<?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-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000159929</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.9048"
                        y3="3.5562"
                        z3="-1.2183"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.8825"
                        y3="3.2317"
                        z3="1.8487"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.3124"
                        y3="-4.0986"
                        z3="-0.5188"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.9703"
                        y3="-2.3452"
                        z3="-0.4450"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.7538"
                        y3="0.1236"
                        z3="1.1980"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.7421"
                        y3="1.5244"
                        z3="-0.7627"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.2373"
                        y3="-3.6504"
                        z3="-0.1075"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.0229"
                        y3="1.3427"
                        z3="-2.3582"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.4518"
                        y3="1.7002"
                        z3="0.8291"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2234"
                        y3="-1.7175"
                        z3="-0.0362"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9030"
                        y3="-1.5202"
                        z3="-1.2506"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9824"
                        y3="-0.0933"
                        z3="-0.4041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.7920"
                        y3="-0.7163"
                        z3="-0.8173"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3949"
                        y3="-0.3232"
                        z3="-0.4895"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6149"
                        y3="-0.4655"
                        z3="0.7934"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.8402"
                        y3="-2.0945"
                        z3="1.1516"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.0238"
                        y3="-1.4701"
                        z3="1.5556"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.6025"
                        y3="0.9138"
                        z3="-1.1382"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.4280"
                        y3="0.9203"
                        z3="-1.1097"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.8123"
                        y3="-0.4706"
                        z3="0.8280"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.8849"
                        y3="2.0321"
                        z3="-0.4023"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.2693"
                        y3="0.6413"
                        z3="1.5356"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.2555"
                        y3="1.0864"
                        z3="0.3981"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.3055"
                        y3="1.8926"
                        z3="0.9203"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4555"
                        y3="-1.2537"
                        z3="-2.2154"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.7983"
                        y3="-2.0913"
                        z3="-1.5315"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.3532"
                        y3="-0.4273"
                        z3="-1.7653"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.4213"
                        y3="-2.8625"
                        z3="1.7966"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4854"
                        y3="-1.7812"
                        z3="2.4908"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.0990"
                        y3="1.0240"
                        z3="-2.1410"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.8068"
                        y3="-1.4374"
                        z3="1.3230"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.5962"
                        y3="0.5139"
                        z3="2.5646"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.0137"
                        y3="0.6313"
                        z3="-3.0837"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.1129"
                        y3="1.7821"
                        z3="-2.2510"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.8683"
                        y3="2.4279"
                        z3="0.2649"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.8771"
                        y3="1.4049"
                        z3="1.6970"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <formula concise="C 15 H 12 Cl 2 N 6 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.1060999999998</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/C15H12Cl2N6O/c16-11-3-1-8(5-12(11)17)7-23(22-24)9-2-4-13-10(6-9)14(18)21-15(19)20-13/h1-6H,7,18-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,22,17,19,13,11,14,10,12,24,21,15,18,23,2,1,8,9,5,6,7,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1/rA:36ClClO1NN2N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;;;s4;s4;;s10s12;s11;s5s12;s10;s15s16;s6s8s12;s14;s14;s1s19;s20;s5s6s9;s2s21s22;s11;s11;s13;s16;s17;s19;s20;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7788.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=000159929.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000159929</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 4 4 4 5 5 6 6 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 20 20 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 24 7 7 10 11 15 23 18 23 18 33 34 23 35 36 13 16 14 25 26 13 15 18 27 19 20 17 17 28 29 21 30 22 31 24 24 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7289 1.7286 1.2353 1.3743 1.4093 1.4831 1.3446 1.3485 1.3463 1.3427 1.4171 1.0161 1.0162 1.412 1.0106 1.0106 1.3913 1.3905 1.5013 1.0964 1.0985 1.4057 1.4045 1.392 1.0839 1.39 1.3899 1.3927 1.3979 1.0869 1.0883 1.3947 1.0875 1.3949 1.0862 1.3949 1.3949 1.0872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">7 7 10 15 18 3 18 18 33 23 23 35 4 4 13 4 4 4 14 14 25 13 13 15 10 10 12 11 11 19 5 5 12 10 10 17 15 15 16 6 6 8 14 14 21 14 14 22 1 1 19 20 20 24 5 5 6 2 2 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">10 11 11 23 23 4 33 34 34 35 36 36 13 16 16 14 25 26 25 26 26 15 18 18 12 27 27 19 20 20 12 17 17 17 28 28 16 29 29 8 12 12 21 30 30 22 31 31 19 24 24 24 32 32 6 9 9 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">121.0865 122.6504 116.263 116.7085 114.6349 115.5887 113.9835 113.9725 111.7115 119.4579 119.4508 121.0913 120.2531 120.1832 119.5637 111.9741 110.8864 111.2397 112.7074 106.0877 103.5332 120.9674 122.8801 116.1525 119.9992 121.1613 118.8014 119.6613 119.6293 120.7094 121.461 120.7218 117.8171 120.0909 121.8402 118.0639 121.5616 119.7663 118.6718 116.6826 123.9259 119.3916 119.6456 120.0832 120.2712 119.6499 121.6599 118.6841 117.8462 122.1552 119.9985 119.9863 119.027 120.9865 127.1173 116.3925 116.4902 122.1702 117.8195 120.0103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">10 11 7 7 11 11 7 7 7 10 10 10 23 23 15 15 23 23 18 18 33 33 34 34 35 35 36 36 4 4 16 16 4 4 13 13 4 4 25 25 26 26 15 15 18 18 13 13 18 18 13 13 15 15 11 11 20 20 11 11 19 19 5 5 12 12 10 10 28 28 14 14 30 30 14 14 31 31 1 1 19 19 20 20 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">7 7 10 10 10 10 11 11 11 11 11 11 15 15 23 23 18 18 23 23 18 18 18 18 23 23 23 23 13 13 13 13 16 16 16 16 14 14 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">3 3 13 16 13 16 14 25 26 14 25 26 12 17 6 9 8 12 5 9 6 12 6 12 5 6 5 6 12 27 12 27 17 28 17 28 19 20 19 20 19 20 10 27 10 27 5 17 5 17 6 8 6 8 21 30 21 30 22 31 22 31 16 29 16 29 15 29 15 29 1 24 1 24 24 32 24 32 2 22 2 22 2 21 2 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-179.9992 0.0687 -149.9819 30.0639 29.9543 -149.9998 -118.0493 115.1155 0.468 62.0156 -64.8196 -179.4671 -0.0032 179.9944 -0.0023 179.9791 179.984 0.0011 0.0034 -179.978 -114.7518 65.2319 115.3868 -64.6294 179.9895 -0.027 0.0248 -179.9917 -179.9672 2.3078 -0.0127 -177.7378 179.9658 0.791 0.0114 -179.1634 -135.0008 44.9967 -9.1556 170.8419 103.4692 -76.5332 0.001 177.7795 -179.9963 -2.2178 -179.9905 0.0118 0.007 -179.9907 179.9915 0.009 -0.0059 -179.9884 179.9935 -0.0032 -0.004 179.9993 -179.994 0.9201 0.0034 -179.0824 179.989 -0.1884 -0.0133 179.8093 0.0019 -179.8226 179.2075 -0.617 -179.9387 0.0008 0.058 179.9975 0.0003 -179.8148 179.1134 -0.7017 -0.0934 179.9397 179.9699 0.0029 -179.9718 -0.0035 -0.1605 179.8079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">194</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 79144 LenC2= 13096 LenP2D= 41089.</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= 280 RedAO= T EigKep= 3.20D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 23 out of a maximum of 194</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00107 0.00546 0.00647 0.01046 0.01206 0.01414 0.01535 0.01603 0.01653 0.01797 0.02017 0.02048 0.02126 0.02146 0.02148 0.02156 0.02158 0.02160 0.02163 0.02169 0.02174 0.02177 0.02204 0.02206 0.02238 0.02266 0.02285 0.02378 0.03134 0.03969 0.04856 0.05657 0.06541 0.10424 0.13519 0.14169 0.15355 0.15657 0.15949 0.15992 0.16003 0.16008 0.16022 0.16095 0.16723 0.21839 0.22390 0.23028 0.23278 0.23568 0.24091 0.24299 0.24636 0.24776 0.24819 0.24992 0.25015 0.25087 0.25400 0.25550 0.25877 0.28170 0.30947 0.32197 0.32517 0.32856 0.33943 0.34145 0.34792 0.35011 0.35111 0.35145 0.35270 0.35380 0.37773 0.38173 0.41815 0.42365 0.42528 0.42953 0.43724 0.43763 0.44703 0.45022 0.45451 0.45634 0.45858 0.45898 0.45983 0.46453 0.46591 0.46893 0.47227 0.47741 0.49363 0.52787 0.53704 0.54012 0.56775 0.59581 0.79088 0.89842</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.07554364D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00085635 0.00000025</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="184">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="184">3.42646 3.41759 2.43058 2.65771 2.70649 2.80690 2.61146 2.56996 2.55509 2.61956 2.60147 1.92479 1.91883 2.59910 1.91982 1.92049 2.65591 2.71340 2.87852 2.08542 2.09583 2.68611 2.73052 2.75719 2.06639 2.67419 2.67904 2.71015 2.62949 2.06363 2.06701 2.66484 2.07097 2.66313 2.06859 2.66471 2.66794 2.06717 2.03293 2.10200 2.14662 2.01700 2.04617 1.99710 2.04950 2.14466 2.08334 2.08271 2.07503 2.12536 2.10184 2.09147 2.08987 1.99964 1.89072 1.82123 1.93707 1.91024 1.89965 2.09768 2.17023 2.01522 2.10309 2.08114 2.09871 2.09191 2.11274 2.07818 2.14487 2.07994 2.05836 2.09689 2.07861 2.10764 2.12029 2.04945 2.11337 2.03104 2.12426 2.12789 2.10117 2.10517 2.07675 2.10196 2.09492 2.08629 2.06560 2.11800 2.09957 2.09775 2.10601 2.07941 2.21784 2.05214 2.01317 2.11919 2.07629 2.08770 3.12477 0.04284 2.85476 -0.29090 -0.34816 2.78936 -1.80913 2.30121 0.27935 1.39613 -0.77671 -2.79857 -0.00339 -3.13897 -0.02941 3.12146 -3.12504 0.01535 0.02363 -3.12706 0.01003 -3.13036 3.03632 -0.10406 3.12871 -0.00469 0.00083 -3.13258 3.13048 -0.03426 -0.00705 3.11139 -3.12387 0.00662 0.01369 -3.13901 -2.29770 0.87260 -0.14961 3.02069 1.94742 -1.16546 -0.00960 -3.12780 3.11954 0.00133 -3.11633 0.01932 0.03666 -3.11088 3.11084 -0.03203 -0.04268 3.09764 -3.12139 0.00493 -0.00794 3.11838 3.12138 -0.01604 0.00828 -3.12914 3.12303 -0.00556 -0.01284 -3.14143 -0.00347 3.12464 -3.13378 -0.00566 -3.13414 0.00247 0.02248 -3.12409 -0.00314 -3.14083 3.13430 -0.00339 -0.00025 3.13922 -3.13671 0.00276 3.13710 -0.00242 -0.00834 3.13533</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="184">-0.00002 -0.00005 -0.00011 0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00005 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="184">-0.00003 -0.00012 -0.00008 0.00000 -0.00016 0.00002 0.00000 -0.00004 0.00010 0.00002 -0.00009 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00003 -0.00001 -0.00010 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00011 -0.00001 -0.00011 -0.00002 -0.00001 -0.00006 0.00000 0.00005 -0.00002 -0.00004 0.00004 0.00001 0.00002 0.00008 -0.00010 -0.00002 0.00003 0.00007 -0.00002 -0.00001 -0.00005 0.00003 -0.00008 0.00004 0.00004 0.00000 -0.00005 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00004 0.00004 -0.00007 0.00001 0.00006 -0.00007 -0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00017 0.00028 0.00032 0.00042 0.00021 0.00031 0.00000 0.00002 0.00003 0.00011 0.00013 0.00014 -0.00023 -0.00023 0.00017 0.00036 -0.00031 -0.00027 0.00008 -0.00011 0.00009 0.00006 0.00038 0.00035 0.00036 0.00054 -0.00025 -0.00008 0.00011 0.00011 0.00001 0.00002 -0.00012 -0.00009 -0.00003 0.00001 0.00022 0.00007 0.00023 0.00008 0.00015 0.00000 0.00008 0.00007 -0.00014 -0.00015 -0.00015 -0.00015 0.00005 0.00006 0.00042 0.00046 0.00021 0.00024 -0.00015 -0.00023 0.00000 -0.00008 0.00013 0.00016 -0.00002 0.00001 0.00013 0.00003 0.00013 0.00003 -0.00005 0.00006 -0.00009 0.00002 0.00005 0.00001 0.00013 0.00009 0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00005 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="184">-0.00004 -0.00008 -0.00009 0.00010 -0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00006 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00009 0.00013 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 -0.00005 -0.00001 0.00000 -0.00001 0.00012 -0.00006 -0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00004 -0.00005 0.00008 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00004 0.00004 -0.00008 0.00001 0.00002 -0.00003 -0.00006 -0.00001 0.00005 0.00011 -0.00002 0.00005 -0.00048 -0.00043 -0.00036 -0.00042 -0.00037 -0.00030 0.00001 -0.00009 0.00007 -0.00009 -0.00001 0.00005 -0.00010 0.00005 0.00001 -0.00005 0.00044 0.00038 0.00022 0.00008 0.00008 -0.00006 0.00005 0.00001 -0.00002 -0.00006 -0.00003 -0.00002 0.00004 0.00004 -0.00054 -0.00051 -0.00059 -0.00056 -0.00059 -0.00056 0.00000 0.00004 -0.00004 0.00000 -0.00009 0.00001 -0.00005 0.00005 0.00005 0.00012 0.00001 0.00008 0.00003 0.00005 -0.00001 0.00001 -0.00002 -0.00009 0.00002 -0.00005 0.00010 0.00005 0.00001 -0.00005 -0.00003 0.00003 -0.00004 0.00002 -0.00003 -0.00003 -0.00005 -0.00005 0.00000 -0.00002 0.00007 0.00005 -0.00001 0.00005 -0.00002 0.00004 0.00003 -0.00003 0.00005 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="184">-0.00008 -0.00020 -0.00017 0.00009 -0.00016 -0.00004 0.00001 -0.00005 0.00011 0.00003 -0.00007 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00005 0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00011 -0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00012 -0.00007 -0.00006 -0.00002 -0.00007 -0.00001 -0.00001 -0.00004 0.00012 -0.00005 0.00004 0.00002 0.00006 0.00007 -0.00013 -0.00007 0.00002 0.00007 -0.00003 0.00011 -0.00011 0.00003 -0.00009 0.00006 0.00006 -0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00005 0.00004 -0.00009 0.00001 0.00007 -0.00008 -0.00003 -0.00003 0.00006 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00005 -0.00003 -0.00002 0.00006 0.00005 -0.00011 0.00002 0.00003 -0.00005 0.00011 0.00027 0.00037 0.00053 0.00020 0.00036 -0.00048 -0.00041 -0.00033 -0.00031 -0.00024 -0.00016 -0.00021 -0.00031 0.00024 0.00028 -0.00031 -0.00022 -0.00002 -0.00006 0.00010 0.00001 0.00083 0.00073 0.00059 0.00062 -0.00017 -0.00014 0.00015 0.00012 -0.00001 -0.00005 -0.00015 -0.00011 0.00001 0.00006 -0.00032 -0.00043 -0.00037 -0.00048 -0.00044 -0.00056 0.00008 0.00011 -0.00018 -0.00015 -0.00024 -0.00014 0.00000 0.00010 0.00047 0.00057 0.00022 0.00032 -0.00012 -0.00018 -0.00001 -0.00007 0.00011 0.00007 0.00000 -0.00004 0.00023 0.00008 0.00013 -0.00001 -0.00007 0.00008 -0.00012 0.00003 0.00002 -0.00001 0.00008 0.00005 0.00002 -0.00004 0.00006 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00004 0.00005 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="184">3.42638 3.41740 2.43042 2.65781 2.70633 2.80687 2.61146 2.56991 2.55520 2.61959 2.60141 1.92477 1.91881 2.59911 1.91982 1.92047 2.65596 2.71342 2.87855 2.08544 2.09579 2.68608 2.73041 2.75718 2.06640 2.67415 2.67904 2.71012 2.62949 2.06364 2.06700 2.66486 2.07098 2.66310 2.06858 2.66471 2.66795 2.06717 2.03305 2.10193 2.14656 2.01698 2.04610 1.99709 2.04950 2.14462 2.08345 2.08266 2.07507 2.12538 2.10190 2.09154 2.08974 1.99957 1.89074 1.82130 1.93704 1.91036 1.89954 2.09770 2.17014 2.01527 2.10316 2.08109 2.09871 2.09187 2.11279 2.07817 2.14488 2.07995 2.05834 2.09694 2.07864 2.10755 2.12030 2.04952 2.11329 2.03101 2.12423 2.12795 2.10118 2.10518 2.07672 2.10195 2.09490 2.08633 2.06558 2.11801 2.09958 2.09780 2.10599 2.07939 2.21790 2.05218 2.01307 2.11921 2.07632 2.08765 3.12488 0.04311 2.85513 -0.29037 -0.34797 2.78973 -1.80961 2.30080 0.27902 1.39583 -0.77694 -2.79873 -0.00361 -3.13928 -0.02917 3.12173 -3.12535 0.01513 0.02361 -3.12712 0.01013 -3.13035 3.03715 -0.10333 3.12930 -0.00407 0.00066 -3.13272 3.13064 -0.03414 -0.00706 3.11135 -3.12402 0.00651 0.01370 -3.13895 -2.29802 0.87217 -0.14998 3.02021 1.94698 -1.16602 -0.00952 -3.12769 3.11936 0.00118 -3.11656 0.01918 0.03666 -3.11078 3.11131 -0.03145 -0.04246 3.09796 -3.12151 0.00475 -0.00795 3.11831 3.12150 -0.01597 0.00828 -3.12918 3.12326 -0.00548 -0.01271 -3.14145 -0.00355 3.12472 -3.13390 -0.00563 -3.13412 0.00246 0.02256 -3.12404 -0.00312 -3.14087 3.13436 -0.00339 -0.00027 3.13922 -3.13670 0.00279 3.13708 -0.00246 -0.00829 3.13535</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">0.000113 0.000013 0.003793 0.000856</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">-6.058470e-08</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 4 4 4 5 5 6 6 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 20 20 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">21 24 7 7 10 11 15 23 18 23 18 33 34 23 35 36 13 16 14 25 26 13 15 18 27 19 20 17 17 28 29 21 30 22 31 24 24 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8132 1.8085 1.2862 1.4064 1.4322 1.4853 1.3819 1.36 1.3521 1.3862 1.3766 1.0186 1.0154 1.3754 1.0159 1.0163 1.4054 1.4359 1.5232 1.1036 1.1091 1.4214 1.4449 1.459 1.0935 1.4151 1.4177 1.4342 1.3915 1.092 1.0938 1.4102 1.0959 1.4093 1.0946 1.4101 1.4118 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">7 7 10 15 18 3 18 18 33 23 23 35 4 4 13 4 4 4 14 14 25 13 13 15 10 10 12 11 11 19 5 5 12 10 10 17 15 15 16 6 6 8 14 14 21 14 14 22 1 1 19 20 20 24 5 5 6 2 2 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">10 11 11 23 23 4 33 34 34 35 36 36 13 16 16 14 25 26 25 26 26 15 18 18 12 27 27 19 20 20 12 17 17 17 28 28 16 29 29 8 12 12 21 30 30 22 31 31 19 24 24 24 32 32 6 9 9 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">116.4783 120.4356 122.9923 115.5656 117.2367 114.4252 117.428 122.8798 119.3664 119.3305 118.8904 121.7743 120.4266 119.8324 119.7405 114.5711 108.3302 104.349 110.9859 109.4489 108.842 120.1882 124.3449 115.4634 120.4984 119.2407 120.2475 119.8578 121.0511 119.071 122.892 119.1716 117.9355 120.1428 119.0954 120.7588 121.4837 117.4248 121.0872 116.3699 121.711 121.919 120.388 120.6175 118.9888 120.4336 120.0302 119.5358 118.35 121.3527 120.2966 120.1923 120.6658 119.1415 127.073 117.5788 115.3463 121.4208 118.9625 119.6166</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">10 11 7 7 11 11 7 7 7 10 10 10 23 23 15 15 23 23 18 18 33 33 34 34 35 35 36 36 4 4 16 16 4 4 13 13 4 4 25 25 26 26 15 15 18 18 13 13 18 18 13 13 15 15 11 11 20 20 11 11 19 19 5 5 12 12 10 10 28 28 14 14 30 30 14 14 31 31 1 1 19 19 20 20 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">7 7 10 10 10 10 11 11 11 11 11 11 15 15 23 23 18 18 23 23 18 18 18 18 23 23 23 23 13 13 13 13 16 16 16 16 14 14 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">3 3 13 16 13 16 14 25 26 14 25 26 12 17 6 9 8 12 5 9 6 12 6 12 5 6 5 6 12 27 12 27 17 28 17 28 19 20 19 20 19 20 10 27 10 27 5 17 5 17 6 8 6 8 21 30 21 30 22 31 22 31 16 29 16 29 15 29 15 29 1 24 1 24 24 32 24 32 2 22 2 22 2 21 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">179.0363 2.4545 163.5657 -16.6672 -19.9483 159.8188 -103.6556 131.8498 16.0055 79.9926 -44.5019 -160.3463 -0.1944 -179.8495 -1.685 178.8462 -179.0515 0.8794 1.3539 -179.1671 0.5745 -179.3563 173.9684 -5.9624 179.2621 -0.2689 0.0475 -179.4835 179.3635 -1.9631 -0.4038 178.2696 -178.9844 0.3795 0.7843 -179.8518 -131.6486 49.9962 -8.5721 173.0727 111.5791 -66.7761 -0.5499 -179.2098 178.7362 0.0762 -178.5524 1.1067 2.1004 -178.2404 178.238 -1.8349 -2.4455 177.4816 -178.8427 0.2822 -0.4549 178.67 178.8421 -0.9189 0.4742 -179.2868 178.9362 -0.3186 -0.7359 -179.9908 -0.199 179.0287 -179.5521 -0.3245 -179.5729 0.1418 1.288 -178.9973 -0.18 -179.9564 179.5821 -0.1942 -0.0141 179.864 -179.7201 0.158 179.7424 -0.1387 -0.4778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.9048"
                                 y3="3.5562"
                                 z3="-1.2183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.8825"
                                 y3="3.2317"
                                 z3="1.8487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.3124"
                                 y3="-4.0986"
                                 z3="-0.5188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.9703"
                                 y3="-2.3452"
                                 z3="-0.4450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.7538"
                                 y3="0.1236"
                                 z3="1.1980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.7421"
                                 y3="1.5244"
                                 z3="-0.7627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.2373"
                                 y3="-3.6504"
                                 z3="-0.1075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.0229"
                                 y3="1.3427"
                                 z3="-2.3582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.4518"
                                 y3="1.7002"
                                 z3="0.8291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.2234"
                                 y3="-1.7175"
                                 z3="-0.0362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9030"
                                 y3="-1.5202"
                                 z3="-1.2506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.9824"
                                 y3="-0.0933"
                                 z3="-0.4041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.7920"
                                 y3="-0.7163"
                                 z3="-0.8173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.3949"
                                 y3="-0.3232"
                                 z3="-0.4895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.6149"
                                 y3="-0.4655"
                                 z3="0.7934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.8402"
                                 y3="-2.0945"
                                 z3="1.1516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.0238"
                                 y3="-1.4701"
                                 z3="1.5556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.6025"
                                 y3="0.9138"
                                 z3="-1.1382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.4280"
                                 y3="0.9203"
                                 z3="-1.1097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.8123"
                                 y3="-0.4706"
                                 z3="0.8280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.8849"
                                 y3="2.0321"
                                 z3="-0.4023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.2693"
                                 y3="0.6413"
                                 z3="1.5356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.2555"
                                 y3="1.0864"
                                 z3="0.3981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.3055"
                                 y3="1.8926"
                                 z3="0.9203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.4555"
                                 y3="-1.2537"
                                 z3="-2.2154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.7983"
                                 y3="-2.0913"
                                 z3="-1.5315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.3532"
                                 y3="-0.4273"
                                 z3="-1.7653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.4213"
                                 y3="-2.8625"
                                 z3="1.7966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.4854"
                                 y3="-1.7812"
                                 z3="2.4908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.0990"
                                 y3="1.0240"
                                 z3="-2.1410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.8068"
                                 y3="-1.4374"
                                 z3="1.3230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.5962"
                                 y3="0.5139"
                                 z3="2.5646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.0137"
                                 y3="0.6313"
                                 z3="-3.0837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.1129"
                                 y3="1.7821"
                                 z3="-2.2510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.8683"
                                 y3="2.4279"
                                 z3="0.2649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.8771"
                                 y3="1.4049"
                                 z3="1.6970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 Cl 2 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.1060999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12Cl2N6O/c16-11-3-1-8(5-12(11)17)7-23(22-24)9-2-4-13-10(6-9)14(18)21-15(19)20-13/h1-6H,7,18-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,22,17,19,13,11,14,10,12,24,21,15,18,23,2,1,8,9,5,6,7,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1/rA:36ClClO1NN2N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;;;s4;s4;;s10s12;s11;s5s12;s10;s15s16;s6s8s12;s14;s14;s1s19;s20;s5s6s9;s2s21s22;s11;s11;s13;s16;s17;s19;s20;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.235380 0.000000 7.709488 7.861525 0.000000 6.258339 6.696550 2.209319 0.000000 7.871353 8.270234 7.587698 5.577772 0.000000 6.965419 8.238253 8.266474 6.105854 2.409714 0.000000 7.479941 7.628047 1.235270 1.374315 6.392064 7.211260 0.000000 5.520977 7.492668 7.196247 5.120565 4.138693 2.352506 6.373822 0.000000 8.801667 9.513897 9.783952 7.696230 2.346265 2.342607 8.616856 4.695108 0.000000 6.244590 6.701182 3.511812 1.409271 4.168528 4.839315 2.423805 4.242017 6.305996 0.000000 5.174407 6.008713 2.711326 1.483087 6.379428 6.432324 2.507506 4.983539 8.293926 2.456679 0.000000 6.153576 7.108290 5.873746 3.713646 2.398255 2.417042 4.807016 2.425334 4.095627 2.422283 4.224800 0.000000 5.664043 6.674220 4.600691 2.428502 3.679555 3.704971 3.637419 2.851135 5.501258 1.391339 2.845528 1.405673 0.000000 3.980062 4.507488 3.776415 2.473853 6.391698 6.414907 3.543476 5.077816 8.209967 3.000841 1.501349 4.384165 3.227741 0.000000 7.119557 7.549778 6.260956 4.233269 1.344557 2.766176 5.078844 3.681390 3.569248 2.824006 5.069689 1.404491 2.445449 5.173411 0.000000 7.181355 7.152500 4.092131 2.426910 3.662129 5.018168 2.884816 5.052902 5.980854 1.390482 3.691278 2.780220 2.403815 4.036903 2.435469 0.000000 7.566327 7.554946 5.478574 3.705784 2.379214 4.158618 4.260796 4.819717 4.725441 2.415880 4.826699 2.395353 2.777805 5.002272 1.392684 1.397856 0.000000 6.108932 7.506628 7.047273 4.885336 2.721716 1.346299 6.052960 1.417142 3.550663 3.714601 5.122160 1.392005 2.457257 5.188929 2.373542 4.171181 3.643409 0.000000 2.680877 4.026198 5.054887 3.637335 6.646417 6.209306 4.828402 4.641948 8.152204 3.891056 2.500304 4.580053 3.623859 1.389977 5.565346 4.988349 5.712824 5.030585 0.000000 4.517855 3.986751 3.902071 2.920209 6.603305 7.033528 3.669729 6.067873 8.544456 3.393682 2.499813 4.964834 3.969680 1.389876 5.427313 4.010302 4.991619 5.924742 2.415982 0.000000 1.728911 2.738840 6.158475 4.777894 7.090534 6.656183 5.923875 5.327975 8.433687 4.884164 3.781875 5.311115 4.609286 2.407310 6.157557 5.772331 6.339883 5.648336 1.394730 2.789698 0.000000 4.026595 2.680339 5.253843 4.257624 7.050243 7.431136 5.024688 6.607649 8.813512 4.498160 3.781768 5.646453 4.886039 2.407460 6.033214 4.951772 5.698712 6.457670 2.789846 1.394944 2.416101 0.000000 7.744841 8.540117 8.417971 6.308382 1.348528 1.342714 7.270747 3.556316 1.411965 4.930345 6.887648 2.683692 4.089347 6.855846 2.292646 4.727596 3.585524 2.263276 6.853482 7.250025 7.247089 7.623296 0.000000 2.738930 1.728596 6.241132 5.027539 7.282870 7.255117 6.004887 6.280350 8.759888 5.138176 4.281007 5.801700 5.158984 2.779658 6.374000 5.756500 6.333466 6.332451 2.415838 2.415881 1.394860 1.394868 7.621770 0.000000 5.121505 6.521200 3.421430 2.135675 6.378484 6.069862 3.199222 4.342920 8.105881 2.789754 1.096411 4.055428 2.700877 2.174174 5.122723 4.160994 5.135445 4.725016 2.625758 3.422928 4.015843 4.577215 6.702385 4.811893 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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="280">0.74382 1.22403 0.97459 1.00959 1.09157 0.92000 1.80249 1.78759 1.79851 0.22740 0.22796 0.22725 0.91967 0.73712 0.87453 0.95328 0.61277 0.83857 0.74382 1.22403 0.97454 1.00972 1.09136 0.91851 1.80006 1.79149 1.79705 0.22760 0.22765 0.22736 0.88869 0.78666 0.85610 0.90419 0.68684 0.80522 1.13263 0.85896 0.98508 0.91282 0.99215 1.26529 1.07822 0.22732 0.41526 0.36454 1.15934 0.83069 0.83892 0.74496 1.01037 0.94557 1.08776 0.19293 0.05205 0.35112 1.15961 0.83040 0.87820 0.72394 0.96681 0.92516 1.08344 0.09557 0.09975 0.27377 1.15973 0.83025 0.89374 0.71911 0.95507 1.01520 0.97821 0.06621 0.26842 0.05944 1.16034 0.82968 0.95209 0.84548 0.97233 0.87362 0.88993 0.08074 0.13725 0.21152 1.15918 0.83115 0.83216 0.73626 1.05797 1.10888 0.95893 0.32204 0.37976 0.20405 1.15909 0.83135 0.82222 0.73205 1.01431 1.08328 1.04453 0.29335 0.35127 0.26397 1.17426 0.81398 0.76436 0.27246 0.82649 0.88140 0.91981 -0.01309 -0.02883 -0.17330 1.17417 0.81415 0.72370 0.71117 0.90866 0.88803 0.89410 0.20762 0.16934 0.16353 1.17417 0.81372 0.75405 0.38334 0.90178 0.87976 0.90953 -0.09907 0.08091 -0.09861 1.17426 0.81385 0.74614 0.55667 0.88572 0.86550 0.90320 0.13145 0.24125 0.23063 1.17433 0.81396 0.75937 0.32533 0.80030 0.90630 0.91267 0.15182 -0.20860 -0.24623 1.17427 0.81376 0.77216 0.30630 0.86190 0.87016 0.90634 0.04368 0.05372 0.11084 1.17434 0.81399 0.75432 0.54963 0.89046 0.86384 0.88332 0.16595 0.20527 0.12782 1.17434 0.81396 0.75319 0.55749 0.88083 0.84402 0.90950 0.08762 0.13512 0.19116 1.17436 0.81395 0.77101 0.34325 0.85897 0.85150 0.85143 0.08743 0.19619 0.09768 1.17430 0.81396 0.74833 0.52999 0.81187 0.90918 0.92889 0.22894 0.07510 0.23475 1.17431 0.81400 0.75147 0.53698 0.79182 0.94259 0.91190 0.19309 0.18999 0.06785 1.17433 0.81389 0.74439 0.63695 0.86516 0.83660 0.90665 0.20393 0.01417 -0.09854 1.17435 0.81403 0.75421 0.51284 0.79154 0.90142 0.93833 0.20850 -0.07960 0.17662 1.17437 0.81425 0.78206 0.25108 0.84373 0.84207 0.86682 0.06948 0.21037 0.26331 1.17432 0.81391 0.74353 0.65237 0.85174 0.86613 0.89301 0.19816 0.01588 -0.04751 0.51682 0.24341 0.50334 0.19459 0.52027 0.24105 0.51377 0.21064 0.51464 0.21962 0.51595 0.22228 0.51700 0.22486 0.51413 0.22147 0.50030 0.20266 0.49988 0.19756 0.49198 0.17951 0.49192 0.18115</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7771 0.3966 -0.3163</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9280</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.9878 -176.1210 -141.0196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6721 -5.7312 1.4452</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3883 -20.7449 14.3566 -0.6721 -5.7312 1.4452</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-263.8337 -70.1318 -13.0198 -109.8567 -9.2203 51.0354 -25.4324 -71.4252 21.4645 -30.3024</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6905.9458 -4640.6803 -1336.1259 -835.4106 -291.1126 -293.7935 -44.3570 -77.3644 -5.1573 -2045.0052 -1472.2833 -930.7645 97.8719 -67.6838 -111.7900</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="3.244318"
                                 y3="3.26239"
                                 z3="-2.309243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.73091"
                                 y3="3.53852"
                                 z3="0.619864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.537011"
                                 y3="-3.767767"
                                 z3="0.616911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.962009"
                                 y3="-2.249649"
                                 z3="0.031261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.368407"
                                 y3="-0.427427"
                                 z3="0.714259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.802344"
                                 y3="1.702679"
                                 z3="-0.374877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.338712"
                                 y3="-3.348707"
                                 z3="0.823805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.665846"
                                 y3="2.223089"
                                 z3="-1.110636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.971563"
                                 y3="1.236615"
                                 z3="0.348238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.372004"
                                 y3="-1.76033"
                                 z3="0.210735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.895407"
                                 y3="-1.699615"
                                 z3="-0.984856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.059299"
                                 y3="-0.00452"
                                 z3="-0.095329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.732248"
                                 y3="-0.486244"
                                 z3="-0.26066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.579942"
                                 y3="-0.400817"
                                 z3="-0.578888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.055927"
                                 y3="-0.827727"
                                 z3="0.550332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.349801"
                                 y3="-2.577885"
                                 z3="0.871978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.653228"
                                 y3="-2.117501"
                                 z3="1.031067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.51703"
                                 y3="1.311733"
                                 z3="-0.527496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.604821"
                                 y3="0.692906"
                                 z3="-1.476508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.227157"
                                 y3="-0.27666"
                                 z3="0.676313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.256446"
                                 y3="1.892143"
                                 z3="-1.121815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.877355"
                                 y3="0.92298"
                                 z3="1.028647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.670643"
                                 y3="0.80647"
                                 z3="0.22882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.892826"
                                 y3="2.012375"
                                 z3="0.130767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.343363"
                                 y3="-1.576014"
                                 z3="-1.932385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.658313"
                                 y3="-2.493879"
                                 z3="-1.11578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.026003"
                                 y3="0.14092"
                                 z3="-0.737559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.057824"
                                 y3="-3.565101"
                                 z3="1.23623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.41435"
                                 y3="-2.73373"
                                 z3="1.518286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.131454"
                                 y3="0.61705"
                                 z3="-2.461999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.227672"
                                 y3="-1.116916"
                                 z3="1.3779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.378538"
                                 y3="1.022685"
                                 z3="1.995852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.055821"
                                 y3="3.125496"
                                 z3="-1.377152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.665466"
                                 y3="2.069316"
                                 z3="-1.192076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.224337"
                                 y3="2.158704"
                                 z3="0.004786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.65232"
                                 y3="0.625014"
                                 z3="0.790208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 Cl 2 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.1060999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12Cl2N6O/c16-11-3-1-8(5-12(11)17)7-23(22-24)9-2-4-13-10(6-9)14(18)21-15(19)20-13/h1-6H,7,18-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,22,17,19,13,11,14,10,12,24,21,15,18,23,2,1,8,9,5,6,7,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1/rA:36ClClO1NN2N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;;;s4;s4;;s10s12;s11;s5s12;s10;s15s16;s6s8s12;s14;s14;s1s19;s20;s5s6s9;s2s21s22;s11;s11;s13;s16;s17;s19;s20;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.296342 0.000000 7.647598 7.628567 0.000000 6.408546 6.932098 2.264575 0.000000 8.983868 9.926491 7.671515 5.674532 0.000000 7.471942 8.785001 8.431894 6.203620 2.458454 0.000000 7.560022 7.680007 1.286210 1.406400 6.412261 7.306422 0.000000 5.160089 6.755996 7.519227 5.311774 4.202298 2.318790 6.619241 0.000000 9.802981 10.950593 9.874809 7.767170 2.339469 2.333586 8.642423 4.651950 0.000000 6.682498 7.367831 3.557689 1.432213 4.242806 4.909441 2.413576 4.391773 6.352610 0.000000 5.309902 6.168733 2.693430 1.485349 6.613684 6.664236 2.510113 5.299618 8.502224 2.564035 0.000000 6.610784 7.692306 5.982924 3.766289 2.483196 2.455786 4.855397 2.479495 4.128314 2.454284 4.393666 0.000000 5.836268 6.842525 4.714507 2.462787 3.765047 3.772257 3.695759 2.989072 5.548822 1.405448 2.983504 1.421428 0.000000 4.105436 4.645648 3.573252 2.531437 7.067708 6.723087 3.492601 5.019398 8.756083 3.344513 1.523245 4.681179 3.328539 0.000000 8.037370 8.927698 6.318958 4.293613 1.381924 2.795729 5.073755 3.741472 3.578167 2.861559 5.256682 1.444927 2.484714 5.763716 0.000000 8.083001 8.628385 4.072859 2.481735 3.709627 5.088502 2.797247 5.203844 6.015431 1.435871 3.840646 2.839239 2.457479 4.720966 2.465234 0.000000 8.653435 9.310486 5.462003 3.753267 2.428695 4.229767 4.182632 4.939892 4.767358 2.450408 4.992860 2.467024 2.831911 5.738034 1.434152 1.391468 0.000000 6.338203 7.668615 7.256329 5.009926 2.827406 1.352096 6.197779 1.376640 3.564597 3.818860 5.361622 1.459043 2.547424 5.377229 2.455485 4.295355 3.769259 0.000000 2.775725 4.124627 4.927941 3.691996 7.394627 6.579133 4.819659 4.551255 8.785197 4.210302 2.543452 4.914069 3.742287 1.415122 6.201974 5.643802 6.467874 5.245658 0.000000 4.630195 4.101226 3.559165 3.072406 7.597155 7.378121 3.609079 5.777838 9.328134 3.920714 2.560828 5.349402 4.074154 1.417685 6.308462 5.126643 6.171991 6.080117 2.441720 0.000000 1.813204 2.813903 5.964506 4.873240 8.178627 7.100727 5.910131 4.933417 9.367333 5.318072 3.843424 5.736562 4.723133 2.451549 7.073883 6.721151 7.458980 5.832933 1.410174 2.817415 0.000000 4.124934 2.781494 4.895830 4.422624 8.361521 7.845737 4.973327 6.082261 9.877374 5.091776 3.854908 6.112891 4.989656 2.453546 7.166880 6.293152 7.203683 6.592486 2.819234 1.409267 2.439117 0.000000 8.667174 9.798276 8.545439 6.411369 1.359963 1.386212 7.330201 3.581864 1.375384 5.006704 7.132074 2.753524 4.173925 7.394654 2.319757 4.784925 3.641864 2.337809 7.473514 7.984276 8.114285 8.586126 0.000000 2.817224 1.808513 5.956896 5.173436 8.633717 7.717981 5.978713 5.699502 9.897236 5.694600 4.360409 6.288623 5.271397 2.837388 7.518470 7.007498 7.792127 6.481548 2.446076 2.445489 1.410106 1.411810 8.648515 0.000000 5.212082 6.644389 3.567561 2.110715 6.399085 6.297139 3.277049 4.915668 8.162124 2.751258 1.103559 4.174024 2.879309 2.177652 5.106620 4.015137 5.004797 5.021496 2.635735 3.470202 4.042897 4.629665 6.820212 4.861367 0.000000 5.907824 6.610443 2.154002 2.062232 7.549441 7.739518 2.496812 6.399076 9.514973 3.388297 1.109064 5.430847 4.032088 2.162246 6.180982 4.474731 5.741348 6.450809 3.207583 2.907102 4.426623 4.214209 8.149469 4.835724 1.799560 0.000000 4.750928 5.960070 4.839172 2.679928 4.662792 4.150526 4.042099 2.708683 6.192762 2.161579 2.635033 2.186800 1.093486 2.615581 3.477820 3.446063 3.925147 2.807480 2.738802 3.524314 3.694617 4.308598 4.841004 4.382768 2.472025 3.743565 0.000000 8.814388 9.184269 3.653418 2.694826 4.591015 6.154476 2.441374 6.275398 6.927471 2.186136 4.139424 3.931125 3.438901 5.151766 3.457759 1.092028 2.164013 5.387348 6.237351 5.430324 7.345394 6.673976 5.760032 7.539179 4.445480 4.526493 4.336487 0.000000 9.743782 10.319571 6.107406 4.647375 2.622159 4.839042 4.842737 5.876951 4.865387 3.451531 5.960590 3.447971 3.925495 6.765513 2.167545 2.168955 1.093813 4.621274 7.545929 7.131320 8.536296 8.171918 3.971651 8.823012 5.990265 6.623675 5.018813 2.514747 0.000000 2.873957 4.978960 5.373153 3.975161 7.309427 6.383151 5.210775 4.338782 8.598847 4.366089 2.757645 4.852822 3.776763 2.187075 6.170124 5.782918 6.524757 5.082646 1.095912 3.442133 2.165078 3.914891 7.317438 3.431006 2.389792 3.430417 2.762845 6.429523 7.604362 0.000000 5.724825 4.950499 2.843083 2.868754 7.656124 7.774540 2.975917 6.426116 9.551191 3.838479 2.774362 5.599990 4.331696 2.182057 6.344456 4.831526 5.975487 6.521539 3.436720 1.094649 3.912013 2.169158 8.209944 3.433691 3.836584 2.904933 4.038317 4.937525 6.837415 4.353522 0.000000 4.983631 2.889107 5.314238 5.122544 8.958479 8.544564 5.451908 6.901146 10.482604 5.787871 4.739354 6.846454 5.786955 3.448273 7.796462 6.858649 7.761269 7.348448 3.913069 2.180632 3.425624 1.093897 9.222625 2.166551 5.603264 5.000765 5.214749 7.153938 8.664169 5.008628 2.506841 0.000000 5.383216 7.086493 8.519828 6.323220 4.727083 2.465625 7.634290 1.018553 4.677380 5.406286 6.248824 3.382320 4.005380 5.878981 4.510363 6.171354 5.800469 2.055327 5.258227 6.610691 5.459536 6.770638 3.846338 6.236928 5.828116 7.339534 3.694694 7.251887 6.675305 5.000247 7.314621 7.563065 0.000000 4.237676 5.878993 6.899263 4.774797 4.855884 3.262245 6.118455 1.015401 5.587542 4.089033 4.561343 2.728813 2.720824 4.124346 4.140428 5.130801 5.140331 2.108054 3.559520 4.913959 3.926540 5.184875 4.433415 4.746702 4.227515 5.645891 2.098434 6.147949 6.162116 3.397726 5.649193 6.058077 1.755807 0.000000 9.809602 11.058917 10.595233 8.430768 3.261273 2.493623 9.391597 4.693416 1.015924 7.046350 9.044129 4.694370 6.101578 9.187337 4.388076 6.851891 5.664981 3.839897 9.071760 9.783286 9.551205 10.228367 2.071882 10.119005 8.658570 10.089781 6.609787 7.808410 5.841457 8.847653 10.097307 10.847849 4.496773 5.686960 0.000000 10.700738 11.751403 10.186774 8.174210 2.515882 3.262078 8.924584 5.570635 1.016279 6.742999 9.034290 4.719781 6.114448 9.389432 3.886134 6.195318 4.855115 4.394150 9.530859 9.921192 10.170796 10.536589 2.067639 10.656441 8.728573 10.002409 6.867927 7.003885 4.721833 9.366515 10.049575 11.103673 5.663715 6.469767 1.775461 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2649816 0.1177970 0.0895027</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= 260 261 261 262 262 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 79144 LenC2= 12810 LenP2D= 39852.</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= 280 RedAO= T EigKep= 3.50D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 265 265 266 266 266 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.69411926873</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.55577120908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.138348059652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.83946155585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283690346772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.45267351638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.386788039472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.09517792107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.642504404685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.11130426388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016126342818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12820915140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016904887516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12914071478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000931563385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12927051720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129802416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12928536524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014848038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12940357595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118210714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12940368752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12940396427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12940466577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000701497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12940468561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12940468873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12940468941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12940468948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.12940468952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1901.12940469</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.895720868262e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.948984953386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.913840461418e+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=785189092.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257742 IEndB=      257742 NGot=  2818572288 MDV=  2044477077</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2044477077 LenY=  2044398236</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=  39340 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">-3.05716865e-01 1.56030794e-01 -1.24433119e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 17 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001245138 0.035742110 -0.016444683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012620081 0.032086937 0.019044059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050044436 -0.020792810 -0.018404232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016325788 0.022995951 -0.020806030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022595901 0.004694221 0.018270217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016075952 0.006361137 -0.026742254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050091756 0.001213346 0.027436772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004180201 0.005188582 -0.011839557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024282478 -0.011154715 -0.010671896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003675965 -0.000734908 -0.014618754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012042655 -0.006309855 -0.007864471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017180952 -0.010432029 -0.000991393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004572576 -0.003448831 -0.005180979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012511836 -0.009863301 -0.010899404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003279288 -0.003472896 0.007119253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023409193 -0.004746645 0.030613412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016725602 -0.027966777 0.019825991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016295597 0.031389147 -0.026181721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001406832 0.001191290 -0.003731996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006252598 -0.001680007 0.013183835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000918347 -0.016748691 0.003397660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000372574 -0.009741980 0.005570390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048678468 0.007419703 0.042021822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004112519 -0.014164415 -0.003765861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004799006 0.003007863 -0.002728063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000977415 -0.014696899 0.003486414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002073940 0.002054036 -0.003560280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004425835 -0.003936472 -0.000537431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003753932 0.001221133 0.002883958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001071607 0.002451246 -0.004746700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001624495 -0.005974096 0.001112964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002201585 0.003117985 0.004428985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002597891 -0.002538567 -0.008323071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005410213 0.007331635 -0.000857577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000960100 0.003711622 -0.004106556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000624387 -0.002774051 0.004607178</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050091756</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015455794</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19428820735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19433497257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046765221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19452953615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194563578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19452668421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002851942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19453058601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003901800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19453016882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000417187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19453063590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000467079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19453066691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19453066815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19453066827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19453066830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1901.19453067</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.894083900904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.815925936929e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.848528949650e+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=785189092.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257742 IEndB=      257742 NGot=  2818572288 MDV=  2044477077</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2044477077 LenY=  2044398236</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=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="280">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="280">-100.728522 -100.724790 -18.793436 -14.120740 -14.091698 -14.034636 -14.017056 -13.999123 -13.987318 -10.005363 -10.003965 -9.999148 -9.996330 -9.970504 -9.968100 -9.956459 -9.954395 -9.949755 -9.946893 -9.939405 -9.934378 -9.933927 -9.923721 -9.916083 -9.207431 -9.203682 -7.033520 -7.029843 -7.019428 -7.018785 -7.015642 -7.014993 -1.053741 -0.925792 -0.903602 -0.873993 -0.851840 -0.828116 -0.801810 -0.797332 -0.792819 -0.777612 -0.732717 -0.707091 -0.701847 -0.697241 -0.670085 -0.621910 -0.609619 -0.589898 -0.578110 -0.570300 -0.551369 -0.529593 -0.514075 -0.499028 -0.485406 -0.483755 -0.469287 -0.459962 -0.448010 -0.441537 -0.438364 -0.428667 -0.427023 -0.418561 -0.413238 -0.404240 -0.402378 -0.393643 -0.390701 -0.383047 -0.366266 -0.361407 -0.350034 -0.346027 -0.338882 -0.335832 -0.327164 -0.317504 -0.309170 -0.299449 -0.295651 -0.280020 -0.259563 -0.255202 -0.247331 -0.243629 -0.238093 -0.223513 -0.204528 -0.201622 -0.185904 -0.114231 -0.084230 -0.077268 -0.074393 -0.061109 -0.042349 -0.015848 -0.001588 0.024606 0.038437 0.054700 0.068957 0.073620 0.082858 0.084482 0.092210 0.096143 0.113308 0.114712 0.119615 0.123778 0.134317 0.139603 0.147889 0.156874 0.161515 0.169822 0.179189 0.185268 0.189007 0.192715 0.203579 0.204115 0.214395 0.218432 0.230560 0.234590 0.246902 0.248939 0.256556 0.267177 0.270412 0.278740 0.279031 0.291835 0.298106 0.302753 0.304521 0.312112 0.314115 0.323175 0.330503 0.333003 0.341372 0.343626 0.349703 0.356345 0.362804 0.364067 0.368385 0.372544 0.377145 0.381828 0.383398 0.391803 0.394778 0.397151 0.404632 0.408998 0.415621 0.427066 0.438083 0.438612 0.441676 0.455924 0.463464 0.467936 0.472181 0.486787 0.490569 0.492548 0.501052 0.512160 0.515438 0.528547 0.533276 0.542486 0.553521 0.562683 0.571434 0.580525 0.591840 0.597723 0.607358 0.615677 0.627517 0.634512 0.642130 0.645839 0.656471 0.664939 0.674826 0.689855 0.700675 0.704419 0.716954 0.717164 0.728241 0.732808 0.745476 0.764861 0.792178 0.802671 0.806078 0.825463 0.831299 0.841830 0.881071 0.883059 0.889514 0.914639 0.928359 0.931231 0.934533 0.947628 0.961662 0.965877 0.979522 0.988117 1.008555 1.015674 1.034859 1.045658 1.067957 1.096147 1.115383 1.127982 1.148524 1.168190 1.182330 1.192928 1.205282 1.233618 1.250690 1.289609 1.300228 1.338210 1.358620 1.377371 1.417909 1.451500 1.478789 1.515535 1.550322 1.663170 5.835893 5.838678 5.872150 5.878428 5.900834 5.936919 8.724025 8.887483 22.249202 22.280081 22.453124 22.484083 22.522245 22.541119 22.570023 22.593349 22.607069 22.628875 22.662718 22.675982 22.722360 22.747863 22.783797 31.320433 31.447467 31.460827 31.491116 31.553434 31.571079 41.490550 217.618886 217.800396</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">137.016864 137.016870 29.116902 22.048875 22.044197 22.045758 22.045844 22.045660 22.045628 15.957998 15.956396 15.955808 15.955855 15.955695 15.956261 15.955263 15.954130 15.953720 15.954629 15.954425 15.952534 15.952768 15.954231 15.953921 21.398261 21.398277 20.478822 20.478732 20.497732 20.498144 20.497829 20.498215 2.445057 1.824916 2.139334 1.928906 1.926898 1.867030 2.014026 2.743202 2.031764 1.807059 1.871546 1.736357 1.933984 1.912000 2.022376 1.895414 1.688847 1.500964 1.857548 1.659125 1.559612 1.415682 1.579041 1.499868 1.468223 1.363609 1.935803 1.525258 1.661434 1.570037 1.714808 1.666815 1.575416 1.634858 1.570404 1.145855 1.278746 1.700296 1.367203 1.379778 1.614317 1.810467 1.557330 1.261957 1.717863 1.354707 1.677720 1.956106 1.625349 2.249134 1.593639 2.525875 1.893499 1.566556 1.339853 1.710584 1.812348 1.733924 2.198554 2.186974 1.739849 2.379712 1.567696 1.481174 1.662098 2.637923 1.814674 1.760779 2.966946 1.374379 1.967945 1.950440 1.410298 1.703753 1.669224 1.373338 1.805346 1.764882 1.314847 1.558029 1.301561 1.922908 1.434994 1.675744 1.691228 1.579041 1.647215 1.251396 1.645873 1.954259 1.688879 2.033449 1.367877 1.428582 1.526497 1.545457 1.705983 1.385554 1.592646 1.360873 1.417209 1.792706 1.585905 1.665588 1.637749 1.482513 1.828816 1.734907 1.843760 1.666058 1.823016 1.771980 2.007773 1.994879 1.864717 1.948649 1.931597 1.737909 1.576525 1.950769 2.021104 2.026788 1.947447 2.008036 2.249998 1.863450 2.189362 1.945582 1.913914 2.041470 1.869077 2.045796 2.042525 1.896332 2.204380 2.490675 1.970625 2.275374 2.352509 2.033964 2.485044 2.394402 2.208430 2.603986 2.130629 2.385373 2.066302 2.356978 2.471764 2.318474 2.228592 2.213884 3.048663 2.786517 2.984233 2.754640 2.860751 2.677190 2.726384 2.642105 2.305936 2.615590 2.435883 2.476583 3.161000 2.507197 2.486465 2.239988 2.313815 2.192668 2.336301 2.477086 2.828178 2.594951 2.467578 2.652741 3.027131 2.531295 2.609490 2.763242 2.682781 2.629903 3.043490 2.668660 2.997658 2.811941 2.834645 2.989853 2.844931 3.009275 2.878169 2.958596 3.058219 3.031317 2.996445 2.912835 2.947426 2.876873 3.000961 2.935627 3.470301 3.237348 2.594053 3.277642 3.009943 3.091168 3.450490 3.007577 2.979452 3.429397 3.072010 3.206449 3.799372 3.880524 4.192330 4.903209 16.525219 16.519308 16.515212 16.576106 16.578329 16.512375 34.830337 34.909647 57.407789 57.410206 57.398161 57.410751 57.408260 57.408363 57.402198 57.402112 57.404702 57.392520 57.397438 57.398342 57.398922 57.383937 57.384628 80.077021 80.069892 80.072672 80.069640 80.072534 80.068569 105.845818 561.847310 562.045577</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.894083900904D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10650S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 15:59:25 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.029269 0.039118 -0.232288 -0.213719 -0.036652 0.054628 0.047011 -0.590375 -0.595411 0.562468 -0.654473 0.300411 -0.548666 0.610738 0.086862 -0.428932 -0.347222 -0.045772 -0.455304 -0.374023 -0.097534 -0.192241 -0.117547 -0.161558 0.239775 0.302068 0.238678 0.275594 0.265738 0.261773 0.258139 0.264402 0.297040 0.302560 0.328513 0.326932</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="280">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="280">0.74384 1.22400 0.97484 1.00992 1.09271 0.92293 1.80278 1.79104 1.79347 0.22758 0.22812 0.22803 0.92086 0.77540 0.80563 0.96743 0.72837 0.77454 0.74384 1.22400 0.97483 1.00995 1.09345 0.92064 1.79784 1.78768 1.80175 0.22795 0.22840 0.22725 0.85819 0.73255 0.91252 0.87250 0.66416 0.91789 1.13272 0.85891 0.98742 0.93294 0.95025 1.17291 1.17697 0.22389 0.41016 0.42193 1.15941 0.83068 0.84147 0.75480 0.99184 1.00190 1.01718 0.17016 0.19930 0.22429 1.15968 0.83037 0.87827 0.74777 1.00696 0.97740 0.96377 0.13002 0.08869 0.30066 1.15963 0.83047 0.87555 0.72346 0.92970 1.08882 0.94520 -0.01992 0.30078 0.28368 1.16050 0.82957 0.95990 0.86946 0.94968 0.82590 0.90634 0.05758 0.16645 0.22106 1.15906 0.83133 0.81869 0.74639 0.98926 1.00797 1.15722 0.18969 0.26632 0.47372 1.15907 0.83135 0.82304 0.72507 0.96886 1.02843 1.15717 0.20162 0.23089 0.46164 1.17433 0.81406 0.76020 0.32742 0.80690 0.91634 0.86615 -0.07744 -0.14499 0.13357 1.17422 0.81417 0.72478 0.73371 0.89704 0.91891 0.85491 0.18051 0.15150 0.18648 1.17422 0.81389 0.74346 0.45081 0.91101 0.88411 0.84944 -0.21300 -0.04003 0.14593 1.17429 0.81389 0.74378 0.57999 0.92228 0.89390 0.82428 0.09512 0.16232 0.24867 1.17440 0.81400 0.75882 0.36707 0.80973 0.87621 0.89772 0.10419 -0.13228 -0.24263 1.17439 0.81385 0.76552 0.40060 0.86529 0.90921 0.80200 0.02461 0.02002 0.17006 1.17436 0.81404 0.75289 0.55974 0.90527 0.92250 0.79183 0.08310 0.17260 0.20091 1.17438 0.81401 0.75325 0.56270 0.92845 0.89188 0.79424 0.06780 0.12352 0.21949 1.17443 0.81400 0.77686 0.27258 0.87369 0.88559 0.78062 0.00348 0.13219 0.15723 1.17435 0.81400 0.74797 0.54865 0.82441 0.88203 0.92087 0.23723 0.06958 0.23777 1.17437 0.81404 0.75263 0.56439 0.79707 0.91713 0.90323 0.16612 0.16336 0.11738 1.17445 0.81393 0.74119 0.67483 0.86825 0.83538 0.84245 0.15411 0.04235 -0.08948 1.17439 0.81406 0.75530 0.52649 0.81575 0.88346 0.91331 0.20086 -0.03906 0.14803 1.17443 0.81430 0.78365 0.24222 0.85651 0.87066 0.80323 0.03834 0.25884 0.21166 1.17445 0.81395 0.74100 0.68884 0.82896 0.81344 0.90592 0.15382 0.02375 -0.02073 0.51086 0.23602 0.49733 0.21765 0.51804 0.26142 0.51038 0.20907 0.51149 0.22596 0.51080 0.21527 0.51089 0.22375 0.50968 0.22688 0.48611 0.17715 0.49373 0.17133 0.48912 0.18210 0.48849 0.18088</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.011501 0.004591 -0.268077 -0.191032 -0.083586 -0.117373 0.053561 -0.639627 -0.587142 0.423458 -0.636226 0.280144 -0.458495 0.572783 0.054446 -0.377236 -0.329730 0.129330 -0.456854 -0.369713 -0.057471 -0.192603 -0.053842 -0.123400 0.253121 0.285013 0.220539 0.280554 0.262551 0.273925 0.265360 0.263437 0.336741 0.334938 0.328785 0.330631</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.60223488e-01 9.51246553e-01 -7.08166192e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9323 2.4178 -1.8000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5804</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.9465 -163.7302 -149.6544</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.8066 0.5702 2.8427</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8306 -9.9532 4.1226 -5.8066 0.5702 2.8427</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-366.4429 -83.9021 52.1280 -145.6079 -2.8415 54.3192 -40.6609 -46.3248 -1.6649 25.9892</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8470.3702 -4520.2603 -1050.8006 -1229.7386 296.1052 -712.7354 459.1639 347.9966 455.4574 -2446.2560 -1790.7629 -892.6477 211.3171 75.2445 -265.0873</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">-1901.1945307</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.702E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.642E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.3348821,-7.3999665,3.0650845,-4.3170719,0.4239535,2.1134606</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12Cl2N6O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7602235 0.9512466 -0.7081662</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="3.2443182"
                        y3="3.26238971"
                        z3="-2.30924305">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000711 -0.000018156 0.000014476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021199 -0.000044536 -0.000015004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000104803 0.000043129 0.000016571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000048455 0.000043016 0.000013077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008901 0.000017572 -0.000011482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000050730 0.000039606 0.000003524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000115972 -0.000065062 -0.000013900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003545 0.000017278 -0.000009253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005336 0.000008394 0.000015348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000067441 -0.000033616 -0.000015003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008804 -0.000022162 -0.000001705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000025052 -0.000027404 0.000002401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000041118 0.000032448 0.000012799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000459 0.000008176 0.000002469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000030675 0.000007524 -0.000007460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004735 0.000012139 -0.000005277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014950 0.000016002 -0.000005109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000086005 -0.000001563 -0.000001336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007326 -0.000020711 0.000013078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014319 0.000015867 0.000015290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000766 0.000014519 -0.000014825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014032 -0.000021030 -0.000022144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011877 -0.000045740 0.000013523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000030600 0.000053688 0.000019815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000482 -0.000003167 -0.000008595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016630 0.000003505 -0.000011005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006405 -0.000002088 -0.000003280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007847 0.000000557 0.000003241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006535 -0.000002583 0.000002156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002539 0.000001115 -0.000003833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003726 -0.000003126 -0.000006258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001564 -0.000001817 0.000001592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000124 -0.000015380 0.000010454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000019130 -0.000016202 0.000003423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003306 0.000002011 -0.000005978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003009 0.000007796 -0.000001789</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.73091015"
                        y3="3.53852043"
                        z3="0.61986412"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.53701082"
                        y3="-3.76776654"
                        z3="0.61691148"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.96200886"
                        y3="-2.24964933"
                        z3="0.03126054"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.36840676"
                        y3="-0.42742666"
                        z3="0.71425899"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.8023439"
                        y3="1.70267936"
                        z3="-0.37487743"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.33871229"
                        y3="-3.34870722"
                        z3="0.82380539"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.66584629"
                        y3="2.22308891"
                        z3="-1.11063608"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.9715632"
                        y3="1.2366152"
                        z3="0.34823831"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.37200373"
                        y3="-1.76032966"
                        z3="0.21073507"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.89540706"
                        y3="-1.69961506"
                        z3="-0.98485565"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.05929886"
                        y3="-0.00451987"
                        z3="-0.09532877"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.73224792"
                        y3="-0.48624413"
                        z3="-0.26066009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.57994237"
                        y3="-0.40081661"
                        z3="-0.5788882"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.05592746"
                        y3="-0.82772659"
                        z3="0.5503315"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.34980087"
                        y3="-2.57788536"
                        z3="0.87197751"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.65322764"
                        y3="-2.11750106"
                        z3="1.03106669"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.51703006"
                        y3="1.31173261"
                        z3="-0.52749587"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.60482105"
                        y3="0.69290632"
                        z3="-1.47650792"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.22715691"
                        y3="-0.27665957"
                        z3="0.67631255"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.25644553"
                        y3="1.89214319"
                        z3="-1.12181526"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.87735542"
                        y3="0.92298023"
                        z3="1.02864697"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.67064252"
                        y3="0.80647007"
                        z3="0.22881951"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.89282605"
                        y3="2.01237525"
                        z3="0.13076732"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.34336294"
                        y3="-1.57601352"
                        z3="-1.93238488"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.65831348"
                        y3="-2.49387917"
                        z3="-1.11577993"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.02600303"
                        y3="0.14092046"
                        z3="-0.73755888"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.05782359"
                        y3="-3.5651014"
                        z3="1.23623007"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.41435014"
                        y3="-2.7337295"
                        z3="1.51828631"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.13145367"
                        y3="0.6170496"
                        z3="-2.46199859"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.22767192"
                        y3="-1.11691645"
                        z3="1.3779002"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.37853778"
                        y3="1.02268478"
                        z3="1.995852"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.05582127"
                        y3="3.12549646"
                        z3="-1.37715209"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.66546599"
                        y3="2.06931624"
                        z3="-1.19207626"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.22433703"
                        y3="2.15870444"
                        z3="0.0047863"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.65232029"
                        y3="0.62501446"
                        z3="0.7902081"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.1060999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12Cl2N6O/c16-11-3-1-8(5-12(11)17)7-23(22-24)9-2-4-13-10(6-9)14(18)21-15(19)20-13/h1-6H,7,18-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,22,17,19,13,11,14,10,12,24,21,15,18,23,2,1,8,9,5,6,7,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1/rA:36ClClO1NN2N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;;;s4;s4;;s10s12;s11;s5s12;s10;s15s16;s6s8s12;s14;s14;s1s19;s20;s5s6s9;s2s21s22;s11;s11;s13;s16;s17;s19;s20;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000159929</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H12Cl2N6O)]</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="3.24432"
                        y3="3.26239"
                        z3="-2.30924"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.73091"
                        y3="3.53852"
                        z3="0.61986"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.53701"
                        y3="-3.76777"
                        z3="0.61691"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.96201"
                        y3="-2.24965"
                        z3="0.03126"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.36841"
                        y3="-0.42743"
                        z3="0.71426"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.80234"
                        y3="1.70268"
                        z3="-0.37488"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.33871"
                        y3="-3.34871"
                        z3="0.82381"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.66585"
                        y3="2.22309"
                        z3="-1.11064"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.97156"
                        y3="1.23662"
                        z3="0.34824"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3720"
                        y3="-1.76033"
                        z3="0.21074"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.89541"
                        y3="-1.69962"
                        z3="-0.98486"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0593"
                        y3="-0.00452"
                        z3="-0.09533"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.73225"
                        y3="-0.48624"
                        z3="-0.26066"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.57994"
                        y3="-0.40082"
                        z3="-0.57889"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.05593"
                        y3="-0.82773"
                        z3="0.55033"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.3498"
                        y3="-2.57789"
                        z3="0.87198"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.65323"
                        y3="-2.1175"
                        z3="1.03107"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.51703"
                        y3="1.31173"
                        z3="-0.5275"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.60482"
                        y3="0.69291"
                        z3="-1.47651"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.22716"
                        y3="-0.27666"
                        z3="0.67631"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.25645"
                        y3="1.89214"
                        z3="-1.12182"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.87736"
                        y3="0.92298"
                        z3="1.02865"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.67064"
                        y3="0.80647"
                        z3="0.22882"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.89283"
                        y3="2.01238"
                        z3="0.13077"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.34336"
                        y3="-1.57601"
                        z3="-1.93239"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.65831"
                        y3="-2.49388"
                        z3="-1.11578"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.0260"
                        y3="0.14092"
                        z3="-0.73756"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.05782"
                        y3="-3.5651"
                        z3="1.23623"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.41435"
                        y3="-2.73373"
                        z3="1.51829"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.13145"
                        y3="0.61705"
                        z3="-2.4620"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.22767"
                        y3="-1.11692"
                        z3="1.3779"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.37854"
                        y3="1.02269"
                        z3="1.99585"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.05582"
                        y3="3.1255"
                        z3="-1.37715"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.66547"
                        y3="2.06932"
                        z3="-1.19208"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.22434"
                        y3="2.1587"
                        z3="0.00479"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.65232"
                        y3="0.62501"
                        z3="0.79021"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <formula concise="C 15 H 12 Cl 2 N 6 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.1060999999998</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/C15H12Cl2N6O/c16-11-3-1-8(5-12(11)17)7-23(22-24)9-2-4-13-10(6-9)14(18)21-15(19)20-13/h1-6H,7,18-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,22,17,19,13,11,14,10,12,24,21,15,18,23,2,1,8,9,5,6,7,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1/rA:36ClClO1NN2N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;;;s4;s4;;s10s12;s11;s5s12;s10;s15s16;s6s8s12;s14;s14;s1s19;s20;s5s6s9;s2s21s22;s11;s11;s13;s16;s17;s19;s20;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9943.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=000159929-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000159929</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000182 0.000047 0.075981 0.017464</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">-3.991452e-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">2172.1185567797</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.244318"
                                 y3="3.26239"
                                 z3="-2.309243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.73091"
                                 y3="3.53852"
                                 z3="0.619864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.537011"
                                 y3="-3.767767"
                                 z3="0.616911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.962009"
                                 y3="-2.249649"
                                 z3="0.031261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.368407"
                                 y3="-0.427427"
                                 z3="0.714259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.802344"
                                 y3="1.702679"
                                 z3="-0.374877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.338712"
                                 y3="-3.348707"
                                 z3="0.823805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.665846"
                                 y3="2.223089"
                                 z3="-1.110636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.971563"
                                 y3="1.236615"
                                 z3="0.348238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.372004"
                                 y3="-1.76033"
                                 z3="0.210735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.895407"
                                 y3="-1.699615"
                                 z3="-0.984856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.059299"
                                 y3="-0.00452"
                                 z3="-0.095329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.732248"
                                 y3="-0.486244"
                                 z3="-0.26066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.579942"
                                 y3="-0.400817"
                                 z3="-0.578888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.055927"
                                 y3="-0.827727"
                                 z3="0.550332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.349801"
                                 y3="-2.577885"
                                 z3="0.871978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.653228"
                                 y3="-2.117501"
                                 z3="1.031067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.51703"
                                 y3="1.311733"
                                 z3="-0.527496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.604821"
                                 y3="0.692906"
                                 z3="-1.476508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.227157"
                                 y3="-0.27666"
                                 z3="0.676313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.256446"
                                 y3="1.892143"
                                 z3="-1.121815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.877355"
                                 y3="0.92298"
                                 z3="1.028647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.670643"
                                 y3="0.80647"
                                 z3="0.22882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.892826"
                                 y3="2.012375"
                                 z3="0.130767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.343363"
                                 y3="-1.576014"
                                 z3="-1.932385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.658313"
                                 y3="-2.493879"
                                 z3="-1.11578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.026003"
                                 y3="0.14092"
                                 z3="-0.737559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.057824"
                                 y3="-3.565101"
                                 z3="1.23623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.41435"
                                 y3="-2.73373"
                                 z3="1.518286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.131454"
                                 y3="0.61705"
                                 z3="-2.461999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.227672"
                                 y3="-1.116916"
                                 z3="1.3779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.378538"
                                 y3="1.022685"
                                 z3="1.995852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.055821"
                                 y3="3.125496"
                                 z3="-1.377152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.665466"
                                 y3="2.069316"
                                 z3="-1.192076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.224337"
                                 y3="2.158704"
                                 z3="0.004786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.65232"
                                 y3="0.625014"
                                 z3="0.790208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 Cl 2 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.1060999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12Cl2N6O/c16-11-3-1-8(5-12(11)17)7-23(22-24)9-2-4-13-10(6-9)14(18)21-15(19)20-13/h1-6H,7,18-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,22,17,19,13,11,14,10,12,24,21,15,18,23,2,1,8,9,5,6,7,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1/rA:36ClClO1NN2N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;;;s4;s4;;s10s12;s11;s5s12;s10;s15s16;s6s8s12;s14;s14;s1s19;s20;s5s6s9;s2s21s22;s11;s11;s13;s16;s17;s19;s20;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.296342 0.000000 7.647599 7.628567 0.000000 6.408546 6.932097 2.264575 0.000000 8.983869 9.926491 7.671515 5.674532 0.000000 7.471942 8.785001 8.431894 6.203620 2.458454 0.000000 7.560022 7.680006 1.286210 1.406400 6.412260 7.306422 0.000000 5.160089 6.755996 7.519227 5.311773 4.202299 2.318791 6.619240 0.000000 9.802981 10.950592 9.874809 7.767170 2.339469 2.333586 8.642422 4.651950 0.000000 6.682499 7.367831 3.557689 1.432213 4.242806 4.909440 2.413575 4.391774 6.352609 0.000000 5.309902 6.168733 2.693430 1.485349 6.613684 6.664236 2.510113 5.299618 8.502223 2.564035 0.000000 6.610784 7.692306 5.982924 3.766289 2.483196 2.455785 4.855396 2.479495 4.128314 2.454284 4.393666 0.000000 5.836268 6.842525 4.714507 2.462787 3.765047 3.772256 3.695759 2.989072 5.548822 1.405448 2.983505 1.421428 0.000000 4.105437 4.645648 3.573252 2.531436 7.067708 6.723086 3.492600 5.019398 8.756083 3.344513 1.523245 4.681179 3.328539 0.000000 8.037370 8.927697 6.318957 4.293612 1.381925 2.795730 5.073754 3.741473 3.578168 2.861559 5.256681 1.444927 2.484714 5.763715 0.000000 8.083001 8.628384 4.072860 2.481735 3.709626 5.088501 2.797247 5.203844 6.015430 1.435871 3.840647 2.839239 2.457479 4.720966 2.465233 0.000000 8.653436 9.310486 5.462004 3.753267 2.428694 4.229766 4.182632 4.939892 4.767357 2.450408 4.992860 2.467024 2.831911 5.738033 1.434151 1.391469 0.000000 6.338203 7.668615 7.256330 5.009926 2.827407 1.352096 6.197779 1.376639 3.564597 3.818860 5.361622 1.459044 2.547424 5.377229 2.455486 4.295356 3.769259 0.000000 2.775725 4.124627 4.927941 3.691995 7.394627 6.579133 4.819658 4.551255 8.785197 4.210302 2.543452 4.914069 3.742287 1.415122 6.201973 5.643802 6.467874 5.245658 0.000000 4.630196 4.101226 3.559165 3.072405 7.597155 7.378121 3.609079 5.777838 9.328134 3.920714 2.560828 5.349403 4.074154 1.417685 6.308462 5.126643 6.171991 6.080118 2.441720 0.000000 1.813204 2.813902 5.964506 4.873240 8.178628 7.100727 5.910131 4.933418 9.367333 5.318073 3.843424 5.736562 4.723134 2.451549 7.073883 6.721151 7.458981 5.832934 1.410174 2.817415 0.000000 4.124935 2.781494 4.895830 4.422623 8.361521 7.845737 4.973327 6.082260 9.877374 5.091776 3.854908 6.112891 4.989656 2.453546 7.166879 6.293152 7.203683 6.592486 2.819234 1.409267 2.439117 0.000000 8.667175 9.798276 8.545439 6.411370 1.359963 1.386212 7.330201 3.581865 1.375383 5.006704 7.132074 2.753524 4.173926 7.394655 2.319758 4.784925 3.641864 2.337810 7.473514 7.984276 8.114286 8.586126 0.000000 2.817224 1.808513 5.956896 5.173436 8.633717 7.717981 5.978712 5.699501 9.897235 5.694600 4.360409 6.288623 5.271397 2.837388 7.518469 7.007497 7.792127 6.481548 2.446076 2.445489 1.410105 1.411811 8.648516 0.000000 5.212083 6.644389 3.567560 2.110716 6.399085 6.297139 3.277048 4.915668 8.162124 2.751258 1.103558 4.174024 2.879310 2.177652 5.106620 4.015138 5.004797 5.021497 2.635735 3.470203 4.042898 4.629665 6.820213 4.861367 0.000000 5.907824 6.610443 2.154002 2.062231 7.549441 7.739517 2.496812 6.399075 9.514972 3.388297 1.109064 5.430846 4.032088 2.162245 6.180981 4.474731 5.741348 6.450809 3.207582 2.907102 4.426623 4.214209 8.149469 4.835724 1.799559 0.000000 4.750928 5.960070 4.839172 2.679928 4.662792 4.150526 4.042098 2.708684 6.192762 2.161579 2.635032 2.186801 1.093486 2.615580 3.477820 3.446062 3.925147 2.807480 2.738802 3.524315 3.694617 4.308598 4.841005 4.382768 2.472025 3.743564 0.000000 8.814388 9.184268 3.653419 2.694826 4.591014 6.154475 2.441374 6.275398 6.927470 2.186135 4.139424 3.931124 3.438901 5.151766 3.457758 1.092028 2.164013 5.387348 6.237350 5.430324 7.345394 6.673976 5.760032 7.539179 4.445479 4.526493 4.336487 0.000000 9.743782 10.319571 6.107406 4.647375 2.622159 4.839042 4.842737 5.876951 4.865387 3.451531 5.960590 3.447971 3.925495 6.765512 2.167545 2.168955 1.093813 4.621275 7.545929 7.131320 8.536296 8.171918 3.971651 8.823012 5.990265 6.623675 5.018812 2.514746 0.000000 2.873956 4.978960 5.373154 3.975162 7.309428 6.383152 5.210775 4.338782 8.598847 4.366090 2.757645 4.852823 3.776763 2.187076 6.170125 5.782919 6.524758 5.082646 1.095912 3.442134 2.165078 3.914891 7.317439 3.431005 2.389792 3.430418 2.762846 6.429524 7.604363 0.000000 5.724825 4.950498 2.843084 2.868754 7.656124 7.774540 2.975917 6.426116 9.551190 3.838479 2.774362 5.599990 4.331696 2.182057 6.344455 4.831526 5.975487 6.521539 3.436720 1.094648 3.912012 2.169157 8.209944 3.433691 3.836584 2.904933 4.038317 4.937525 6.837416 4.353522 0.000000 4.983631 2.889106 5.314238 5.122544 8.958479 8.544564 5.451908 6.901146 10.482604 5.787872 4.739354 6.846454 5.786955 3.448274 7.796462 6.858649 7.761270 7.348448 3.913069 2.180633 3.425623 1.093897 9.222626 2.166551 5.603264 5.000765 5.214749 7.153939 8.664169 5.008629 2.506841 0.000000 5.383215 7.086493 8.519828 6.323220 4.727083 2.465625 7.634289 1.018553 4.677379 5.406285 6.248823 3.382319 4.005380 5.878980 4.510363 6.171354 5.800468 2.055326 5.258227 6.610691 5.459536 6.770637 3.846339 6.236927 5.828116 7.339533 3.694694 7.251886 6.675305 5.000247 7.314620 7.563065 0.000000 4.237676 5.878993 6.899263 4.774797 4.855884 3.262245 6.118454 1.015401 5.587542 4.089033 4.561343 2.728813 2.720824 4.124346 4.140428 5.130800 5.140331 2.108053 3.559520 4.913959 3.926541 5.184874 4.433415 4.746702 4.227515 5.645890 2.098434 6.147948 6.162116 3.397726 5.649192 6.058077 1.755806 0.000000 9.809601 11.058917 10.595234 8.430768 3.261273 2.493622 9.391596 4.693416 1.015924 7.046350 9.044128 4.694369 6.101578 9.187336 4.388076 6.851890 5.664980 3.839897 9.071760 9.783286 9.551206 10.228367 2.071882 10.119005 8.658570 10.089780 6.609787 7.808409 5.841457 8.847653 10.097307 10.847850 4.496773 5.686960 0.000000 10.700738 11.751402 10.186774 8.174209 2.515881 3.262077 8.924583 5.570635 1.016279 6.742998 9.034290 4.719781 6.114448 9.389431 3.886134 6.195317 4.855115 4.394150 9.530859 9.921192 10.170796 10.536588 2.067638 10.656441 8.728573 10.002408 6.867927 7.003884 4.721833 9.366515 10.049574 11.103673 5.663715 6.469767 1.775461 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H12Cl2N6O</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="-3.682104"
                                 y3="-2.417289"
                                 z3="-1.364616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.921142"
                                 y3="-1.627079"
                                 z3="1.586016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.868766"
                                 y3="4.592993"
                                 z3="-0.170111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.185945"
                                 y3="2.605665"
                                 z3="-0.427814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.876821"
                                 y3="-0.443089"
                                 z3="0.521446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.668754"
                                 y3="-2.512473"
                                 z3="-0.0283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.188011"
                                 y3="3.910333"
                                 z3="0.09735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.414049"
                                 y3="-2.560297"
                                 z3="-0.56757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.93925"
                                 y3="-2.527373"
                                 z3="0.510448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.351796"
                                 y3="1.813382"
                                 z3="-0.174213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.947045"
                                 y3="2.132917"
                                 z3="-1.26394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.475864"
                                 y3="-0.367344"
                                 z3="-0.107782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.315931"
                                 y3="0.41894"
                                 z3="-0.346049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.913921"
                                 y3="1.197183"
                                 z3="-0.549918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.709298"
                                 y3="0.263253"
                                 z3="0.303074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.567042"
                                 y3="2.447326"
                                 z3="0.253594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.709433"
                                 y3="1.686268"
                                 z3="0.481448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.525817"
                                 y3="-1.820041"
                                 z3="-0.234208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.309334"
                                 y3="-0.012807"
                                 z3="-1.168096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.456196"
                                 y3="1.533203"
                                 z3="0.716123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.222666"
                                 y3="-0.875688"
                                 z3="-0.5279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.368476"
                                 y3="0.669036"
                                 z3="1.354083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.794744"
                                 y3="-1.786737"
                                 z3="0.328124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.75373"
                                 y3="-0.539594"
                                 z3="0.734403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.534694"
                                 y3="1.658203"
                                 z3="-2.170833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.479206"
                                 y3="3.061126"
                                 z3="-1.555921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.378564"
                                 y3="-0.058534"
                                 z3="-0.644503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.582415"
                                 y3="3.531177"
                                 z3="0.386096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.647561"
                                 y3="2.154937"
                                 z3="0.792401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.922719"
                                 y3="-0.28712"
                                 z3="-2.156177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.170187"
                                 y3="2.470863"
                                 z3="1.203204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.789772"
                                 y3="0.924875"
                                 z3="2.330641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.524043"
                                 y3="-3.571132"
                                 z3="-0.627269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.487704"
                                 y3="-2.154093"
                                 z3="-0.656573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.905465"
                                 y3="-3.534839"
                                 z3="0.384064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.794983"
                                 y3="-2.050315"
                                 z3="0.780559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 12 Cl 2 N 6 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.1060999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12Cl2N6O/c16-11-3-1-8(5-12(11)17)7-23(22-24)9-2-4-13-10(6-9)14(18)21-15(19)20-13/h1-6H,7,18-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,22,17,19,13,11,14,10,12,24,21,15,18,23,2,1,8,9,5,6,7,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1/rA:36ClClO1NN2N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;;;s4;s4;;s10s12;s11;s5s12;s10;s15s16;s6s8s12;s14;s14;s1s19;s20;s5s6s9;s2s21s22;s11;s11;s13;s16;s17;s19;s20;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2649816 0.1177970 0.0895027</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= 15576 NPrTT= 79144 LenC2= 12810 LenP2D= 39852.</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= 280 RedAO= T EigKep= 3.50D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 265 266 266 266 266 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.78244788911</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.98811170803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.794336181080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.62958600123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.641474293193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.05171556675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.422129565528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.15541619016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103700623411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.18632653397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030910343809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19116384628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004837312309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19360935566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002445509372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19422407019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000614714530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19431793458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093864394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19432637280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008438218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19455372651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227353714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19455187193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001854578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19455449391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002621973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19455423106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000262850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19455455375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000322695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19455456553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19455456627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19455456641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.19455456634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1901.19455457</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">1.894083809953e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.815925449782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.848528528483e+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=785189548.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      258198 IEndB=      258198 NGot=  2818572288 MDV=  2044476621</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2044476621 LenY=  2044397780</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=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571644 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=784942297.</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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.21D+03 2.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 4.11D+02 3.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 2.28D+00 2.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.74D-03 5.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 7.75D-07 6.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 6.50D-11 4.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 7.35D-15 9.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 561 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 257.93 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">315.895 -33.458 316.657 5.641 12.306 141.237</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">607.898 -135.946 805.119 19.284 52.999 271.203</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">PT2918.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 16:05:37 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-100.72854 -100.72478 -18.79344 -14.12074 -14.09170 -14.03464 -14.01705 -13.99913 -13.98733 -10.00537 -10.00397 -9.99915 -9.99632 -9.97051 -9.96809 -9.95646 -9.95440 -9.94975 -9.94689 -9.93940 -9.93438 -9.93394 -9.92373 -9.91609 -9.20744 -9.20368 -7.03353 -7.02984 -7.01944 -7.01880 -7.01563 -7.01499 -1.05374 -0.92580 -0.90360 -0.87400 -0.85183 -0.82812 -0.80181 -0.79733 -0.79281 -0.77762 -0.73271 -0.70709 -0.70185 -0.69724 -0.67009 -0.62191 -0.60962 -0.58990 -0.57811 -0.57030 -0.55137 -0.52960 -0.51408 -0.49902 -0.48540 -0.48376 -0.46929 -0.45996 -0.44801 -0.44154 -0.43836 -0.42867 -0.42703 -0.41857 -0.41325 -0.40425 -0.40238 -0.39364 -0.39070 -0.38305 -0.36627 -0.36141 -0.35003 -0.34603 -0.33889 -0.33584 -0.32717 -0.31751 -0.30917 -0.29945 -0.29565 -0.28002 -0.25957 -0.25521 -0.24733 -0.24363 -0.23810 -0.22352 -0.20453 -0.20163 -0.18590</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.11423 -0.08423 -0.07727 -0.07439 -0.06110 -0.04235 -0.01586 -0.00159 0.02461 0.03843 0.05470 0.06895 0.07362 0.08285 0.08448 0.09220 0.09614 0.11331 0.11469 0.11960 0.12377 0.13431 0.13959 0.14788 0.15685 0.16150 0.16981 0.17918 0.18527 0.18900 0.19272 0.20357 0.20410 0.21439 0.21842 0.23055 0.23453 0.24688 0.24882 0.25657 0.26716 0.27038 0.27872 0.27902 0.29182 0.29810 0.30274 0.30452 0.31211 0.31409 0.32316 0.33049 0.33303 0.34137 0.34362 0.34970 0.35634 0.36280 0.36402 0.36839 0.37253 0.37719 0.38182 0.38337 0.39184 0.39477 0.39715 0.40463 0.40899 0.41562 0.42701 0.43808 0.43862 0.44166 0.45592 0.46343 0.46793 0.47216 0.48679 0.49058 0.49255 0.50105 0.51216 0.51544 0.52855 0.53330 0.54250 0.55351 0.56269 0.57141 0.58053 0.59184 0.59771 0.60735 0.61568 0.62752 0.63451 0.64215 0.64584 0.65648 0.66493 0.67483 0.68985 0.70066 0.70443 0.71695 0.71717 0.72824 0.73281 0.74547 0.76485 0.79217 0.80268 0.80608 0.82545 0.83129 0.84182 0.88108 0.88306 0.88952 0.91463 0.92835 0.93121 0.93452 0.94763 0.96166 0.96585 0.97949 0.98811 1.00854 1.01566 1.03486 1.04565 1.06795 1.09612 1.11536 1.12800 1.14851 1.16818 1.18232 1.19292 1.20528 1.23362 1.25066 1.28961 1.30024 1.33820 1.35860 1.37735 1.41789 1.45151 1.47881 1.51544 1.55034 1.66316 5.83590 5.83866 5.87214 5.87844 5.90084 5.93694 8.72403 8.88748 22.24921 22.28008 22.45311 22.48409 22.52224 22.54113 22.57002 22.59335 22.60706 22.62888 22.66272 22.67598 22.72235 22.74787 22.78379 31.32043 31.44746 31.46082 31.49112 31.55343 31.57107 41.49055 217.61888 217.80039</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.011488 0.004567 -0.268081 -0.190987 -0.083392 -0.117292 0.053595 -0.639606 -0.587187 0.423315 -0.636323 0.280486 -0.458392 0.572870 0.054142 -0.377374 -0.329640 0.129293 -0.456894 -0.369770 -0.057547 -0.192702 -0.054060 -0.123237 0.253149 0.285038 0.220498 0.280613 0.262538 0.273915 0.265395 0.263460 0.336737 0.334938 0.328784 0.330637</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl O N N N N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.011488 0.004567 -0.268081 -0.190987 -0.083392 -0.117292 0.053595 0.032069 0.072234 0.423315 -0.098135 0.280486 -0.237894 0.572870 0.054142 -0.096761 -0.067102 0.129293 -0.182979 -0.104375 -0.057547 0.070758 -0.054060 -0.123237</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.12921052e-01 -1.25559025e+00 -4.87348598e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15895118e+02 -3.34575111e+01 3.16657471e+02 5.64064691e+00 1.23063041e+01 1.41236906e+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">-6.2162 -0.0014 0.0003 0.0019 2.9190 5.1248 14.8326 18.3063 21.6477</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">14.5920 18.2669 21.6313 48.1890 65.8060 91.8235 123.2894 131.4169 163.6108 166.0363 179.9226 189.7779 206.3915 251.7724 262.3299 265.9506 311.0159 314.2288 334.1440 351.0296 376.7935 393.7213 411.3845 427.4554 438.4996 441.2894 445.3985 461.1893 497.7865 520.6989 523.2144 530.2221 532.5897 550.3112 567.9023 576.9354 599.1970 650.4096 672.9404 682.0081 694.9122 712.5371 721.7355 742.2830 786.6888 798.0798 830.2767 843.4199 848.7279 859.8317 870.4617 879.8907 901.6242 921.0614 962.3567 989.4394 1001.7545 1024.0371 1037.6658 1045.5278 1105.5120 1120.2194 1127.9813 1149.5841 1152.4151 1206.3387 1232.6359 1257.2917 1270.5592 1296.8030 1307.6139 1334.3889 1348.6572 1364.4349 1373.3606 1386.5115 1394.3438 1405.9076 1448.7154 1462.7939 1471.1194 1472.5776 1508.3860 1536.3546 1556.9439 1568.9569 1596.2628 1603.4265 1628.2826 1633.9789 2978.2973 3064.6773 3138.9295 3153.3119 3155.9747 3164.2243 3174.6975 3191.0370 3549.1638 3560.9337 3701.2070 3721.3058</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">9.0951 11.4351 5.7881 6.0611 9.2280 8.1271 5.2803 5.5618 8.3202 6.8151 6.6156 16.5615 5.9477 9.3978 6.4333 5.8115 4.2051 6.8356 3.9913 7.1284 1.4578 3.6810 5.6923 3.5288 2.9920 4.5273 2.6463 1.2077 5.3581 5.8118 5.3097 1.3180 3.5032 1.3085 6.0441 2.0194 6.0555 6.6256 5.9979 5.8556 6.4703 4.5433 6.2173 4.1730 3.2321 3.8069 1.6311 3.9169 1.7030 1.9310 4.2721 1.8648 2.6842 2.6018 1.3741 1.3370 5.4010 3.4790 3.3994 2.4787 2.5270 2.1174 1.9653 1.4742 1.3943 2.3006 1.9054 1.5549 1.5764 2.3371 3.6251 3.1780 3.7347 2.0414 5.9160 3.4223 2.1420 6.0927 1.2308 2.2360 4.7022 3.4087 3.0881 5.5092 5.3312 7.5011 6.4371 1.5783 1.7409 3.5754 1.0629 1.0964 1.0921 1.0894 1.0898 1.0893 1.0968 1.0963 1.0457 1.0440 1.1036 1.1059</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0011 0.0022 0.0016 0.0083 0.0235 0.0404 0.0473 0.0566 0.1312 0.1107 0.1262 0.3514 0.1493 0.3510 0.2608 0.2422 0.2397 0.3977 0.2626 0.5175 0.1219 0.3362 0.5676 0.3799 0.3390 0.5194 0.3093 0.1513 0.7822 0.9284 0.8564 0.2183 0.5855 0.2335 1.1485 0.3960 1.2810 1.6514 1.6003 1.6047 1.8409 1.3591 1.9081 1.3547 1.1785 1.4286 0.6625 1.6416 0.7228 0.8411 1.9072 0.8506 1.2856 1.3005 0.7498 0.7712 3.1933 2.1495 2.1566 1.5964 1.8196 1.5655 1.4733 1.1479 1.0910 1.9725 1.7057 1.4481 1.4994 2.3157 3.6519 3.3341 4.0022 2.2391 6.5742 3.8763 2.4536 7.0954 1.5220 2.8189 5.9958 4.3550 4.1397 7.6617 7.6141 10.8793 9.6638 2.3907 2.7195 5.6243 5.5552 6.0675 6.3398 6.3824 6.3956 6.4258 6.5132 6.5769 7.7606 7.8001 8.9072 9.0231</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.2065 0.8199 0.3639 0.5745 2.7372 0.8544 0.5260 1.0596 2.7745 8.5718 1.4416 0.5575 7.1130 2.5397 8.5777 0.7948 6.6526 2.7153 4.3157 4.6357 36.5140 3.3209 6.1074 5.3855 32.1117 18.3854 46.3000 255.2101 5.0258 3.8030 1.7544 17.6247 5.3005 14.5708 0.8951 160.8238 5.2708 10.7954 1.0233 5.8541 2.5943 0.7630 8.0863 17.3303 10.0052 39.9268 10.5017 6.1503 46.5391 23.6954 37.4641 45.9821 88.8142 25.3130 0.5516 0.3894 28.3553 52.8516 32.9613 13.4774 2.1634 42.0631 3.6526 3.7605 9.4623 10.3120 108.6834 2.9767 9.0178 110.1156 41.7858 164.3810 52.4806 24.0776 6.3378 76.3055 14.5792 16.7348 34.0882 93.6398 75.7052 81.7758 79.9483 363.3233 209.0162 13.1292 5.6677 769.4269 249.2217 25.7833 23.7146 15.1922 2.0462 1.1535 5.4568 2.3701 0.7568 1.7993 79.5040 201.9590 41.9861 46.2208</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">17 17 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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