16.8339 69.3855</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.588686"
                                 y3="1.055587"
                                 z3="-0.186966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.409821"
                                 y3="-1.93824"
                                 z3="0.296121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.972613"
                                 y3="-0.046921"
                                 z3="2.154197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.567856"
                                 y3="-1.427662"
                                 z3="1.948851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="1.718409"
                                 y3="-3.024002"
                                 z3="0.180502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="4.049445"
                                 y3="-1.559792"
                                 z3="-1.044421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.5886"
                                 y3="-0.724368"
                                 z3="-1.890221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.453574"
                                 y3="0.826543"
                                 z3="-0.403677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.574227"
                                 y3="-0.337552"
                                 z3="-0.078432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.501077"
                                 y3="2.097112"
                                 z3="-0.21027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.608354"
                                 y3="0.955012"
                                 z3="0.129629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.211942"
                                 y3="-0.405748"
                                 z3="-0.527274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.090093"
                                 y3="0.856581"
                                 z3="-0.229833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.466943"
                                 y3="-0.363494"
                                 z3="0.39774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.909736"
                                 y3="-0.211875"
                                 z3="0.094377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.853433"
                                 y3="2.095827"
                                 z3="-0.02599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.738957"
                                 y3="-1.491266"
                                 z3="0.277934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.574935"
                                 y3="3.411235"
                                 z3="0.004309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.562523"
                                 y3="-1.239368"
                                 z3="-0.213884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.921304"
                                 y3="1.733614"
                                 z3="-0.490178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.223718"
                                 y3="-0.041063"
                                 z3="-2.235495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.167388"
                                 y3="3.496245"
                                 z3="0.932008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.292447"
                                 y3="3.466587"
                                 z3="-0.834292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.861353"
                                 y3="4.244409"
                                 z3="-0.065535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 6 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.8191</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl6N4O/c1-2-14-3(6(8,9)10)16-5(15-2)17-4(18)7(11,12)13/h4,17-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,12,13,17,14,4,5,6,1,2,3,11,10,9,8,7/E:(8,9,10)(11,12,13)/CRV:2.3,3.3,5.3,14.2,15.2,16.2/rA:24ClClClClClClONN2N2N2CC3CC3C3CCHHHHHH/rB:;;;;;;;;;;s7s8;s8s9s10;s1s2s3s12;s9s11;s10s11;s4s5s6s15;s16;s12;s8;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.037823 0.000000 3.050944 3.015809 0.000000 8.789620 8.163059 6.687776 0.000000 7.520473 6.224744 5.896115 3.015926 0.000000 9.066020 8.573182 7.863157 3.034645 3.012985 0.000000 3.173273 3.093610 4.118704 7.289379 5.303445 6.743659 0.000000 3.150928 4.107692 3.100506 5.985866 5.022891 6.032277 2.429696 0.000000 5.348671 5.248164 4.201092 3.776246 2.931418 3.808431 3.665471 2.360694 0.000000 5.195286 6.376317 4.717426 5.146938 5.278295 5.163300 4.508779 2.339319 2.439328 0.000000 7.204701 7.592984 6.020792 3.147595 4.077639 3.127200 5.823096 4.098802 2.419026 2.420855 0.000000 2.810733 2.803067 2.810279 6.370366 4.775338 6.387818 1.449488 1.452219 2.822914 3.704763 5.051578 0.000000 4.503196 5.171818 3.848225 4.831670 4.300928 4.861912 3.390992 1.374847 1.374845 1.374329 2.724063 2.486803 0.000000 1.901047 1.838252 1.851951 7.281950 5.832098 7.746421 2.477192 2.472268 4.069209 4.708443 6.222505 1.559636 3.644934 0.000000 6.626846 6.554222 5.301641 2.768858 2.819943 2.773463 4.943309 3.555028 1.352495 2.721865 1.360491 4.172800 2.290421 5.387364 0.000000 6.527550 7.456930 5.712732 4.387963 5.125770 4.384429 5.582161 3.562307 2.749628 1.364855 1.376801 4.799629 2.313996 5.876581 2.311525 0.000000 7.771546 7.162760 6.182922 1.866303 1.843987 1.862981 5.802748 4.838816 2.478731 4.257100 2.454247 5.132066 3.711299 6.308677 1.535624 3.707257 0.000000 7.543416 8.802775 6.881581 5.308678 6.494378 5.290096 6.881464 4.803746 4.250069 2.464519 2.459644 6.145415 3.699115 7.134960 3.684770 1.500593 4.912870 0.000000 3.798053 2.975842 3.003014 5.570787 3.755658 5.682133 2.031789 2.077469 2.323212 3.923079 4.725412 1.102216 2.561505 2.183587 3.634191 4.777822 4.336826 6.228505 0.000000 2.768859 4.504830 3.356825 6.787740 6.027622 6.841312 2.906386 1.024223 3.269088 2.465443 4.637691 2.159333 2.047022 2.752319 4.336300 3.820381 5.719080 4.824427 3.007272 0.000000 2.694856 3.378639 4.396873 8.096721 6.257763 7.524898 0.994734 2.691042 4.377809 4.748413 6.371738 2.018590 3.827277 2.664028 5.640021 5.935123 6.631283 7.110518 2.877920 2.809251 0.000000 8.207655 9.346233 7.193566 5.043730 6.721452 5.499801 7.675282 5.501332 4.737455 3.220495 2.722902 6.803841 4.350734 7.693983 4.004182 2.146021 5.048429 1.104017 6.790520 5.569943 7.961901 0.000000 8.267055 9.477073 7.779896 5.636968 6.755379 5.087405 7.298343 5.447933 4.736193 3.171216 2.775812 6.737027 4.314983 7.866179 4.037995 2.145482 5.111135 1.105051 6.789819 5.504980 7.531758 1.770970 0.000000 7.196272 8.813828 6.834468 6.256381 7.273978 6.279706 6.915223 4.773352 4.759331 2.546013 3.378791 6.199104 3.913120 7.059612 4.459415 2.148960 5.812583 1.099208 6.466586 4.559924 6.995137 1.805704 1.801118 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3788022 0.1265681 0.1112228</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= 225 225 225 225 225 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 49218 LenC2= 8249 LenP2D= 24251.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 240 RedAO= T EigKep= 2.47D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 223 223 223 223 223 MxSgAt= 24 MxSgA2= 24.</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">-3323.36763058788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3322.78232135496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.585309232919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.54500725601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.762685901056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.61432972491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069322468896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.66643383029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052104105380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67337967254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006945842256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67453988421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001160211667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67488492531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000345041102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67490633866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021413343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67491010212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003763467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67518539987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275297749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67518394601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001453865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67518606370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002117690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67518617811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67518625202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67518625353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67518625373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67518625372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.67518625368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-3323.67518625</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.314748362499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.226165071104e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.429599260897e+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=425390578.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194278 IEndB=      194278 NGot=   939524096 MDV=   521132159</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132159 LenY=   521074118</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.00470883e-01 1.46350945e+00 -1.58197000e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">17 17 17 17 17 17 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012693066 0.026980628 -0.021738071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009392536 -0.023574020 -0.004950692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003745409 0.008661141 0.029582373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014075757 0.007480935 0.023877688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020727405 -0.014185860 -0.000654773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015569877 0.006050871 -0.022923131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005937079 -0.022425569 -0.001771953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006684896 0.002777226 0.006116213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003158454 -0.012602965 0.001526047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015987109 0.006314790 -0.001179135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014114398 -0.010246736 0.000074808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011290694 0.006010740 0.001883830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028595689 -0.007663498 -0.000123530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010448962 -0.010023493 0.007220814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009922996 -0.010510021 0.000415338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009338221 0.038112201 0.000431287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008739487 -0.018101083 0.000519481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002325989 0.007339144 0.001470871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002177211 -0.003409817 -0.001851594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002197982 0.009773194 0.000277417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006396523 0.011944065 -0.016493286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006889007 -0.000377651 0.002692530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006530527 0.000387702 -0.003900365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004143777 0.001288077 -0.000502167</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038112201</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012295843</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">-3323.69646061486</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69651291485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052299988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69650419163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008723212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69651612955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011937912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69651626662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69651634889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69651635262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69651635300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69651635307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69651635300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000070</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">-3323.69651635</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.313595895555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.222187136400e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.410567049579e+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=425390578.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194278 IEndB=      194278 NGot=   939524096 MDV=   521132159</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132159 LenY=   521074118</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-100.750468 -100.745834 -100.745266 -100.726481 -100.725327 -100.725313 -18.805989 -14.072027 -14.045791 -14.039437 -14.033695 -10.102675 -10.088225 -10.051760 -10.047721 -10.030304 -10.016681 -9.913238 -9.229050 -9.224481 -9.223955 -9.205210 -9.203912 -9.203897 -7.054998 -7.051171 -7.050836 -7.041275 -7.040841 -7.036216 -7.035876 -7.035639 -7.035131 -7.032145 -7.030775 -7.030750 -7.016841 -7.016379 -7.015666 -7.015646 -7.015230 -7.015185 -0.998273 -0.983174 -0.913912 -0.881130 -0.876515 -0.851640 -0.835706 -0.788949 -0.786585 -0.766729 -0.765562 -0.714964 -0.696937 -0.669787 -0.617028 -0.596738 -0.566608 -0.548222 -0.527567 -0.505533 -0.486621 -0.466996 -0.457197 -0.453205 -0.441280 -0.427753 -0.421634 -0.410737 -0.396269 -0.392652 -0.368750 -0.356121 -0.344393 -0.336314 -0.329672 -0.328063 -0.315232 -0.310281 -0.305799 -0.305044 -0.304614 -0.300874 -0.294035 -0.289784 -0.282485 -0.280861 -0.277300 -0.266913 -0.249488 -0.245635 -0.238991 -0.121562 -0.116042 -0.095699 -0.092152 -0.073062 -0.059929 -0.047122 -0.026919 0.026541 0.043184 0.050918 0.086232 0.096485 0.101208 0.119100 0.125907 0.133706 0.141601 0.152966 0.163657 0.168372 0.177806 0.199166 0.214777 0.228360 0.250652 0.257678 0.264010 0.277554 0.282028 0.290970 0.301962 0.307471 0.312346 0.315701 0.326858 0.339191 0.347400 0.354117 0.370417 0.375143 0.393381 0.409843 0.420576 0.423095 0.425412 0.464489 0.499273 0.515976 0.521693 0.530984 0.549163 0.550971 0.558725 0.564380 0.571913 0.592757 0.599271 0.607659 0.620507 0.622557 0.627989 0.648214 0.657717 0.662507 0.668715 0.689312 0.694336 0.695194 0.704441 0.712767 0.733339 0.736990 0.743506 0.753959 0.764367 0.777850 0.782864 0.805877 0.814691 0.826655 0.837334 0.866115 0.889617 0.899937 0.908321 0.931838 0.944013 0.965083 0.969735 0.989659 1.020321 1.037625 1.049874 1.076592 1.080263 1.127974 1.171415 1.229651 1.255986 1.320107 1.394105 1.423075 1.479582 1.649089 5.830718 5.832422 5.843403 5.847953 5.851004 5.858285 5.872653 5.873105 5.876396 5.877106 5.879481 5.884316 5.884949 5.889660 5.895648 5.896618 5.897668 5.907424 8.545265 8.612128 8.683685 8.686416 8.719613 8.737642 22.359004 22.387298 22.410716 22.419261 22.509267 22.517345 22.611029 31.432339 31.467055 31.509136 31.525136 41.460070 217.419836 217.492084 217.561491 217.565985 217.606914 217.623461</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">137.016953 137.016910 137.016868 137.016868 137.016933 137.016930 29.117400 22.044216 22.044397 22.044869 22.044513 15.961097 15.960932 15.956292 15.960432 15.955358 15.956652 15.954610 21.398442 21.398347 21.398329 21.398290 21.398406 21.398428 20.479580 20.478370 20.478028 20.497359 20.498055 20.498093 20.498443 20.498084 20.498783 20.477928 20.478218 20.478279 20.498074 20.498696 20.498070 20.498093 20.498676 20.498722 2.130118 2.040545 2.057820 2.143383 2.228728 2.267392 2.254811 3.144307 3.156172 3.131914 3.150455 1.825364 1.945704 1.959016 1.910752 2.028331 2.152747 1.741087 1.957167 1.807253 1.670369 1.812156 1.444934 1.828481 2.108628 1.756922 2.103040 1.718215 1.583309 1.204677 1.142206 1.747323 1.903686 2.139161 2.308770 2.347017 2.298155 1.605619 2.388525 2.397096 2.363232 2.445090 2.361717 2.613784 2.422709 2.391354 2.480361 2.636613 2.102415 2.003471 2.093823 2.083840 2.989753 1.962733 3.037032 2.689366 2.690735 2.697769 2.491952 1.784587 2.221075 1.492831 1.526647 1.937337 2.095149 1.555302 2.017717 1.825190 1.949097 1.726416 1.294222 1.861664 1.911709 2.019711 1.342625 1.393263 1.390573 1.708091 1.813455 1.925526 2.126330 2.317205 2.138339 1.755590 2.325147 1.874159 1.862057 2.011934 1.887959 1.902355 2.316354 2.203752 2.082167 2.443249 1.821229 2.006747 2.968881 3.635455 2.457515 2.732545 3.748721 2.944257 2.787419 2.887168 3.001719 2.597981 2.938774 2.786159 2.897956 2.691030 2.756879 2.705818 2.525688 2.675107 2.904174 2.896276 2.843978 2.871537 2.968603 2.881406 2.791095 3.153237 2.858313 3.035892 2.903825 2.734421 3.052421 2.984700 3.025151 2.787157 2.916850 2.897233 3.044874 2.998999 3.172988 3.182018 3.082612 3.165993 3.057288 3.619484 3.234809 3.362260 3.115566 3.316256 2.599541 3.037486 3.181930 2.797486 3.103816 3.212350 2.676438 3.669783 3.960848 4.179106 4.150868 4.853635 16.523590 16.525468 16.547218 16.522327 16.524208 16.520006 16.523709 16.536848 16.536815 16.537974 16.549428 16.539399 16.522186 16.544252 16.579652 16.538530 16.517801 16.551104 34.757192 34.775795 34.778988 34.785051 34.811466 34.806416 57.405166 57.404860 57.405648 57.404833 57.381454 57.382310 57.387587 80.073844 80.075228 80.069528 80.070531 105.850379 561.650261 561.709312 561.784335 561.809502 561.854012 561.851218</array>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1903S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 13:32:12 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.151157 0.201661 0.181045 0.149765 0.166450 0.152323 -0.336793 -0.313433 -0.010708 -0.037704 0.060300 0.008045 0.033589 -0.842841 0.316906 0.042198 -0.931395 -0.751574 0.325838 0.337910 0.344558 0.250959 0.250961 0.250784</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">0.74387 1.22396 0.97491 1.01124 1.09141 0.91654 1.79542 1.79067 1.80040 0.22803 0.22856 0.22750 0.82823 0.76624 0.89321 0.81785 0.69788 0.89684 0.74388 1.22395 0.97512 1.01056 1.10018 0.90343 1.79732 1.78557 1.80353 0.22750 0.22884 0.22684 0.85707 0.70310 0.93831 0.82251 0.56961 0.92027 0.74388 1.22395 0.97501 1.01095 1.09783 0.90357 1.80141 1.80251 1.78249 0.22713 0.22708 0.22923 0.90938 0.92338 0.66229 0.89673 0.91414 0.53028 0.74388 1.22396 0.97497 1.01105 1.09633 0.91188 1.79854 1.80355 1.78430 0.22764 0.22713 0.22920 0.86985 0.93504 0.68399 0.85651 0.94915 0.56468 0.74388 1.22396 0.97507 1.01048 1.09939 0.90273 1.79653 1.78689 1.80309 0.22772 0.22875 0.22708 0.84520 0.71994 0.93020 0.78599 0.62863 0.93224 0.74388 1.22396 0.97497 1.01102 1.09671 0.91114 1.79166 1.80360 1.79113 0.22840 0.22710 0.22840 0.77986 0.93604 0.77383 0.72391 0.94844 0.69250 1.13239 0.85939 0.95266 0.90589 1.22011 1.19882 1.01362 0.39719 0.39545 0.28025 1.15909 0.83117 0.82306 0.69848 0.96193 0.98236 1.18970 0.08949 0.11490 0.44976 1.15971 0.83030 0.88790 0.72864 0.97118 1.08812 0.88640 0.01361 0.20090 0.28720 1.15976 0.83028 0.89037 0.73651 0.98653 1.06317 0.88330 0.02743 0.18949 0.29826 1.15977 0.83024 0.89198 0.74590 1.14277 0.91247 0.87436 0.28873 -0.14652 0.28191 1.17446 0.81412 0.74610 0.49765 0.87444 0.89433 0.76043 0.04909 0.20700 0.03233 1.17439 0.81424 0.78559 0.22523 0.87192 0.88896 0.78203 0.00660 0.20126 0.17142 1.17494 0.81357 0.72279 0.97099 0.82750 0.74046 0.79305 0.18665 0.19907 0.20599 1.17442 0.81415 0.78133 0.25681 0.87858 0.89171 0.77010 0.07373 -0.14472 0.20612 1.17455 0.81409 0.79235 0.32286 0.86683 0.92413 0.71420 0.13378 -0.01154 0.19366 1.17481 0.81362 0.69726 1.16475 0.79715 0.83860 0.75666 0.18420 0.17376 0.16773 1.17416 0.81430 0.72731 0.71318 0.93565 0.87663 0.93629 0.19653 0.15895 0.21130 0.50041 0.16431 0.48164 0.17451 0.48096 0.16999 0.50274 0.24567 0.50231 0.24643 0.50705 0.24351</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.067251 0.162393 0.138772 0.108351 0.132240 0.113448 -0.355766 -0.299946 -0.053945 -0.065092 0.018388 -0.049950 0.078365 -0.635019 0.297766 0.075095 -0.768536 -0.744294 0.335281 0.343847 0.349050 0.251596 0.251267 0.249435</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">-7.66427216e-01 1.41622382e+00 -2.54525910e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9481 3.5997 -0.6469</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1438</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.8768 -142.6656 -145.0138</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9797 2.8742 -3.1396</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0247 3.1865 0.8383 3.9797 2.8742 -3.1396</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">23.7769 154.3252 -77.9538 23.6387 75.3013 -54.2648 17.2642 55.0147 -25.0640 11.4448</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8393.7587 -2447.4012 -983.8389 244.6082 83.7351 310.6314 95.8942 49.6524 84.0761 -1726.2689 -1488.6664 -606.1099 4.6782 2.2153 49.1171</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">-3323.6965164</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.614E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.582E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.9922895,2.3690676,0.6232219,2.9588132,2.136872,-2.3342258</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H6Cl6N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7664272 1.4162238 -0.2545259</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.58868553"
                        y3="1.05558667"
                        z3="-0.18696599">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000130781 -0.000051256 0.000024018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000191939 -0.000290882 -0.000031637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000040934 -0.000062710 0.000021900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000066972 0.000009663 0.000059544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000131713 -0.000232885 0.000011146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000076600 0.000003297 -0.000039422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000344416 -0.000257177 0.000222100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000235810 0.000131275 0.000150492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000122232 -0.000176223 -0.000008412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000083759 0.000238218 -0.000047527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000105497 -0.000113869 0.000137580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000143185 -0.000026164 -0.000550140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000223393 -0.000055674 0.000202068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000090859 0.000482905 0.000359761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000189319 0.000049400 -0.000194311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000149310 0.000110340 -0.000244347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000147421 0.000070760 0.000067743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000088311 0.000129739 0.000043799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000058048 0.000096042 -0.000169193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002640 -0.000038665 -0.000005783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000109928 0.000039877 -0.000019948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000040065 0.000009051 0.000005871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000037982 -0.000054780 0.000022967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000023214 -0.000010282 -0.000018270</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.40982061"
                        y3="-1.93824047"
                        z3="0.29612062"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.97261301"
                        y3="-0.04692113"
                        z3="2.15419727"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.56785612"
                        y3="-1.4276623"
                        z3="1.94885139"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="1.71840893"
                        y3="-3.02400167"
                        z3="0.18050235"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="4.04944463"
                        y3="-1.55979182"
                        z3="-1.04442148"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.58859982"
                        y3="-0.72436838"
                        z3="-1.89022107"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.45357404"
                        y3="0.82654275"
                        z3="-0.40367696"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.57422673"
                        y3="-0.33755233"
                        z3="-0.07843235"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.50107682"
                        y3="2.09711166"
                        z3="-0.2102704"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.60835375"
                        y3="0.95501248"
                        z3="0.12962919"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.21194156"
                        y3="-0.4057484"
                        z3="-0.52727419"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.09009347"
                        y3="0.85658134"
                        z3="-0.22983326"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.46694266"
                        y3="-0.36349415"
                        z3="0.39773966"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.90973575"
                        y3="-0.21187526"
                        z3="0.09437741"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.85343347"
                        y3="2.09582718"
                        z3="-0.02598958"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.7389567"
                        y3="-1.49126584"
                        z3="0.27793378"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.57493527"
                        y3="3.41123485"
                        z3="0.00430876"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.56252259"
                        y3="-1.23936803"
                        z3="-0.21388358"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.92130414"
                        y3="1.73361402"
                        z3="-0.49017769"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.22371832"
                        y3="-0.04106255"
                        z3="-2.23549524"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.16738793"
                        y3="3.49624541"
                        z3="0.93200789"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.29244692"
                        y3="3.46658705"
                        z3="-0.83429185"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.8613527"
                        y3="4.24440893"
                        z3="-0.06553468"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.8191</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6Cl6N4O/c1-2-14-3(6(8,9)10)16-5(15-2)17-4(18)7(11,12)13/h4,17-18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,12,13,17,14,4,5,6,1,2,3,11,10,9,8,7/E:(8,9,10)(11,12,13)/CRV:2.3,3.3,5.3,14.2,15.2,16.2/rA:24ClClClClClClONN2N2N2CC3CC3C3CCHHHHHH/rB:;;;;;;;;;;s7s8;s8s9s10;s1s2s3s12;s9s11;s10s11;s4s5s6s15;s16;s12;s8;s7;s18;s18;s18;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035550</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6Cl6N4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.58869"
                        y3="1.05559"
                        z3="-0.18697"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.40982"
                        y3="-1.93824"
                        z3="0.29612"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.97261"
                        y3="-0.04692"
                        z3="2.1542"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.56786"
                        y3="-1.42766"
                        z3="1.94885"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="1.71841"
                        y3="-3.0240"
                        z3="0.1805"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="4.04945"
                        y3="-1.55979"
                        z3="-1.04442"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.5886"
                        y3="-0.72437"
                        z3="-1.89022"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.45357"
                        y3="0.82654"
                        z3="-0.40368"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.57423"
                        y3="-0.33755"
                        z3="-0.07843"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.50108"
                        y3="2.09711"
                        z3="-0.21027"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.60835"
                        y3="0.95501"
                        z3="0.12963"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.21194"
                        y3="-0.40575"
                        z3="-0.52727"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.09009"
                        y3="0.85658"
                        z3="-0.22983"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.46694"
                        y3="-0.36349"
                        z3="0.39774"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.90974"
                        y3="-0.21188"
                        z3="0.09438"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.85343"
                        y3="2.09583"
                        z3="-0.02599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.73896"
                        y3="-1.49127"
                        z3="0.27793"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.57493"
                        y3="3.41124"
                        z3="0.00431"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.56252"
                        y3="-1.23937"
                        z3="-0.21388"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.9213"
                        y3="1.73361"
                        z3="-0.49018"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.22372"
                        y3="-0.04106"
                        z3="-2.2355"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.16739"
                        y3="3.49625"
                        z3="0.93201"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.29245"
                        y3="3.46659"
                        z3="-0.83429"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.86135"
                        y3="4.24441"
                        z3="-0.06554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <formula concise="C 7 H 6 Cl 6 N 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.8191</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/C7H6Cl6N4O/c1-2-14-3(6(8,9)10)16-5(15-2)17-4(18)7(11,12)13/h4,17-18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,12,13,17,14,4,5,6,1,2,3,11,10,9,8,7/E:(8,9,10)(11,12,13)/CRV:2.3,3.3,5.3,14.2,15.2,16.2/rA:24ClClClClClClONN2N2N2CC3CC3C3CCHHHHHH/rB:;;;;;;;;;;s7s8;s8s9s10;s1s2s3s12;s9s11;s10s11;s4s5s6s15;s16;s12;s8;s7;s18;s18;s18;/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-15508.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=000035550-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=3GB</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">000035550</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 35 35 35 35 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 3 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000590 0.000170 0.106862 0.034990</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">-1.831115e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2174.0119087677</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.588686"
                                 y3="1.055587"
                                 z3="-0.186966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.409821"
                                 y3="-1.93824"
                                 z3="0.296121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.972613"
                                 y3="-0.046921"
                                 z3="2.154197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.567856"
                                 y3="-1.427662"
                                 z3="1.948851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="1.718409"
                                 y3="-3.024002"
                                 z3="0.180502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="4.049445"
                                 y3="-1.559792"
                                 z3="-1.044421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.5886"
                                 y3="-0.724368"
                                 z3="-1.890221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.453574"
                                 y3="0.826543"
                                 z3="-0.403677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.574227"
                                 y3="-0.337552"
                                 z3="-0.078432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.501077"
                                 y3="2.097112"
                                 z3="-0.21027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.608354"
                                 y3="0.955012"
                                 z3="0.129629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.211942"
                                 y3="-0.405748"
                                 z3="-0.527274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.090093"
                                 y3="0.856581"
                                 z3="-0.229833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.466943"
                                 y3="-0.363494"
                                 z3="0.39774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.909736"
                                 y3="-0.211875"
                                 z3="0.094377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.853433"
                                 y3="2.095827"
                                 z3="-0.02599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.738957"
                                 y3="-1.491266"
                                 z3="0.277934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.574935"
                                 y3="3.411235"
                                 z3="0.004309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.562523"
                                 y3="-1.239368"
                                 z3="-0.213884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.921304"
                                 y3="1.733614"
                                 z3="-0.490178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.223718"
                                 y3="-0.041063"
                                 z3="-2.235495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.167388"
                                 y3="3.496245"
                                 z3="0.932008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.292447"
                                 y3="3.466587"
                                 z3="-0.834292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.861353"
                                 y3="4.244409"
                                 z3="-0.065535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 6 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.8191</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl6N4O/c1-2-14-3(6(8,9)10)16-5(15-2)17-4(18)7(11,12)13/h4,17-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,12,13,17,14,4,5,6,1,2,3,11,10,9,8,7/E:(8,9,10)(11,12,13)/CRV:2.3,3.3,5.3,14.2,15.2,16.2/rA:24ClClClClClClONN2N2N2CC3CC3C3CCHHHHHH/rB:;;;;;;;;;;s7s8;s8s9s10;s1s2s3s12;s9s11;s10s11;s4s5s6s15;s16;s12;s8;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.037823 0.000000 3.050944 3.015808 0.000000 8.789620 8.163059 6.687776 0.000000 7.520474 6.224745 5.896115 3.015927 0.000000 9.066021 8.573182 7.863157 3.034644 3.012985 0.000000 3.173273 3.093610 4.118703 7.289379 5.303446 6.743660 0.000000 3.150929 4.107693 3.100506 5.985866 5.022891 6.032277 2.429696 0.000000 5.348671 5.248164 4.201092 3.776246 2.931418 3.808431 3.665471 2.360694 0.000000 5.195287 6.376317 4.717426 5.146938 5.278296 5.163300 4.508779 2.339319 2.439328 0.000000 7.204702 7.592984 6.020792 3.147594 4.077639 3.127199 5.823096 4.098802 2.419025 2.420855 0.000000 2.810733 2.803067 2.810278 6.370366 4.775339 6.387819 1.449488 1.452219 2.822915 3.704763 5.051578 0.000000 4.503197 5.171818 3.848225 4.831669 4.300928 4.861912 3.390992 1.374847 1.374844 1.374330 2.724063 2.486803 0.000000 1.901047 1.838252 1.851951 7.281950 5.832098 7.746421 2.477192 2.472269 4.069210 4.708444 6.222506 1.559636 3.644934 0.000000 6.626847 6.554223 5.301641 2.768858 2.819944 2.773463 4.943309 3.555028 1.352495 2.721865 1.360491 4.172801 2.290421 5.387364 0.000000 6.527550 7.456930 5.712732 4.387963 5.125770 4.384429 5.582160 3.562306 2.749628 1.364854 1.376801 4.799629 2.313996 5.876581 2.311525 0.000000 7.771547 7.162761 6.182922 1.866302 1.843988 1.862981 5.802749 4.838817 2.478731 4.257101 2.454247 5.132067 3.711299 6.308678 1.535624 3.707258 0.000000 7.543416 8.802775 6.881580 5.308678 6.494379 5.290097 6.881464 4.803745 4.250069 2.464518 2.459645 6.145415 3.699115 7.134960 3.684770 1.500594 4.912870 0.000000 3.798053 2.975842 3.003014 5.570787 3.755659 5.682134 2.031789 2.077470 2.323213 3.923080 4.725412 1.102216 2.561505 2.183588 3.634192 4.777822 4.336827 6.228505 0.000000 2.768860 4.504830 3.356825 6.787739 6.027622 6.841312 2.906386 1.024222 3.269088 2.465443 4.637692 2.159332 2.047022 2.752319 4.336300 3.820381 5.719080 4.824427 3.007272 0.000000 2.694856 3.378639 4.396872 8.096721 6.257762 7.524898 0.994733 2.691042 4.377809 4.748413 6.371738 2.018590 3.827277 2.664028 5.640020 5.935122 6.631282 7.110518 2.877918 2.809251 0.000000 8.207655 9.346233 7.193565 5.043729 6.721452 5.499801 7.675282 5.501332 4.737454 3.220495 2.722902 6.803840 4.350734 7.693983 4.004181 2.146022 5.048429 1.104017 6.790520 5.569943 7.961900 0.000000 8.267056 9.477073 7.779896 5.636968 6.755379 5.087405 7.298343 5.447933 4.736192 3.171216 2.775813 6.737027 4.314983 7.866179 4.037994 2.145483 5.111135 1.105052 6.789820 5.504980 7.531758 1.770970 0.000000 7.196272 8.813828 6.834468 6.256380 7.273979 6.279706 6.915223 4.773352 4.759330 2.546013 3.378792 6.199104 3.913121 7.059613 4.459415 2.148960 5.812584 1.099207 6.466587 4.559924 6.995137 1.805705 1.801118 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6Cl6N4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.536526"
                                 y3="1.059142"
                                 z3="-0.27161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.110276"
                                 y3="-1.942587"
                                 z3="-0.081089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.834311"
                                 y3="-0.129943"
                                 z3="1.963742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.797998"
                                 y3="-0.940152"
                                 z3="1.67671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="2.086798"
                                 y3="-2.502989"
                                 z3="-0.253354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="4.28837"
                                 y3="-0.73892"
                                 z3="-1.311284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.396199"
                                 y3="-0.374851"
                                 z3="-2.124264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.393251"
                                 y3="1.111586"
                                 z3="-0.484745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.724038"
                                 y3="0.092406"
                                 z3="-0.258394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.449503"
                                 y3="2.513942"
                                 z3="-0.152986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.644177"
                                 y3="1.521695"
                                 z3="0.090723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.04699"
                                 y3="-0.161021"
                                 z3="-0.733817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.036912"
                                 y3="1.236776"
                                 z3="-0.297999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.301024"
                                 y3="-0.312979"
                                 z3="0.180936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.044582"
                                 y3="0.310245"
                                 z3="-0.063581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.797352"
                                 y3="2.606129"
                                 z3="0.041007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.976932"
                                 y3="-0.908234"
                                 z3="0.001027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.407452"
                                 y3="3.967252"
                                 z3="0.205033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.330717"
                                 y3="-0.9649"
                                 z3="-0.497994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.934504"
                                 y3="1.981112"
                                 z3="-0.486169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.085778"
                                 y3="0.284242"
                                 z3="-2.406349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.990987"
                                 y3="4.009721"
                                 z3="1.141268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.117775"
                                 y3="4.163263"
                                 z3="-0.618472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.627315"
                                 y3="4.741594"
                                 z3="0.211038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 6 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.8191</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl6N4O/c1-2-14-3(6(8,9)10)16-5(15-2)17-4(18)7(11,12)13/h4,17-18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,12,13,17,14,4,5,6,1,2,3,11,10,9,8,7/E:(8,9,10)(11,12,13)/CRV:2.3,3.3,5.3,14.2,15.2,16.2/rA:24ClClClClClClONN2N2N2CC3CC3C3CCHHHHHH/rB:;;;;;;;;;;s7s8;s8s9s10;s1s2s3s12;s9s11;s10s11;s4s5s6s15;s16;s12;s8;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3788022 0.1265681 0.1112228</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 49218 LenC2= 8249 LenP2D= 24251.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 240 RedAO= T EigKep= 2.47D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 223 223 223 223 223 MxSgAt= 24 MxSgA2= 24.</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">-3323.38688724598</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3322.14209063531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.244796610669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.23407171502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.091981079709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.62807598395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.394004268933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.66240364563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034327661677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69180441333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029400767705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69515110183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003346688499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69609517317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000944071340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69624708702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151913850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69626647636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019389339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69627343926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006962897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69646626033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192821077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69646770074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001440405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69646715056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000550180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69646786863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000718074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69646789581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69646789721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69646789737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69646789738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3323.69646789736</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">-3323.69646790</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.313595989692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.222187162001e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.410567253650e+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">IVT=      194662 IEndB=      194662 NGot=   402653184 MDV=   402533003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402533003 LenY=   402474962</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">Fock matrices will be formed incrementally for  20 cycles.</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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652700 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 75 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 1.82D-14 1.33D-09 XBig12= 3.72D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 1.82D-14 1.33D-09 XBig12= 1.64D+02 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 1.82D-14 1.33D-09 XBig12= 1.08D+00 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 1.82D-14 1.33D-09 XBig12= 2.55D-03 5.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.82D-14 1.33D-09 XBig12= 1.22D-06 1.00D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.82D-14 1.33D-09 XBig12= 3.02D-10 2.75D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.82D-14 1.33D-09 XBig12= 1.14D-13 5.59D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.82D-14 1.33D-09 XBig12= 1.45D-16 1.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 387 with 75 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 172.23 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">211.016 14.706 174.693 15.656 4.182 130.992</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">365.999 29.052 325.772 43.980 13.946 252.249</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">PT1853.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 13:40:10 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-100.75046 -100.74584 -100.74527 -100.72648 -100.72533 -100.72530 -18.80599 -14.07202 -14.04579 -14.03944 -14.03369 -10.10268 -10.08823 -10.05176 -10.04772 -10.03030 -10.01668 -9.91324 -9.22904 -9.22448 -9.22396 -9.20521 -9.20391 -9.20389 -7.05499 -7.05117 -7.05084 -7.04127 -7.04083 -7.03622 -7.03588 -7.03564 -7.03513 -7.03215 -7.03077 -7.03075 -7.01684 -7.01638 -7.01567 -7.01564 -7.01523 -7.01517 -0.99827 -0.98318 -0.91391 -0.88113 -0.87651 -0.85164 -0.83570 -0.78895 -0.78659 -0.76673 -0.76556 -0.71496 -0.69694 -0.66979 -0.61703 -0.59674 -0.56661 -0.54822 -0.52757 -0.50553 -0.48662 -0.46699 -0.45720 -0.45320 -0.44128 -0.42775 -0.42164 -0.41074 -0.39627 -0.39265 -0.36875 -0.35612 -0.34439 -0.33631 -0.32967 -0.32806 -0.31523 -0.31028 -0.30580 -0.30504 -0.30461 -0.30088 -0.29403 -0.28979 -0.28248 -0.28086 -0.27730 -0.26691 -0.24949 -0.24563 -0.23899</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.12156 -0.11604 -0.09570 -0.09215 -0.07306 -0.05994 -0.04712 -0.02692 0.02654 0.04319 0.05092 0.08623 0.09648 0.10120 0.11910 0.12592 0.13371 0.14161 0.15298 0.16365 0.16837 0.17782 0.19918 0.21482 0.22837 0.25065 0.25768 0.26402 0.27757 0.28205 0.29097 0.30197 0.30746 0.31235 0.31572 0.32685 0.33922 0.34743 0.35414 0.37046 0.37517 0.39339 0.40986 0.42059 0.42311 0.42541 0.46450 0.49928 0.51597 0.52170 0.53099 0.54917 0.55098 0.55873 0.56438 0.57192 0.59277 0.59929 0.60766 0.62051 0.62256 0.62801 0.64823 0.65771 0.66250 0.66872 0.68932 0.69435 0.69520 0.70444 0.71278 0.73331 0.73702 0.74350 0.75398 0.76439 0.77790 0.78292 0.80588 0.81471 0.82667 0.83733 0.86611 0.88962 0.89995 0.90833 0.93185 0.94401 0.96509 0.96976 0.98967 1.02034 1.03761 1.04987 1.07660 1.08028 1.12799 1.17143 1.22966 1.25597 1.32012 1.39411 1.42307 1.47960 1.64910 5.83072 5.83245 5.84340 5.84796 5.85100 5.85827 5.87268 5.87312 5.87639 5.87712 5.87947 5.88431 5.88492 5.88967 5.89566 5.89664 5.89768 5.90745 8.54527 8.61213 8.68369 8.68642 8.71962 8.73766 22.35901 22.38730 22.41072 22.41927 22.50927 22.51735 22.61103 31.43234 31.46706 31.50914 31.52514 41.46006 217.41984 217.49209 217.56149 217.56599 217.60691 217.62346</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.067204 0.162392 0.138758 0.108362 0.132298 0.113474 -0.355817 -0.300002 -0.054038 -0.065113 0.018334 -0.049541 0.078384 -0.635147 0.297900 0.075100 -0.768622 -0.744320 0.335205 0.343831 0.349036 0.251600 0.251274 0.249446</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.067204 0.162392 0.138758 0.108362 0.132298 0.113474 -0.006781 0.043829 -0.054038 -0.065113 0.018334 0.285664 0.078384 -0.635147 0.297900 0.075100 -0.768622 0.008000</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">-8.81021714e-01 1.36607336e+00 -1.21558039e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.11016290e+02 1.47055289e+01 1.74693405e+02 1.56556533e+01 4.18190611e+00 1.30991937e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.6290 -0.0003 0.0019 0.0021 2.8989 6.1251 13.6730 19.2037 33.8129</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">13.3438 19.0099 33.7913 41.8510 59.6208 81.6651 87.1715 139.5916 140.3332 170.3155 177.6888 183.4229 207.5757 217.4816 225.5288 232.0909 249.4945 266.4248 289.3753 295.6722 318.2685 352.1185 373.7577 380.3371 395.2554 465.2977 514.6325 557.1454 570.1548 594.5429 634.4404 641.3842 686.3755 721.1208 754.0254 758.4092 764.0544 795.0008 827.8866 907.9057 939.9773 973.4968 980.5633 1019.1743 1051.4508 1058.1573 1119.2032 1191.6078 1244.4253 1274.3099 1305.6542 1355.8665 1393.5251 1397.9387 1400.8999 1444.8159 1452.1986 1480.6435 1501.6399 1541.6369 3002.5787 3084.5205 3091.2709 3139.3131 3510.9972 3526.2335</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">26.4951 17.2309 10.6741 11.5863 1.0559 12.0751 8.4169 11.6359 14.6469 10.9721 7.5195 6.7942 6.3576 20.2193 10.6115 12.5649 11.9002 13.6232 15.0221 9.3672 9.1235 1.3626 13.9784 11.2283 4.9862 4.4291 5.5796 6.3186 3.8823 4.6034 5.4430 4.6148 1.7100 10.3171 10.1052 10.2221 9.8612 7.6469 9.5376 13.7024 4.5947 5.1334 2.8914 6.8704 1.6629 3.8726 2.9747 6.5750 1.4465 1.8261 2.8214 3.0411 2.5104 1.4671 1.1248 1.3141 1.0495 4.5602 3.1700 4.8076 1.0381 1.0960 1.0858 1.1005 1.0656 1.0768</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0028 0.0037 0.0072 0.0120 0.0022 0.0474 0.0377 0.1336 0.1699 0.1875 0.1399 0.1347 0.1614 0.5635 0.3180 0.3988 0.4364 0.5697 0.7411 0.4825 0.5445 0.0995 1.1505 0.9570 0.4590 0.5650 0.8707 1.1556 0.7436 0.9587 1.2908 1.1185 0.4746 3.1610 3.3851 3.4642 3.3918 2.8476 3.8515 6.6547 2.3919 2.8663 1.6380 4.2047 1.0832 2.5548 2.1954 5.5007 1.3198 1.7471 2.8339 3.2939 2.8723 1.6893 1.3005 1.6163 1.3040 5.8903 4.2115 6.7319 5.5144 6.1437 6.1135 6.3900 7.7392 7.8886</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.0776 0.0198 0.1108 0.1100 0.7740 0.3961 0.1016 0.6984 0.7414 3.8304 0.2504 1.4492 1.1151 0.0812 0.5491 0.4944 3.6850 1.5138 1.3211 1.0434 2.7984 112.4076 3.7372 9.4945 22.9590 4.9580 63.7290 16.3117 135.5006 22.4534 76.6022 69.0587 74.0214 100.9840 37.0593 108.5983 205.5834 95.2124 1.5203 17.8469 56.9867 59.1838 62.6810 57.4877 9.3989 18.7525 68.3349 44.6644 98.1507 2.8767 50.5085 32.8951 82.8200 101.8025 9.8698 93.7365 20.9887 252.5393 181.1180 920.0358 0.9363 5.1997 39.6859 9.1794 21.1289 76.0201</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">17 17 17 17 17 17 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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               <property>
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                        y3="-1.491266"
                        z3="0.277934"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.574935"
                        y3="3.411235"
                        z3="0.004309"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.562523"
                        y3="-1.239368"
                        z3="-0.213884"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.921304"
                        y3="1.733614"
                        z3="-0.490178"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.223718"
                        y3="-0.041063"
                        z3="-2.235495"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.167388"
                        y3="3.496245"
                        z3="0.932008"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.292447"
                        y3="3.466587"
                        z3="-0.834292"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.861353"
                        y3="4.244409"
                        z3="-0.065535"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.8191</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6Cl6N4O/c1-2-14-3(6(8,9)10)16-5(15-2)17-4(18)7(11,12)13/h4,17-18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,15,12,13,17,14,4,5,6,1,2,3,11,10,9,8,7/E:(8,9,10)(11,12,13)/CRV:2.3,3.3,5.3,14.2,15.2,16.2/rA:24ClClClClClClONN2N2N2CC3CC3C3CCHHHHHH/rB:;;;;;;;;;;s7s8;s8s9s10;s1s2s3s12;s9s11;s10s11;s4s5s6s15;s16;s12;s8;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
