<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254009</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.33094"
                        y3="2.87091"
                        z3="-1.12153"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.61777"
                        y3="1.19219"
                        z3="0.54323"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.07911"
                        y3="-1.94337"
                        z3="0.68914"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.9819"
                        y3="-0.46036"
                        z3="-2.80079"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.08738"
                        y3="-2.37237"
                        z3="1.40232"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.70937"
                        y3="-1.81634"
                        z3="-1.70083"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.90686"
                        y3="-1.65268"
                        z3="0.8515"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.54945"
                        y3="-0.9364"
                        z3="-1.76547"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.02849"
                        y3="-0.88195"
                        z3="0.80924"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.10019"
                        y3="0.05515"
                        z3="0.34287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37618"
                        y3="-0.36994"
                        z3="0.70114"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.45917"
                        y3="-0.32983"
                        z3="0.35935"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.11174"
                        y3="-0.39839"
                        z3="-0.49951"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.78472"
                        y3="1.3445"
                        z3="-0.13057"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.99696"
                        y3="0.1598"
                        z3="1.84929"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.46843"
                        y3="0.53891"
                        z3="-0.10066"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.42874"
                        y3="0.09125"
                        z3="-0.56085"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.77216"
                        y3="2.21469"
                        z3="-0.58209"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.30443"
                        y3="0.63738"
                        z3="1.80988"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.11228"
                        y3="1.79994"
                        z3="-0.5633"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.00891"
                        y3="0.59887"
                        z3="0.59814"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.24918"
                        y3="-1.20311"
                        z3="1.86157"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.12184"
                        y3="-1.86022"
                        z3="0.24875"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.25575"
                        y3="1.67801"
                        z3="-0.14711"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.44182"
                        y3="0.19352"
                        z3="2.79022"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.51825"
                        y3="0.21223"
                        z3="-0.09159"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.98006"
                        y3="0.07512"
                        z3="-1.5103"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.5106"
                        y3="3.2105"
                        z3="-0.9507"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.77864"
                        y3="1.03877"
                        z3="2.70953"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C13H8Cl2N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.0560999999998</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/C13H8Cl2N2O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,19,9,16,17,10,11,20,21,12,13,1,2,7,8,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:29ClClO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s10;s8s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s9;s9;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26466.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=000254009.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254009</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">20 21 7 8 7 8 12 13 10 11 22 23 12 14 13 15 16 17 18 24 19 25 20 26 21 27 20 28 21 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7157 1.7157 1.2186 1.2188 1.2219 1.2183 1.4807 1.486 1.4981 1.499 1.1222 1.1313 1.4125 1.4093 1.4083 1.4086 1.4089 1.4064 1.3914 1.0927 1.3925 1.093 1.3896 1.0995 1.3919 1.098 1.403 1.0936 1.4022 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 5 4 4 6 10 10 10 11 11 22 9 9 12 9 9 13 7 7 10 8 8 11 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">5 12 12 6 13 13 11 22 23 22 23 23 12 14 14 13 15 15 10 16 16 11 17 17 18 24 24 19 25 25 20 26 26 21 27 27 20 28 28 21 29 29 16 18 18 17 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">124.3835 117.3657 118.2465 124.8787 116.6152 118.5033 115.7386 109.2859 109.1265 110.4672 109.6917 101.5888 120.9401 121.1143 117.9451 122.9566 118.8585 118.1844 122.5638 116.2826 121.1535 122.4098 116.3093 121.2805 121.4878 119.832 118.6802 121.3113 119.3042 119.3843 118.9902 119.8738 121.1358 118.7478 120.1837 121.0676 119.2513 120.6052 120.1433 119.1288 120.6545 120.2167 119.5196 119.3136 121.1668 119.362 119.295 121.3429</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">3 3 5 5 4 4 6 6 11 11 22 22 23 23 10 10 22 22 23 23 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 7 7 10 10 8 8 11 11 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 28 15 15 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">10 16 10 16 11 17 11 17 12 14 12 14 12 14 13 15 13 15 13 15 7 16 7 16 18 24 18 24 8 17 8 17 19 25 19 25 20 26 20 26 21 27 21 27 20 28 20 28 21 29 21 29 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-172.1786 7.7224 8.5432 -171.5559 151.2115 -28.5714 -29.3672 150.8499 178.1477 -1.5887 -56.4046 123.859 53.876 -125.8604 -81.2197 99.0558 153.9393 -25.7852 42.7582 -136.9662 1.0496 -178.8466 -179.2059 0.8979 179.1407 -0.8861 -0.6034 179.3698 0.262 -179.9658 179.9882 -0.2395 179.3642 -0.4449 -0.3735 179.8173 179.3951 -0.7685 -0.7024 179.134 -179.5728 0.7724 0.6417 -179.0131 0.1172 -179.7224 -179.8563 0.3042 0.5663 -179.4927 -179.6248 0.3163 -179.7882 0.1923 0.3776 -179.642 179.6601 -0.4459 -0.6883 179.2058 -179.923 0.0965 -0.0828 179.9368 179.7467 -0.1475 -0.1947 179.9112</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 57754 LenC2= 9574 LenP2D= 30807.</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= 242 RedAO= T EigKep= 4.73D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 20 out of a maximum of 156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00080 0.00179 0.00639 0.01011 0.01499 0.01528 0.01592 0.01835 0.02020 0.02032 0.02040 0.02070 0.02092 0.02109 0.02116 0.02124 0.02126 0.02137 0.02157 0.02172 0.02222 0.03281 0.05164 0.06287 0.09477 0.10059 0.10330 0.13633 0.15506 0.15967 0.15997 0.16002 0.16013 0.16088 0.18865 0.21842 0.22454 0.22632 0.23501 0.23713 0.24567 0.24769 0.24991 0.25002 0.25047 0.25124 0.25996 0.26434 0.28628 0.29274 0.30514 0.31477 0.32336 0.32688 0.33774 0.33876 0.34062 0.34403 0.34418 0.34433 0.34474 0.35088 0.35846 0.38012 0.38614 0.41374 0.41671 0.43215 0.43687 0.44801 0.45160 0.45947 0.46118 0.46909 0.47506 0.58045 0.67310 0.70879 0.93556 0.95526 0.96069</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18272406D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00195993 0.00000138 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000079 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">3.42906 3.42736 2.43516 2.43812 2.44468 2.43777 2.80997 2.82260 2.89187 2.87685 2.09053 2.07982 2.69054 2.68202 2.69626 2.68334 2.67183 2.67324 2.66407 2.06816 2.66508 2.06977 2.64643 2.06444 2.64783 2.06448 2.66254 2.06685 2.66297 2.06649 2.15829 2.06069 2.06384 2.15531 2.05566 2.07217 2.00339 1.89018 1.90664 1.89540 1.91973 1.84128 2.16534 2.09511 2.02274 2.19635 2.06438 2.02237 2.12706 2.01027 2.14577 2.13392 2.00849 2.14064 2.14043 2.07568 2.06707 2.14546 2.06508 2.07264 2.06803 2.08318 2.13197 2.07211 2.08009 2.13099 2.07532 2.10532 2.10253 2.07064 2.10762 2.10493 2.08283 2.08669 2.11365 2.08211 2.08595 2.11512 -2.76322 0.39146 0.40646 -2.72205 2.95539 -0.20306 -0.19480 2.92993 2.72478 -0.42063 -1.43758 1.70019 0.55954 -2.58588 -1.17627 1.98037 2.98894 -0.13761 0.98202 -2.14453 0.03833 -3.11737 -3.09958 0.02790 3.13897 0.00023 -0.00615 3.13830 -0.00468 -3.12814 3.12218 -0.00127 3.12339 -0.01526 -0.00465 3.13989 3.09955 -0.04294 -0.02880 3.11189 -3.12029 0.02005 0.00437 -3.13848 -0.01383 3.13353 3.12491 -0.01091 0.00726 -3.13560 -3.13729 0.00303 -3.13003 0.00711 0.01249 -3.13356 3.13732 -0.00169 -0.00298 3.14120 -3.13267 0.01339 0.00316 -3.13397 3.14029 -0.00390 -0.00004 3.13896</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">-0.00001 -0.00001 0.00011 0.00008 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00010 0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">0.00002 0.00004 0.00016 0.00011 0.00000 -0.00001 -0.00007 0.00016 -0.00014 -0.00001 -0.00001 0.00010 0.00002 -0.00007 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00006 0.00000 0.00005 0.00000 0.00025 -0.00011 -0.00014 0.00001 0.00001 -0.00002 0.00037 0.00005 0.00001 0.00002 -0.00027 -0.00023 -0.00035 0.00033 0.00002 0.00006 -0.00007 0.00001 -0.00007 0.00006 0.00000 0.00003 0.00002 -0.00006 -0.00003 -0.00003 0.00006 0.00001 -0.00004 0.00003 0.00003 0.00005 -0.00009 0.00009 -0.00003 -0.00006 0.00006 0.00001 -0.00007 0.00003 -0.00002 -0.00001 0.00006 0.00002 -0.00008 0.00004 0.00004 -0.00008 0.00055 0.00061 0.00075 0.00080 -0.00101 -0.00097 -0.00076 -0.00072 0.00147 0.00126 0.00179 0.00157 0.00155 0.00133 -0.00048 -0.00036 -0.00081 -0.00069 -0.00040 -0.00028 -0.00047 -0.00053 -0.00026 -0.00032 0.00051 0.00041 0.00031 0.00021 0.00033 0.00029 0.00021 0.00017 -0.00031 -0.00027 -0.00020 -0.00016 0.00002 -0.00012 0.00008 -0.00007 -0.00008 -0.00001 -0.00004 0.00003 -0.00006 -0.00011 0.00004 0.00000 0.00010 0.00015 0.00005 0.00010 0.00016 0.00020 0.00031 0.00034 0.00008 -0.00008 0.00001 -0.00015 -0.00017 -0.00020 -0.00012 -0.00016 -0.00011 0.00005 -0.00016 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">-0.00005 -0.00005 0.00003 0.00002 -0.00002 -0.00002 0.00000 -0.00005 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00009 0.00003 0.00006 0.00013 -0.00011 -0.00002 0.00009 0.00001 0.00002 0.00001 -0.00013 -0.00001 -0.00006 0.00007 -0.00001 -0.00008 0.00011 -0.00002 -0.00003 0.00001 0.00002 -0.00008 -0.00001 0.00009 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00007 -0.00005 -0.00006 0.00005 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00006 -0.00023 -0.00017 -0.00034 -0.00119 -0.00115 -0.00121 -0.00117 0.00030 0.00036 0.00038 0.00045 0.00039 0.00045 0.00084 0.00093 0.00075 0.00084 0.00083 0.00091 -0.00031 -0.00013 -0.00037 -0.00019 0.00008 -0.00002 0.00014 0.00004 0.00020 0.00015 0.00011 0.00007 -0.00011 -0.00015 -0.00003 -0.00007 0.00026 0.00013 0.00009 -0.00004 -0.00007 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00011 0.00008 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00007 0.00011 0.00020 -0.00019 -0.00005 -0.00026 -0.00013 -0.00003 -0.00012 0.00000 -0.00009 0.00023 0.00009 0.00019 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">-0.00003 -0.00001 0.00020 0.00013 -0.00002 -0.00003 -0.00007 0.00010 -0.00017 0.00001 -0.00002 0.00011 0.00004 -0.00006 -0.00001 -0.00001 -0.00005 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00006 0.00001 0.00003 0.00002 0.00003 0.00001 0.00004 0.00000 0.00016 -0.00008 -0.00008 0.00015 -0.00011 -0.00004 0.00046 0.00006 0.00003 0.00004 -0.00040 -0.00024 -0.00042 0.00040 0.00001 -0.00003 0.00004 -0.00002 -0.00010 0.00007 0.00002 -0.00005 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00012 -0.00014 0.00003 0.00002 -0.00005 0.00007 0.00001 -0.00008 0.00007 -0.00003 -0.00004 0.00005 0.00003 -0.00008 0.00006 0.00004 -0.00009 0.00049 0.00038 0.00058 0.00046 -0.00220 -0.00212 -0.00197 -0.00189 0.00177 0.00161 0.00217 0.00202 0.00194 0.00178 0.00036 0.00057 -0.00006 0.00015 0.00043 0.00063 -0.00078 -0.00066 -0.00063 -0.00051 0.00060 0.00039 0.00045 0.00024 0.00053 0.00044 0.00033 0.00024 -0.00042 -0.00041 -0.00023 -0.00023 0.00028 0.00001 0.00017 -0.00010 -0.00015 -0.00001 -0.00006 0.00007 -0.00005 -0.00013 0.00015 0.00008 0.00005 0.00014 0.00005 0.00013 0.00014 0.00027 0.00042 0.00055 -0.00011 -0.00013 -0.00025 -0.00027 -0.00020 -0.00032 -0.00012 -0.00025 0.00012 0.00014 0.00004 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">3.42903 3.42735 2.43535 2.43825 2.44466 2.43774 2.80990 2.82270 2.89170 2.87686 2.09051 2.07993 2.69058 2.68196 2.69625 2.68333 2.67178 2.67321 2.66410 2.06815 2.66510 2.06976 2.64650 2.06445 2.64786 2.06450 2.66257 2.06686 2.66301 2.06650 2.15845 2.06061 2.06376 2.15546 2.05556 2.07213 2.00385 1.89024 1.90667 1.89544 1.91932 1.84104 2.16492 2.09551 2.02275 2.19632 2.06442 2.02236 2.12696 2.01034 2.14580 2.13387 2.00850 2.14068 2.14039 2.07568 2.06711 2.14544 2.06507 2.07268 2.06805 2.08331 2.13183 2.07214 2.08011 2.13093 2.07539 2.10533 2.10245 2.07070 2.10759 2.10489 2.08288 2.08673 2.11357 2.08217 2.08598 2.11503 -2.76273 0.39183 0.40704 -2.72159 2.95319 -0.20518 -0.19677 2.92804 2.72655 -0.41902 -1.43540 1.70221 0.56148 -2.58410 -1.17591 1.98094 2.98888 -0.13746 0.98244 -2.14389 0.03755 -3.11803 -3.10021 0.02739 3.13956 0.00062 -0.00570 3.13855 -0.00415 -3.12770 3.12251 -0.00103 3.12297 -0.01567 -0.00488 3.13966 3.09983 -0.04293 -0.02864 3.11178 -3.12043 0.02004 0.00431 -3.13840 -0.01388 3.13340 3.12507 -0.01083 0.00731 -3.13547 -3.13725 0.00316 -3.12989 0.00738 0.01291 -3.13301 3.13720 -0.00182 -0.00324 3.14092 -3.13287 0.01306 0.00304 -3.13422 3.14041 -0.00376 0.00000 3.13902</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">0.000114 0.000023 0.009090 0.001960</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.773194e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">20 21 7 8 7 8 12 13 10 11 22 23 12 14 13 15 16 17 18 24 19 25 20 26 21 27 20 28 21 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8146 1.8137 1.2886 1.2902 1.2937 1.29 1.487 1.4937 1.5303 1.5224 1.1063 1.1006 1.4238 1.4193 1.4268 1.42 1.4139 1.4146 1.4098 1.0944 1.4103 1.0953 1.4004 1.0925 1.4012 1.0925 1.409 1.0937 1.4092 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 5 4 4 6 10 10 10 11 11 22 9 9 12 9 9 13 7 7 10 8 8 11 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">5 12 12 6 13 13 11 22 23 22 23 23 12 14 14 13 15 15 10 16 16 11 17 17 18 24 24 19 25 25 20 26 26 21 27 27 20 28 28 21 29 29 16 18 18 17 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">123.6606 118.069 118.2493 123.4904 117.7809 118.7267 114.7857 108.2992 109.2423 108.5984 109.9923 105.4977 124.0647 120.0407 115.8943 125.8414 118.2801 115.8734 121.8716 115.18 122.9438 122.2647 115.078 122.6499 122.6378 118.9278 118.4343 122.9259 118.3206 118.7533 118.4897 119.3577 122.1526 118.7233 119.1802 122.0965 118.9068 120.6261 120.4663 118.6387 120.7577 120.6035 119.3373 119.5587 121.1035 119.2964 119.516 121.1874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-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 =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">3 3 5 5 4 4 6 6 11 11 22 22 23 23 10 10 22 22 23 23 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 7 7 10 10 8 8 11 11 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 28 15 15 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">10 16 10 16 11 17 11 17 12 14 12 14 12 14 13 15 13 15 13 15 7 16 7 16 18 24 18 24 8 17 8 17 19 25 19 25 20 26 20 26 21 27 21 27 20 28 20 28 21 29 21 29 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-158.3206 22.4288 23.2884 -155.9621 169.3314 -11.6346 -11.1613 167.8727 156.1187 -24.1006 -82.3671 97.4137 32.0592 -148.16 -67.3956 113.4666 171.2534 -7.8844 56.2654 -122.8724 2.196 -178.6122 -177.593 1.5988 179.8495 0.0133 -0.3524 179.8114 -0.2682 -179.229 178.888 -0.0729 178.9568 -0.8745 -0.2664 179.9023 177.5912 -2.4604 -1.6504 178.298 -178.7794 1.1487 0.2504 -179.8214 -0.7925 179.538 179.0444 -0.625 0.4158 -179.6567 -179.7537 0.1739 -179.3376 0.4073 0.7156 -179.5396 179.755 -0.0968 -0.171 179.9772 -179.4888 0.767 0.1812 -179.5631 179.9253 -0.2232 -0.0023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.330942"
                                 y3="2.870908"
                                 z3="-1.12153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.617774"
                                 y3="1.192189"
                                 z3="0.543233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.079109"
                                 y3="-1.94337"
                                 z3="0.68914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.981895"
                                 y3="-0.460356"
                                 z3="-2.800791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.087377"
                                 y3="-2.372373"
                                 z3="1.402322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.709374"
                                 y3="-1.816336"
                                 z3="-1.700826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.906864"
                                 y3="-1.652681"
                                 z3="0.851497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.549453"
                                 y3="-0.936395"
                                 z3="-1.765472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.028494"
                                 y3="-0.881947"
                                 z3="0.809239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.100191"
                                 y3="0.055149"
                                 z3="0.34287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.376182"
                                 y3="-0.369937"
                                 z3="0.701144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.459166"
                                 y3="-0.329826"
                                 z3="0.35935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.111736"
                                 y3="-0.398385"
                                 z3="-0.499511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.784721"
                                 y3="1.344501"
                                 z3="-0.130569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.996958"
                                 y3="0.159804"
                                 z3="1.849288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.468432"
                                 y3="0.538911"
                                 z3="-0.100656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.428737"
                                 y3="0.091248"
                                 z3="-0.560845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.772157"
                                 y3="2.214688"
                                 z3="-0.582086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.304427"
                                 y3="0.637379"
                                 z3="1.809876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.112285"
                                 y3="1.799944"
                                 z3="-0.563295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.008905"
                                 y3="0.598867"
                                 z3="0.598142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.249181"
                                 y3="-1.203112"
                                 z3="1.861574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.121841"
                                 y3="-1.860222"
                                 z3="0.248752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.255752"
                                 y3="1.67801"
                                 z3="-0.147112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.441819"
                                 y3="0.193524"
                                 z3="2.790218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.518253"
                                 y3="0.212232"
                                 z3="-0.091589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.980059"
                                 y3="0.075121"
                                 z3="-1.510302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.510602"
                                 y3="3.210499"
                                 z3="-0.950698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.77864"
                                 y3="1.038767"
                                 z3="2.709534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H8Cl2N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.0560999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Cl2N2O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,19,9,16,17,10,11,20,21,12,13,1,2,7,8,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:29ClClO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s10;s8s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s9;s9;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4242958 0.1336889 0.1219743</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.5331 -140.9342 -136.1847</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.8261 6.7285 1.4851</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9824 -1.3835 3.3659 -6.8261 6.7285 1.4851</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.2677 -64.1908 51.7948 17.8288 -13.9969 -2.3329 -0.9523 -17.8229 -11.3642 -6.3701</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8165.8760 -1885.0486 -1221.1886 -3.9996 -207.2851 52.0352 135.2028 -130.8248 131.1361 -1760.6262 -1492.9792 -532.3091 106.4385 -37.9347 52.9414</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="-4.358887"
                                 y3="2.828532"
                                 z3="-1.456225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.804945"
                                 y3="1.070202"
                                 z3="0.209955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.896542"
                                 y3="-2.245198"
                                 z3="-0.059047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.897013"
                                 y3="-0.662024"
                                 z3="-2.815096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.255102"
                                 y3="-2.379271"
                                 z3="1.512528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.20743"
                                 y3="-1.485931"
                                 z3="-1.537595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.885991"
                                 y3="-1.75408"
                                 z3="0.571949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.329931"
                                 y3="-0.865062"
                                 z3="-1.674132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.03089"
                                 y3="-0.782963"
                                 z3="1.127487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.126327"
                                 y3="0.082342"
                                 z3="0.500501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.390948"
                                 y3="-0.329931"
                                 z3="0.826272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.444898"
                                 y3="-0.377565"
                                 z3="0.223042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.024254"
                                 y3="-0.359965"
                                 z3="-0.451919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.857446"
                                 y3="1.434254"
                                 z3="0.162345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.184451"
                                 y3="0.154118"
                                 z3="1.899748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.430763"
                                 y3="0.434468"
                                 z3="-0.383343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.358685"
                                 y3="0.064478"
                                 z3="-0.652646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.824212"
                                 y3="2.279087"
                                 z3="-0.419948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.519394"
                                 y3="0.578336"
                                 z3="1.735689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.105309"
                                 y3="1.760638"
                                 z3="-0.694094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.090563"
                                 y3="0.528477"
                                 z3="0.448417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.175475"
                                 y3="-0.785583"
                                 z3="2.224254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.168038"
                                 y3="-1.827894"
                                 z3="0.810287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.139925"
                                 y3="1.840425"
                                 z3="0.357379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.737325"
                                 y3="0.195921"
                                 z3="2.898726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.416034"
                                 y3="0.012719"
                                 z3="-0.59506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.786478"
                                 y3="0.019833"
                                 z3="-1.656888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.583485"
                                 y3="3.318527"
                                 z3="-0.660499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.100153"
                                 y3="0.939911"
                                 z3="2.588809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H8Cl2N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.0560999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Cl2N2O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,19,9,16,17,10,11,20,21,12,13,1,2,7,8,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:29ClClO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s10;s8s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s9;s9;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 10.448511 0.000000 5.282860 10.255881 0.000000 7.291557 5.236742 6.608141 0.000000 6.353001 8.863403 2.276434 6.238375 0.000000 6.282712 6.396868 4.427774 2.272778 4.020618 0.000000 5.223337 9.145489 1.288630 5.961693 1.293667 3.753842 0.000000 6.786220 5.226928 5.641747 1.290195 5.029920 1.290011 4.858933 0.000000 6.200809 6.191370 4.299914 4.390375 2.764701 2.766518 3.066478 3.115709 0.000000 4.671165 7.007341 3.661233 4.548390 2.890998 2.896933 2.544399 3.414646 1.530309 0.000000 6.945955 4.671572 5.692942 3.691334 4.238446 2.885293 4.514985 2.557755 1.522364 2.571531 0.000000 4.094185 8.375925 2.382204 5.306920 2.388645 3.370929 1.486974 4.252795 2.609560 1.423773 3.883282 0.000000 7.205529 4.095983 6.226097 2.385799 5.123430 2.397361 5.205993 1.493657 2.626227 3.320979 1.426798 4.519868 0.000000 4.101692 6.672500 4.777393 4.565805 4.280117 3.542771 3.801084 3.666622 2.555532 1.419264 2.934011 2.409642 3.449744 0.000000 7.824981 4.099097 6.824373 4.793585 5.126170 4.291118 5.577960 3.813338 2.526310 3.595037 1.419964 4.952262 2.412526 3.729672 0.000000 2.782810 9.276555 2.739111 5.958264 3.590771 4.272783 2.449307 5.100895 3.914573 2.493110 5.029550 1.413871 5.512988 2.814126 6.068091 0.000000 8.236909 2.782041 7.637099 2.709332 6.494189 3.621782 6.618365 2.454245 3.921256 4.630918 2.492939 5.885899 1.414619 4.507356 2.810974 6.804853 0.000000 2.792909 7.749982 4.989385 5.313604 5.061663 4.421772 4.286918 4.626799 3.871267 2.481926 4.324037 2.802943 4.666509 1.409768 5.095670 2.446419 5.641016 0.000000 8.793123 2.791692 8.135694 4.988011 6.491689 5.093592 6.915446 4.301630 3.850657 4.832641 2.486416 6.226927 2.810957 4.729136 1.410301 7.267439 2.448269 6.007782 0.000000 1.814580 8.982574 4.132318 5.949047 4.767691 4.714439 3.742219 5.246535 4.386355 2.856589 5.186359 2.418510 5.555900 2.427530 6.106593 1.400433 6.682956 1.408956 7.154605 0.000000 8.961648 1.813680 8.470221 4.108464 7.060793 4.804248 7.341500 3.750767 4.378057 5.236191 2.857894 6.601815 2.422719 5.038359 2.424824 7.567761 1.401171 6.229226 1.409181 7.389461 0.000000 6.641438 6.577748 4.603290 5.450277 2.715003 3.845596 3.318885 4.179711 1.106260 2.151451 2.148407 3.053132 3.490253 3.105516 2.560779 4.345687 4.635671 4.370622 3.968756 4.856328 4.804106 0.000000 6.662027 6.666025 3.851185 4.332100 2.270021 2.402179 2.729381 3.056681 1.100594 2.159465 2.162079 2.762681 2.924744 3.396575 3.263357 4.145891 4.261340 4.596051 4.499273 4.875273 4.880483 1.756636 0.000000 4.950235 5.719041 5.758367 4.406156 4.987620 3.828854 4.703474 3.586476 2.739417 2.171343 2.548600 3.408641 3.007885 1.094423 3.066369 3.908349 3.812421 2.157428 3.861789 3.412258 4.163777 3.237378 3.708980 0.000000 7.941035 4.953725 6.815272 5.780080 4.949002 4.984991 5.530952 4.711972 2.687393 3.736962 2.166001 4.997915 3.408542 3.969141 1.095274 6.126827 3.906191 5.295065 2.162097 6.229590 3.413552 2.253234 3.476753 3.422648 0.000000 2.945111 10.307024 2.378102 6.725950 3.851385 4.950833 2.612378 5.911939 4.778050 3.468036 5.988208 2.169559 6.452651 3.906146 7.057653 1.092454 7.775105 3.447410 8.289953 2.187014 8.585863 5.154431 4.838215 5.000441 7.078413 0.000000 8.618355 2.943227 8.167758 2.318718 7.231984 3.884731 7.255089 2.611122 4.792653 5.365994 3.467994 6.520898 2.168324 5.184228 3.903099 7.340464 1.092475 6.173661 3.448600 7.173152 2.187121 5.604376 5.013905 4.546337 4.998365 8.270958 0.000000 2.928504 7.771844 6.055329 5.709724 6.134983 5.201874 5.380222 5.197871 4.735997 3.468401 4.936496 3.896636 5.156607 2.180526 5.546683 3.436138 5.917258 1.093732 6.268153 2.178095 6.419416 5.210375 5.536457 2.488173 5.783297 4.353847 6.380492 0.000000 9.564756 2.929547 9.005731 6.051629 7.250145 6.169701 7.754451 5.394879 4.708426 5.693202 3.472582 7.083099 3.904492 5.541651 2.182245 8.111958 3.438487 6.778208 1.093541 7.960511 2.179598 4.625064 5.389002 4.633963 2.496503 9.139045 4.355558 6.965598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4264631 0.1312936 0.1192569</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= 228 229 230 230 230 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 57754 LenC2= 9551 LenP2D= 30642.</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= 242 RedAO= T EigKep= 4.93D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 227 228 228 228 228 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.63615176124</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.61560809639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020543664847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.15860898485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.543000888456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.15211369816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006495286692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.15325299162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001139293458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19432947315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041076481533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19939604884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005066575692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19961466165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218612813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19963154361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016881957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19963542440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003880790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19980518091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169756505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19980458959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000591311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19980506493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19980550235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000437419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19980576184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19980576913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19980576989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19980577010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19980577006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19980577008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1829.19980577</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.824232429003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.997210926323e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.500094830858e+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=439654442.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197204 IEndB=      197204 NGot=   939524096 MDV=   507043987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043987 LenY=   506984982</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.08391677e+00 1.48498946e+00 1.10377018e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034127896 0.029708322 -0.015597096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044904812 0.016395437 -0.001632306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.094036652 -0.022173108 -0.013918390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035580832 0.038198138 -0.082008368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061374582 -0.057377120 0.043548554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065579019 -0.071162934 0.003392350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020645884 0.063328787 -0.024109716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027365255 0.028041091 0.061378370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000907590 -0.031211053 0.010700232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001638738 -0.006022767 0.003581758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008996173 -0.006171918 0.000296782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003031501 0.016033325 -0.007636664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010163002 0.006911003 0.009651857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006608026 -0.000557941 0.000214219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004102351 -0.000505249 0.002610171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008893225 -0.010455285 0.003431925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000191340 -0.003102958 -0.013129045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158436 0.008708934 -0.003228257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005420016 0.004135743 0.007833936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022530201 -0.015591092 0.008591076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026262154 -0.009412903 0.002650630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004715414 0.006977911 -0.008019314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001553866 0.015398877 0.007817343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571929 -0.000667077 0.000444232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001505217 -0.000505405 0.000243485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004589336 0.000422803 0.000448004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002166110 -0.000156848 0.002391514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000236780 0.000544930 -0.000078889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000717368 0.000268359 0.000131606</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.094036652</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025543514</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">-1829.23917508788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23923052088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055432999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23922949547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001025408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23923010125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000605775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23923113529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001034040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23923120731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23923120852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23923120909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23923120912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23923120911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1829.23923121</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">1.822622003235e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.950293903909e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.477817533510e+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=439654442.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197204 IEndB=      197204 NGot=   939524096 MDV=   507043987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043987 LenY=   506984982</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=  29403 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="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-100.734156 -100.726042 -18.820638 -18.819156 -18.813297 -18.813033 -14.231629 -14.224246 -10.008123 -10.005140 -9.998687 -9.995720 -9.978245 -9.973408 -9.965229 -9.964774 -9.959757 -9.956416 -9.956095 -9.950420 -9.942824 -9.213098 -9.204996 -7.039104 -7.030981 -7.025067 -7.024563 -7.016952 -7.016499 -1.130582 -1.123026 -0.974593 -0.967161 -0.858472 -0.848977 -0.814725 -0.803337 -0.762953 -0.756030 -0.745885 -0.711422 -0.682243 -0.666230 -0.637309 -0.597973 -0.587097 -0.558848 -0.551865 -0.513277 -0.500993 -0.490622 -0.488534 -0.483095 -0.479599 -0.470387 -0.469916 -0.453538 -0.444402 -0.438557 -0.431019 -0.420711 -0.409857 -0.402233 -0.389212 -0.379713 -0.374478 -0.368018 -0.363488 -0.352715 -0.322627 -0.313749 -0.298993 -0.291326 -0.289389 -0.285200 -0.281339 -0.277766 -0.274589 -0.268516 -0.259023 -0.256032 -0.249844 -0.245056 -0.158602 -0.148982 -0.089360 -0.079122 -0.077083 -0.067400 -0.045688 -0.037062 0.038236 0.044588 0.050675 0.052210 0.079996 0.085198 0.092250 0.107996 0.113911 0.119605 0.123470 0.132802 0.136460 0.139278 0.146719 0.158339 0.166104 0.169201 0.185442 0.197395 0.203727 0.214840 0.220371 0.232826 0.242057 0.250854 0.253980 0.257806 0.267000 0.273672 0.296653 0.296929 0.301649 0.308994 0.312584 0.316171 0.323592 0.331426 0.334088 0.336689 0.340847 0.349165 0.355080 0.365938 0.369359 0.374472 0.382317 0.383219 0.391972 0.400795 0.424186 0.427232 0.439535 0.449312 0.465471 0.480101 0.482628 0.494871 0.499694 0.513698 0.518838 0.530478 0.542755 0.545368 0.559191 0.572264 0.577862 0.586913 0.588883 0.593211 0.609174 0.621060 0.639546 0.652257 0.657343 0.664513 0.669904 0.674117 0.679197 0.684594 0.695264 0.716558 0.737218 0.745869 0.750450 0.761033 0.769327 0.794515 0.810087 0.820886 0.834387 0.864035 0.890668 0.899872 0.910441 0.915423 0.940634 0.955275 0.968645 0.973805 0.988642 1.002274 1.021210 1.052883 1.092572 1.099793 1.113091 1.133140 1.166097 1.195684 1.213490 1.271760 1.279192 1.343480 1.355232 1.409616 1.425542 1.449103 1.549052 1.591464 1.719282 1.753807 5.845565 5.853720 5.878166 5.880885 5.886346 5.888716 8.783232 8.794205 22.219551 22.328578 22.486522 22.497571 22.534924 22.545217 22.616012 22.630647 22.636212 22.648665 22.675331 22.731103 22.744518 31.325238 31.333666 41.434888 41.448411 41.534511 41.544614 217.685388 217.697347</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">137.016865 137.016871 29.116211 29.116559 29.116510 29.116662 22.046757 22.046906 15.955925 15.953693 15.955949 15.953800 15.954945 15.955433 15.954339 15.952792 15.954336 15.952888 15.954446 15.953913 15.955135 21.398193 21.398175 20.478856 20.478864 20.497743 20.497961 20.497739 20.497896 2.498318 2.496813 2.818315 2.819294 1.701599 1.740353 2.277768 2.355695 1.800764 1.874412 2.039859 2.078836 1.954874 1.964418 1.821289 1.546367 1.560059 2.090828 2.099541 1.889943 1.957790 1.644951 1.710390 1.698717 1.713268 1.824521 1.523772 2.297314 2.164150 1.474378 1.363206 1.675999 1.684802 1.362625 1.268476 1.309662 1.445038 1.458949 1.562369 1.641505 1.765559 1.783079 2.405440 2.405507 2.000585 1.731387 2.292116 1.565607 2.369677 2.335482 1.961529 2.402522 2.219435 2.115486 2.441280 2.479069 1.571531 1.609971 1.784699 1.833356 2.725089 2.723922 2.904493 2.215783 2.334296 2.055242 1.480689 1.964307 1.569929 1.585349 1.635100 1.684922 1.618373 1.519629 1.660007 1.396274 1.784267 1.396419 1.840852 2.503894 2.581753 2.395934 1.221925 1.601052 2.280830 1.547368 1.550574 1.347016 1.358559 1.339043 1.775776 1.752066 1.551973 2.102487 1.729041 1.783460 1.554874 1.828912 1.645942 1.653073 2.003644 1.850820 2.047023 2.433381 2.024801 2.209204 1.982167 1.829008 1.846094 2.098981 1.671736 1.829854 1.999207 2.053911 2.041675 2.214548 2.217814 2.254803 2.313363 2.352119 2.355010 2.352960 2.415245 2.131274 2.612020 2.607387 2.168391 2.812933 2.802288 2.730379 2.708156 2.116887 2.460072 2.479112 2.580657 2.598457 2.809233 2.869367 2.882743 2.781111 2.697153 2.547602 2.536607 2.471351 2.563511 2.465613 2.461145 2.688746 2.638896 2.470946 2.519379 2.428534 2.532893 2.632226 2.513482 2.858971 2.900043 2.867126 2.807918 2.875284 2.993969 3.002622 2.863601 2.890345 2.991873 2.954778 3.327761 2.987822 3.551189 3.020655 3.003753 2.735181 2.935787 2.764408 2.845149 3.527834 3.880937 3.324545 3.037177 3.068100 4.875585 4.912186 5.338371 5.375830 16.517424 16.517540 16.515398 16.577109 16.516582 16.576200 34.862206 34.866365 57.408120 57.404234 57.409023 57.409165 57.407288 57.405898 57.410736 57.396341 57.400167 57.397635 57.387228 57.384256 57.383795 80.066500 80.066811 105.851431 105.849953 105.838985 105.837749 561.925612 561.934954</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.822622003235D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6552.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T19:05:03.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.021621 0.025586 -0.172178 -0.162693 -0.170319 -0.164179 0.034078 0.020592 -0.671656 0.371771 0.382295 0.187509 0.206533 -0.304059 -0.378105 -0.338434 -0.341666 -0.243831 -0.222944 -0.145263 -0.160184 0.271155 0.301193 0.258586 0.262920 0.304986 0.297780 0.263634 0.265270</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.81303 -14.23163 -14.22425 -10.00812 -10.00514 -9.99869 -9.99572 -9.97824 -9.97341 -9.96523 -9.96477 -9.95976 -9.95642 -9.95609 -9.95042 -9.94282 -9.21310 -9.20500 -7.03910 -7.03098 -7.02507 -7.02456 -7.01695 -7.01650 -1.13058 -1.12303 -0.97459 -0.96716 -0.85847 -0.84898 -0.81473 -0.80334 -0.76295 -0.75603 -0.74589 -0.71142 -0.68224 -0.66623 -0.63731 -0.59797 -0.58710 -0.55885 -0.55187 -0.51328 -0.50099 -0.49062 -0.48853 -0.48310 -0.47960 -0.47039 -0.46992 -0.45354 -0.44440 -0.43856 -0.43102 -0.42071 -0.40986 -0.40223 -0.38921 -0.37971 -0.37448 -0.36802 -0.36349 -0.35271 -0.32263 -0.31375 -0.29899 -0.29133 -0.28939 -0.28520 -0.28134 -0.27777 -0.27459 -0.26852 -0.25902 -0.25603 -0.24984 -0.24506</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.15860 -0.14898 -0.08936 -0.07912 -0.07708 -0.06740 -0.04569 -0.03706 0.03824 0.04459 0.05068 0.05221 0.08000 0.08520 0.09225 0.10800 0.11391 0.11960 0.12347 0.13280 0.13646 0.13928 0.14672 0.15834 0.16610 0.16920 0.18544 0.19739 0.20373 0.21484 0.22037 0.23283 0.24206 0.25085 0.25398 0.25781 0.26700 0.27367 0.29665 0.29693 0.30165 0.30899 0.31258 0.31617 0.32359 0.33143 0.33409 0.33669 0.34085 0.34916 0.35508 0.36594 0.36936 0.37447 0.38232 0.38322 0.39197 0.40079 0.42419 0.42723 0.43954 0.44931 0.46547 0.48010 0.48263 0.49487 0.49969 0.51370 0.51884 0.53048 0.54276 0.54537 0.55919 0.57226 0.57786 0.58691 0.58888 0.59321 0.60917 0.62106 0.63955 0.65226 0.65734 0.66451 0.66990 0.67412 0.67920 0.68459 0.69526 0.71656 0.73722 0.74587 0.75045 0.76103 0.76933 0.79451 0.81009 0.82089 0.83439 0.86404 0.89067 0.89987 0.91044 0.91542 0.94063 0.95527 0.96864 0.97380 0.98864 1.00227 1.02121 1.05288 1.09257 1.09979 1.11309 1.13314 1.16610 1.19568 1.21349 1.27176 1.27919 1.34348 1.35523 1.40962 1.42554 1.44910 1.54905 1.59146 1.71928 1.75381 5.84557 5.85372 5.87817 5.88089 5.88635 5.88872 8.78323 8.79420 22.21955 22.32858 22.48652 22.49757 22.53492 22.54522 22.61601 22.63065 22.63621 22.64867 22.67533 22.73110 22.74452 31.32524 31.33367 41.43489 41.44841 41.53451 41.54461 217.68539 217.69735</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="242">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="242">-100.73416 -100.72604 -18.82064 -18.81916 -18.81330 -18.81303 -14.23163 -14.22425 -10.00812 -10.00514 -9.99869 -9.99572 -9.97824 -9.97341 -9.96523 -9.96477 -9.95976 -9.95642 -9.95609 -9.95042 -9.94282 -9.21310 -9.20500 -7.03910 -7.03098 -7.02507 -7.02456 -7.01695 -7.01650 -1.13058 -1.12303 -0.97459 -0.96716 -0.85847 -0.84898 -0.81473 -0.80334 -0.76295 -0.75603 -0.74589 -0.71142 -0.68224 -0.66623 -0.63731 -0.59797 -0.58710 -0.55885 -0.55187 -0.51328 -0.50099 -0.49062 -0.48853 -0.48310 -0.47960 -0.47039 -0.46992 -0.45354 -0.44440 -0.43856 -0.43102 -0.42071 -0.40986 -0.40223 -0.38921 -0.37971 -0.37448 -0.36802 -0.36349 -0.35271 -0.32263 -0.31375 -0.29899 -0.29133 -0.28939 -0.28520 -0.28134 -0.27777 -0.27459 -0.26852 -0.25902 -0.25603 -0.24984 -0.24506 -0.15860 -0.14898 -0.08936 -0.07912 -0.07708 -0.06740 -0.04569 -0.03706 0.03824 0.04459 0.05068 0.05221 0.08000 0.08520 0.09225 0.10800 0.11391 0.11960 0.12347 0.13280 0.13646 0.13928 0.14672 0.15834 0.16610 0.16920 0.18544 0.19739 0.20373 0.21484 0.22037 0.23283 0.24206 0.25085 0.25398 0.25781 0.26700 0.27367 0.29665 0.29693 0.30165 0.30899 0.31258 0.31617 0.32359 0.33143 0.33409 0.33669 0.34085 0.34916 0.35508 0.36594 0.36936 0.37447 0.38232 0.38322 0.39197 0.40079 0.42419 0.42723 0.43954 0.44931 0.46547 0.48010 0.48263 0.49487 0.49969 0.51370 0.51884 0.53048 0.54276 0.54537 0.55919 0.57226 0.57786 0.58691 0.58888 0.59321 0.60917 0.62106 0.63955 0.65226 0.65734 0.66451 0.66990 0.67412 0.67920 0.68459 0.69526 0.71656 0.73722 0.74587 0.75045 0.76103 0.76933 0.79451 0.81009 0.82089 0.83439 0.86404 0.89067 0.89987 0.91044 0.91542 0.94063 0.95527 0.96864 0.97380 0.98864 1.00227 1.02121 1.05288 1.09257 1.09979 1.11309 1.13314 1.16610 1.19568 1.21349 1.27176 1.27919 1.34348 1.35523 1.40962 1.42554 1.44910 1.54905 1.59146 1.71928 1.75381 5.84557 5.85372 5.87817 5.88089 5.88635 5.88872 8.78323 8.79420 22.21955 22.32858 22.48652 22.49757 22.53492 22.54522 22.61601 22.63065 22.63621 22.64867 22.67533 22.73110 22.74452 31.32524 31.33367 41.43489 41.44841 41.53451 41.54461 217.68539 217.69735</array>
                        <matrix cols="242"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">0.74384 1.22401 0.97476 1.01013 1.09134 0.92787 1.79287 1.79572 1.79876 0.22798 0.22774 0.22794 0.79867 0.83519 0.86907 0.76523 0.81585 0.89625 0.74384 1.22400 0.97480 1.01007 1.09193 0.92764 1.78349 1.80062 1.80320 0.22877 0.22780 0.22705 0.67878 0.89273 0.93149 0.58571 0.93163 0.95297 1.13277 0.85881 0.99274 0.93197 0.93869 1.24838 1.09655 0.24977 0.39525 0.34133 1.13277 0.85881 0.99236 0.93128 1.19368 1.10997 0.98107 0.37180 0.37980 0.23982 1.13276 0.85882 0.99089 0.93535 1.12174 1.21751 0.94833 0.33626 0.38333 0.26817 1.13276 0.85880 0.99055 0.93847 0.91634 1.00185 1.36972 0.21644 0.32651 0.43968 1.15967 0.83047 0.89345 0.65782 0.95709 0.99711 0.95203 0.16882 0.20063 0.17261 1.15967 0.83045 0.89284 0.66145 0.95939 0.96408 0.98262 0.14176 0.25938 0.13151 1.17420 0.81409 0.72117 0.72147 0.83179 0.93735 0.93291 0.06400 0.20155 0.24470 1.17442 0.81388 0.75962 0.39460 0.88531 0.90352 0.77826 -0.12904 -0.12751 0.13891 1.17440 0.81386 0.75586 0.40109 0.90771 0.77320 0.89361 -0.10954 0.17328 -0.22250 1.17438 0.81383 0.76153 0.43357 0.93027 0.77867 0.86273 -0.10154 -0.01129 0.13706 1.17439 0.81377 0.75865 0.45394 0.89487 0.84113 0.83112 -0.10029 0.18056 -0.06190 1.17437 0.81399 0.75156 0.57359 0.93181 0.89749 0.79120 0.17968 0.01899 0.20608 1.17440 0.81402 0.75510 0.55621 0.90114 0.77805 0.93305 0.08956 0.21574 0.17145 1.17435 0.81396 0.75320 0.57094 0.94571 0.89840 0.78171 0.18562 0.02182 0.17856 1.17435 0.81395 0.75196 0.58397 0.89133 0.77249 0.96203 0.09735 0.17495 0.11664 1.17440 0.81403 0.75680 0.53791 0.88558 0.94358 0.77961 -0.01607 0.17083 0.18385 1.17440 0.81403 0.75660 0.54232 0.91031 0.77488 0.92219 0.06814 0.20231 0.05932 1.17447 0.81397 0.74680 0.67401 0.85113 0.87909 0.81409 -0.01827 -0.02028 0.19585 1.17447 0.81396 0.74635 0.67893 0.77394 0.82329 0.94634 -0.02725 0.21380 -0.02634 0.50793 0.23632 0.50062 0.21239 0.51359 0.23111 0.51346 0.22934 0.50170 0.19043 0.50052 0.18655 0.50998 0.22465 0.50957 0.22158</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.023214 -0.016525 -0.186273 -0.191359 -0.193151 -0.191122 0.010303 0.016850 -0.643225 0.408021 0.439020 0.220793 0.213760 -0.338757 -0.388701 -0.324270 -0.339018 -0.230521 -0.224494 -0.110872 -0.117504 0.255748 0.286987 0.255301 0.257207 0.307872 0.312930 0.265367 0.268846</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.28425542e+00 1.61223996e+00 1.52696849e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2643 4.0979 3.8812</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5201</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.8351 -141.4568 -136.9807</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.3344 6.2192 1.0212</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4109 -1.0326 3.4435 -7.3344 6.2192 1.0212</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.5977 -53.1537 80.8706 25.8961 -11.7482 23.4664 8.0924 -13.9424 3.2311 -3.8501</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8371.7951 -1865.6050 -1260.9177 11.1228 -300.4340 1.4610 171.3392 -215.8363 158.2014 -1827.8236 -1521.0210 -543.9944 94.0102 -85.9267 50.6887</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">-1829.2392312</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.236E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.891E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.7924504,-0.7677163,2.5601667,-5.4529315,4.6238497,0.7592124</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H8Cl2N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2842554 1.61224 1.5269685</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="-4.35888748"
                        y3="2.82853225"
                        z3="-1.45622527">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010017 0.000003406 0.000005859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004808 -0.000008956 0.000012988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000095310 -0.000012011 -0.000080022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000040071 0.000033608 -0.000069433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000031393 0.000032446 0.000007807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009934 0.000012969 0.000004913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000094943 0.000002345 0.000033001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000054276 -0.000049755 0.000028290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000079068 0.000034888 -0.000002243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000040522 0.000011659 0.000002306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012138 -0.000021279 0.000017239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000017732 0.000015604 -0.000009949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000038295 0.000021296 0.000025899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002240 -0.000006498 -0.000014525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003235 -0.000006521 0.000012008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000021789 -0.000054395 0.000049071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000025571 -0.000018289 0.000014636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005501 -0.000013560 0.000003659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000022162 -0.000010816 0.000004533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000024140 0.000056728 -0.000022302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000045544 0.000009766 -0.000004491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005193 -0.000016038 -0.000002022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010623 -0.000022444 -0.000003083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002718 -0.000004593 0.000000403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006888 -0.000005283 -0.000000245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004307 0.000016547 -0.000025529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004939 0.000002230 0.000002963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001434 0.000005359 0.000001126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001237 -0.000008407 0.000007142</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.80494538"
                        y3="1.07020165"
                        z3="0.20995453"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.89654227"
                        y3="-2.24519788"
                        z3="-0.05904651"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.8970131"
                        y3="-0.66202443"
                        z3="-2.81509583"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.2551018"
                        y3="-2.37927059"
                        z3="1.51252844"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.20743028"
                        y3="-1.48593052"
                        z3="-1.53759465"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.88599065"
                        y3="-1.75407957"
                        z3="0.57194909"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.32993135"
                        y3="-0.86506178"
                        z3="-1.6741322"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.03089016"
                        y3="-0.78296288"
                        z3="1.12748688"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.12632709"
                        y3="0.08234233"
                        z3="0.50050085"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.39094831"
                        y3="-0.3299309"
                        z3="0.82627236"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.44489842"
                        y3="-0.3775649"
                        z3="0.22304217"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.02425438"
                        y3="-0.35996481"
                        z3="-0.45191903"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.85744581"
                        y3="1.43425351"
                        z3="0.16234454"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.18445063"
                        y3="0.15411759"
                        z3="1.89974782"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.43076302"
                        y3="0.43446834"
                        z3="-0.38334347"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.35868504"
                        y3="0.06447778"
                        z3="-0.65264598"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.82421175"
                        y3="2.27908732"
                        z3="-0.41994761"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.51939355"
                        y3="0.57833561"
                        z3="1.73568932"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.10530907"
                        y3="1.76063767"
                        z3="-0.69409449"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.09056326"
                        y3="0.52847661"
                        z3="0.44841725"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.17547482"
                        y3="-0.78558262"
                        z3="2.22425434"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.16803796"
                        y3="-1.82789399"
                        z3="0.8102871"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.1399248"
                        y3="1.84042471"
                        z3="0.35737881"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.73732464"
                        y3="0.19592094"
                        z3="2.89872559"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.41603427"
                        y3="0.0127186"
                        z3="-0.59505967"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.78647815"
                        y3="0.01983278"
                        z3="-1.65688811"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.58348518"
                        y3="3.31852728"
                        z3="-0.6604986"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.10015289"
                        y3="0.93991092"
                        z3="2.58880934"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.0560999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8Cl2N2O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,19,9,16,17,10,11,20,21,12,13,1,2,7,8,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:29ClClO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s10;s8s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s9;s9;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254009</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H8Cl2N2O4)]</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="-4.35889"
                        y3="2.82853"
                        z3="-1.45623"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.80495"
                        y3="1.0702"
                        z3="0.20996"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.89654"
                        y3="-2.2452"
                        z3="-0.05905"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.89701"
                        y3="-0.66202"
                        z3="-2.8151"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.2551"
                        y3="-2.37927"
                        z3="1.51253"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.20743"
                        y3="-1.48593"
                        z3="-1.5376"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.88599"
                        y3="-1.75408"
                        z3="0.57195"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.32993"
                        y3="-0.86506"
                        z3="-1.67413"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.03089"
                        y3="-0.78296"
                        z3="1.12749"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.12633"
                        y3="0.08234"
                        z3="0.5005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.39095"
                        y3="-0.32993"
                        z3="0.82627"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4449"
                        y3="-0.37757"
                        z3="0.22304"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.02425"
                        y3="-0.35997"
                        z3="-0.45192"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.85745"
                        y3="1.43425"
                        z3="0.16235"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.18445"
                        y3="0.15412"
                        z3="1.89975"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.43076"
                        y3="0.43447"
                        z3="-0.38334"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.35869"
                        y3="0.06448"
                        z3="-0.65265"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.82421"
                        y3="2.27909"
                        z3="-0.41995"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.51939"
                        y3="0.57834"
                        z3="1.73569"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.10531"
                        y3="1.76064"
                        z3="-0.69409"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.09056"
                        y3="0.52848"
                        z3="0.44842"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.17548"
                        y3="-0.78558"
                        z3="2.22425"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.16804"
                        y3="-1.82789"
                        z3="0.81029"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.13993"
                        y3="1.84043"
                        z3="0.35738"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.73733"
                        y3="0.19592"
                        z3="2.89873"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.41603"
                        y3="0.01272"
                        z3="-0.59506"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.78648"
                        y3="0.01983"
                        z3="-1.65689"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.58349"
                        y3="3.31853"
                        z3="-0.6605"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.10015"
                        y3="0.93991"
                        z3="2.58881"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C13H8Cl2N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.0560999999998</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/C13H8Cl2N2O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,19,9,16,17,10,11,20,21,12,13,1,2,7,8,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:29ClClO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s10;s8s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s9;s9;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27446.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000254009-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254009</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000273 0.000066 0.085802 0.025283</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.554215e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1820.6151590457</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.358887"
                                 y3="2.828532"
                                 z3="-1.456225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.804945"
                                 y3="1.070202"
                                 z3="0.209955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.896542"
                                 y3="-2.245198"
                                 z3="-0.059047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.897013"
                                 y3="-0.662024"
                                 z3="-2.815096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.255102"
                                 y3="-2.379271"
                                 z3="1.512528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.20743"
                                 y3="-1.485931"
                                 z3="-1.537595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.885991"
                                 y3="-1.75408"
                                 z3="0.571949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.329931"
                                 y3="-0.865062"
                                 z3="-1.674132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.03089"
                                 y3="-0.782963"
                                 z3="1.127487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.126327"
                                 y3="0.082342"
                                 z3="0.500501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.390948"
                                 y3="-0.329931"
                                 z3="0.826272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.444898"
                                 y3="-0.377565"
                                 z3="0.223042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.024254"
                                 y3="-0.359965"
                                 z3="-0.451919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.857446"
                                 y3="1.434254"
                                 z3="0.162345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.184451"
                                 y3="0.154118"
                                 z3="1.899748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.430763"
                                 y3="0.434468"
                                 z3="-0.383343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.358685"
                                 y3="0.064478"
                                 z3="-0.652646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.824212"
                                 y3="2.279087"
                                 z3="-0.419948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.519394"
                                 y3="0.578336"
                                 z3="1.735689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.105309"
                                 y3="1.760638"
                                 z3="-0.694094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.090563"
                                 y3="0.528477"
                                 z3="0.448417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.175475"
                                 y3="-0.785583"
                                 z3="2.224254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.168038"
                                 y3="-1.827894"
                                 z3="0.810287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.139925"
                                 y3="1.840425"
                                 z3="0.357379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.737325"
                                 y3="0.195921"
                                 z3="2.898726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.416034"
                                 y3="0.012719"
                                 z3="-0.59506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.786478"
                                 y3="0.019833"
                                 z3="-1.656888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.583485"
                                 y3="3.318527"
                                 z3="-0.660499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.100153"
                                 y3="0.939911"
                                 z3="2.588809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H8Cl2N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.0560999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Cl2N2O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,19,9,16,17,10,11,20,21,12,13,1,2,7,8,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:29ClClO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s10;s8s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s9;s9;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 10.448510 0.000000 5.282860 10.255881 0.000000 7.291557 5.236743 6.608141 0.000000 6.353001 8.863403 2.276433 6.238375 0.000000 6.282711 6.396868 4.427773 2.272779 4.020618 0.000000 5.223337 9.145489 1.288630 5.961693 1.293667 3.753842 0.000000 6.786219 5.226928 5.641746 1.290196 5.029920 1.290011 4.858933 0.000000 6.200808 6.191369 4.299914 4.390375 2.764702 2.766518 3.066479 3.115709 0.000000 4.671165 7.007340 3.661233 4.548390 2.890998 2.896933 2.544399 3.414646 1.530309 0.000000 6.945954 4.671572 5.692942 3.691334 4.238446 2.885293 4.514985 2.557755 1.522364 2.571531 0.000000 4.094185 8.375924 2.382204 5.306919 2.388645 3.370929 1.486974 4.252794 2.609560 1.423772 3.883281 0.000000 7.205528 4.095983 6.226096 2.385799 5.123430 2.397361 5.205993 1.493657 2.626227 3.320979 1.426797 4.519867 0.000000 4.101691 6.672500 4.777393 4.565806 4.280118 3.542773 3.801085 3.666622 2.555532 1.419265 2.934011 2.409642 3.449744 0.000000 7.824980 4.099096 6.824373 4.793586 5.126171 4.291119 5.577961 3.813339 2.526310 3.595038 1.419965 4.952262 2.412526 3.729672 0.000000 2.782810 9.276554 2.739111 5.958264 3.590771 4.272783 2.449306 5.100894 3.914573 2.493110 5.029550 1.413871 5.512988 2.814126 6.068091 0.000000 8.236908 2.782040 7.637099 2.709332 6.494189 3.621783 6.618366 2.454246 3.921256 4.630918 2.492939 5.885899 1.414620 4.507356 2.810974 6.804853 0.000000 2.792908 7.749982 4.989384 5.313604 5.061663 4.421772 4.286919 4.626799 3.871267 2.481926 4.324037 2.802943 4.666509 1.409768 5.095671 2.446419 5.641016 0.000000 8.793123 2.791691 8.135695 4.988011 6.491690 5.093593 6.915447 4.301631 3.850657 4.832641 2.486417 6.226928 2.810957 4.729137 1.410301 7.267440 2.448269 6.007782 0.000000 1.814580 8.982574 4.132319 5.949047 4.767691 4.714440 3.742220 5.246535 4.386356 2.856590 5.186359 2.418511 5.555900 2.427530 6.106593 1.400433 6.682956 1.408955 7.154605 0.000000 8.961647 1.813680 8.470221 4.108463 7.060793 4.804249 7.341501 3.750767 4.378057 5.236190 2.857894 6.601815 2.422719 5.038359 2.424824 7.567761 1.401171 6.229226 1.409180 7.389460 0.000000 6.641437 6.577747 4.603290 5.450277 2.715003 3.845596 3.318885 4.179710 1.106259 2.151450 2.148407 3.053131 3.490252 3.105516 2.560780 4.345686 4.635671 4.370622 3.968756 4.856328 4.804106 0.000000 6.662026 6.666025 3.851185 4.332100 2.270021 2.402179 2.729381 3.056680 1.100594 2.159464 2.162079 2.762680 2.924743 3.396575 3.263357 4.145891 4.261340 4.596051 4.499274 4.875273 4.880483 1.756636 0.000000 4.950235 5.719041 5.758367 4.406156 4.987620 3.828855 4.703475 3.586476 2.739418 2.171344 2.548600 3.408641 3.007886 1.094423 3.066369 3.908350 3.812421 2.157428 3.861789 3.412258 4.163777 3.237378 3.708980 0.000000 7.941035 4.953725 6.815273 5.780081 4.949003 4.984992 5.530953 4.711973 2.687394 3.736962 2.166002 4.997916 3.408542 3.969142 1.095274 6.126827 3.906191 5.295066 2.162098 6.229591 3.413552 2.253235 3.476753 3.422649 0.000000 2.945110 10.307023 2.378102 6.725950 3.851386 4.950833 2.612378 5.911938 4.778050 3.468036 5.988208 2.169560 6.452650 3.906145 7.057653 1.092454 7.775105 3.447409 8.289954 2.187014 8.585863 5.154431 4.838215 5.000441 7.078413 0.000000 8.618354 2.943227 8.167757 2.318718 7.231984 3.884732 7.255090 2.611122 4.792653 5.365994 3.467994 6.520898 2.168324 5.184229 3.903099 7.340464 1.092475 6.173661 3.448599 7.173151 2.187120 5.604376 5.013905 4.546336 4.998365 8.270957 0.000000 2.928503 7.771844 6.055329 5.709723 6.134983 5.201874 5.380222 5.197871 4.735997 3.468401 4.936495 3.896636 5.156606 2.180525 5.546683 3.436138 5.917258 1.093732 6.268153 2.178094 6.419415 5.210375 5.536457 2.488173 5.783297 4.353847 6.380492 0.000000 9.564755 2.929546 9.005731 6.051629 7.250146 6.169701 7.754452 5.394879 4.708426 5.693202 3.472582 7.083099 3.904492 5.541651 2.182244 8.111958 3.438486 6.778209 1.093541 7.960511 2.179598 4.625065 5.389002 4.633963 2.496503 9.139045 4.355557 6.965598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H8Cl2N2O4</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="-4.557552"
                                 y3="-2.718996"
                                 z3="-0.012139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.747274"
                                 y3="-1.005296"
                                 z3="-0.224609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.864759"
                                 y3="2.489483"
                                 z3="0.535933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.641065"
                                 y3="-0.263026"
                                 z3="2.939496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.095292"
                                 y3="3.08888"
                                 z3="-0.764783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.083174"
                                 y3="1.046023"
                                 z3="1.927129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.816539"
                                 y3="2.203519"
                                 z3="-0.156906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.17593"
                                 y3="0.360654"
                                 z3="1.910284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.052086"
                                 y3="1.348479"
                                 z3="-0.82263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.111274"
                                 y3="0.374091"
                                 z3="-0.62513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.433142"
                                 y3="0.745999"
                                 z3="-0.60516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.437574"
                                 y3="0.77221"
                                 z3="-0.294136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.958115"
                                 y3="0.287756"
                                 z3="0.639897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.902419"
                                 y3="-1.021637"
                                 z3="-0.775579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.302206"
                                 y3="0.634859"
                                 z3="-1.722602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.488841"
                                 y3="-0.150735"
                                 z3="-0.089096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.261127"
                                 y3="-0.247888"
                                 z3="0.767941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.933395"
                                 y3="-1.967618"
                                 z3="-0.603382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.608793"
                                 y3="0.112421"
                                 z3="-1.628583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.220751"
                                 y3="-1.515593"
                                 z3="-0.251896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.071556"
                                 y3="-0.327367"
                                 z3="-0.372309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.00039"
                                 y3="1.747805"
                                 z3="-1.852968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.087203"
                                 y3="2.2182"
                                 z3="-0.162713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.098232"
                                 y3="-1.382459"
                                 z3="-1.033003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.939152"
                                 y3="0.973448"
                                 z3="-2.698909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.478474"
                                 y3="0.218085"
                                 z3="0.190284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.604547"
                                 y3="-0.584706"
                                 z3="1.748817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.737325"
                                 y3="-3.035578"
                                 z3="-0.734791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.250316"
                                 y3="0.048216"
                                 z3="-2.511848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H8Cl2N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.0560999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Cl2N2O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,19,9,16,17,10,11,20,21,12,13,1,2,7,8,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:29ClClO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s10;s8s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s9;s9;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4264630 0.1312936 0.1192569</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= 11325 NPrTT= 57754 LenC2= 9551 LenP2D= 30642.</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= 242 RedAO= T EigKep= 4.93D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 227 227 227 228 228 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.65545377796</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.51284441523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.142609362735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.18419681068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.671352395457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.19419370299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009996892308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.21083086759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016637164598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23384930409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023018436503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23876849037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004919186279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23904093915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000272448774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23906506831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024129159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23906801460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002946295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23924497191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176957306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23923378951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011182393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23924530977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011520259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23924560658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23924571265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23924571468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23924571556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23924571601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23924571601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1829.23924571598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1829.23924572</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.822621836856e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.950293489369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.477817247752e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654834.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197596 IEndB=      197596 NGot=   939524096 MDV=   507043595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043595 LenY=   506984590</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523560 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=439466149.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.47D-14 1.11D-09 XBig12= 6.86D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.47D-14 1.11D-09 XBig12= 9.40D+02 8.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.47D-14 1.11D-09 XBig12= 2.00D+00 2.39D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.47D-14 1.11D-09 XBig12= 3.59D-03 4.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.47D-14 1.11D-09 XBig12= 8.26D-07 6.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.47D-14 1.11D-09 XBig12= 9.61D-11 9.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.47D-14 1.11D-09 XBig12= 2.61D-14 2.32D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 458 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 197.46 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">274.587 -14.567 172.713 -25.203 -8.987 145.094</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">541.668 -66.331 378.621 -77.418 -49.271 334.295</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">PT2526.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T19:15:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.023226 -0.016514 -0.186285 -0.191347 -0.193169 -0.191068 0.010329 0.016813 -0.643343 0.408058 0.439083 0.220908 0.213767 -0.338856 -0.388690 -0.324202 -0.339058 -0.230572 -0.224447 -0.110835 -0.117546 0.255783 0.286971 0.255265 0.257209 0.307838 0.312934 0.265361 0.268840</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.023226 -0.016514 -0.186285 -0.191347 -0.193169 -0.191068 0.010329 0.016813 -0.100590 0.408058 0.439083 0.220908 0.213767 -0.083591 -0.131481 -0.016364 -0.026124 0.034789 0.044393 -0.110835 -0.117546</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.37015557e+00 -1.02802025e+00 -1.90937312e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.74586924e+02 -1.45671308e+01 1.72713485e+02 -2.52033175e+01 -8.98668058e+00 1.45094019e+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">-3.9748 -3.5363 -0.0010 -0.0009 0.0009 3.0601 13.9084 19.2568 32.8014</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">13.7382 18.7977 32.7880 49.8287 63.0525 95.8157 114.2723 146.4347 153.4165 156.8583 176.8072 189.1749 261.2557 296.9205 321.0955 331.2296 357.2334 368.1110 372.9377 386.4265 411.3629 429.0090 443.1619 487.5084 511.1118 534.9778 577.7286 640.4476 644.3497 658.7052 671.3585 683.6672 695.6928 719.4931 731.4120 778.0078 780.8525 822.8232 832.6259 847.1314 862.1487 908.3938 916.9799 923.5467 968.2575 972.3668 1053.9030 1057.8174 1093.8428 1095.3754 1146.1293 1149.0469 1181.4226 1198.7045 1205.4985 1206.9133 1216.7443 1259.2320 1276.0256 1307.6492 1351.2565 1356.9561 1377.4457 1383.6288 1402.2861 1404.3650 1431.9521 1468.6785 1470.8534 1566.2643 1570.4986 1600.3282 1602.5208 3007.6857 3082.4465 3145.0534 3148.8962 3175.0545 3177.1316 3188.4317 3188.9498</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">10.5983 10.8535 13.8662 12.7689 13.5598 6.7057 6.9296 7.6372 10.4331 6.5352 15.1075 12.0606 6.8977 7.2245 4.9289 8.7391 4.2357 9.2102 6.9698 7.5139 4.3296 3.4702 5.1153 4.3926 4.7288 4.9593 5.2815 6.1501 6.7308 4.8740 6.4795 8.3476 8.6616 5.6990 6.9003 3.8824 6.5151 1.3413 3.1041 2.3534 4.9297 1.4492 1.6760 1.5702 1.3667 1.3898 3.3320 3.0750 2.6700 2.9392 1.5641 1.6676 2.5016 6.0431 1.3125 3.9026 3.7319 1.4402 1.2928 1.6713 4.3356 4.5225 6.3211 5.1897 3.9958 4.5401 1.2430 2.7575 2.4847 8.2162 8.1337 7.1580 7.2001 1.0669 1.0918 1.0901 1.0889 1.0963 1.0962 1.0929 1.0925</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0012 0.0023 0.0088 0.0187 0.0318 0.0363 0.0533 0.0965 0.1447 0.0947 0.2783 0.2543 0.2774 0.3753 0.2994 0.5649 0.3185 0.7353 0.5711 0.6611 0.4317 0.3763 0.5919 0.6151 0.7278 0.8363 1.0386 1.4863 1.6465 1.2460 1.7207 2.2988 2.4699 1.7382 2.1749 1.3846 2.3405 0.5351 1.2679 0.9951 2.1589 0.7046 0.8303 0.7891 0.7549 0.7742 2.1805 2.0273 1.8822 2.0778 1.2105 1.2972 2.0572 5.1160 1.1238 3.3493 3.2552 1.3455 1.2402 1.6838 4.6642 4.9064 7.0663 5.8537 4.6295 5.2756 1.5017 3.5045 3.1671 11.8755 11.8198 10.8009 10.8942 5.6862 6.1121 6.3528 6.3613 6.5116 6.5194 6.5463 6.5461</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.1922 1.1850 0.3174 0.6416 0.6521 0.3696 0.2902 1.1497 1.4262 0.9142 3.7449 0.1887 0.7950 0.1696 1.3096 2.7654 0.6665 3.0509 3.5372 4.9682 2.0520 1.6007 5.5573 7.7473 20.7184 8.5639 12.1641 5.1800 5.1699 1.1629 10.3512 5.4398 33.5806 9.0678 24.8915 13.2694 4.6310 32.9858 29.9606 9.0166 45.4180 24.2305 7.8535 9.6362 0.0720 1.9066 10.1527 32.6181 47.6831 18.0500 18.1658 15.2290 25.8870 164.7876 28.3811 155.9978 76.3223 1.5462 1.9833 7.8268 63.6124 38.4941 68.2905 61.7310 34.0202 32.2437 36.6508 187.1640 40.7086 4.8660 2.7385 9.1700 6.2753 6.1489 5.9022 5.2029 3.6730 1.0536 0.9339 8.5838 10.3939</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,19,9,16,17,10,11,20,21,12,13,1,2,7,8,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:29ClClO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s7s10;s8s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s9;s9;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
