<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035647</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.2448"
                        y3="-2.5942"
                        z3="0.2084"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.2226"
                        y3="2.6082"
                        z3="0.2056"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.0808"
                        y3="1.1973"
                        z3="-0.2455"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.0913"
                        y3="-1.2022"
                        z3="-0.2449"/>
                  <atom elementType="N" id="a5" x3="2.1194" y3="0.0065" z3="0.1831"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9627"
                        y3="-0.0115"
                        z3="-0.6766"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.8089"
                        y3="-0.0149"
                        z3="0.5972"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.4879"
                        y3="-0.0050"
                        z3="-0.3660"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.2949"
                        y3="0.0091"
                        z3="0.2764"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4026"
                        y3="-1.1188"
                        z3="0.0315"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3929"
                        y3="1.1254"
                        z3="0.0309"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.2041"
                        y3="0.8680"
                        z3="-1.2864"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.1985"
                        y3="-0.8919"
                        z3="-1.2870"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.5822"
                        y3="-0.9049"
                        z3="1.1967"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.5606"
                        y3="0.8558"
                        z3="1.2164"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.5594"
                        y3="0.9075"
                        z3="-0.2905"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.5829"
                        y3="-0.8672"
                        z3="-0.3131"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.8821"
                        y3="0.0053"
                        z3="1.2000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 7 Cl 2 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.99029999999993</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/C6H7Cl2N3/c1-2-3-4-9-5(7)11-6(8)10-4/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,1,2,4,3,5/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CCC3CC3C3HHHHHHH/rB:;;;;;s6;s3s4s6;s7;s1s4s5;s2s3s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29603.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=000035647.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000035647</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 3 4 4 5 5 6 6 6 6 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">10 11 8 11 8 10 10 11 7 8 12 13 9 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.708 1.7081 1.3355 1.3428 1.3354 1.3427 1.3428 1.3427 1.5293 1.5072 1.0971 1.0969 1.5204 1.0968 1.0969 1.0947 1.0947 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">8 8 10 7 7 7 8 8 12 6 6 6 9 9 14 3 3 4 7 7 7 16 16 17 1 1 4 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">11 10 11 8 12 13 12 13 13 9 14 15 14 15 15 4 6 6 16 17 18 17 18 18 4 5 5 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">112.735 112.74 113.3728 111.7039 110.06 110.0456 109.0501 109.1766 106.6671 111.4094 110.0431 110.0708 109.2784 109.1364 106.7854 127.8945 116.0514 116.0541 110.9992 110.9846 110.2588 108.3309 108.0723 108.0897 116.6932 116.6785 126.6283 116.6924 116.6782 126.6293</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">11 11 8 8 10 10 8 8 11 11 10 10 8 8 8 12 12 12 13 13 13 7 7 12 12 13 13 6 6 6 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">8 8 11 11 8 8 10 10 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">4 6 2 5 3 6 1 5 1 4 2 3 9 14 15 9 14 15 9 14 15 3 4 3 4 3 4 16 17 18 16 17 18 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-0.0133 179.9949 179.9652 0.0118 0.0162 -179.992 179.978 -0.0183 -179.9789 0.0174 -179.9672 -0.0138 178.7633 -59.8686 57.5558 57.4759 178.844 -63.7315 -59.7989 61.5692 178.9936 -90.0047 90.0025 31.8663 -148.1266 148.0559 -31.9369 -60.3271 60.2059 179.9456 177.8605 -61.6065 58.1332 61.4239 -178.0431 -58.3035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3916 NPrTT= 19165 LenC2= 3525 LenP2D= 11822.</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= 140 RedAO= T EigKep= 2.48D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 94</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="48">0.00377 0.00495 0.00671 0.01582 0.02449 0.02451 0.02471 0.02529 0.03721 0.04392 0.04910 0.05488 0.05572 0.05635 0.06791 0.08099 0.09021 0.12060 0.12614 0.15994 0.16001 0.16015 0.17544 0.21936 0.21988 0.24619 0.24992 0.25000 0.25000 0.26048 0.27855 0.29866 0.30623 0.33584 0.33978 0.34012 0.34031 0.34044 0.34255 0.34273 0.34324 0.34936 0.47218 0.51834 0.54958 0.56591 0.58038 0.59125</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.09333563D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00089888 0.00000077</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="84">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="84">3.40026 3.40026 2.60279 2.55165 2.60278 2.55168 2.56353 2.56354 2.94994 2.83254 2.08565 2.08563 2.91411 2.09150 2.09148 2.08933 2.08934 2.08765 2.00719 2.00718 1.97251 1.93726 1.90586 1.90583 1.90149 1.90150 1.91178 1.94578 1.90094 1.90088 1.92108 1.92107 1.87243 2.15000 2.06629 2.06628 1.94073 1.94071 1.93219 1.88392 1.88198 1.88195 2.04050 2.02795 2.21473 2.04052 2.02794 2.21473 0.00612 3.10959 3.14047 0.00079 -0.00601 -3.10948 -3.14034 -0.00104 -3.13692 0.00695 3.13668 -0.00681 -3.14141 -1.01822 1.01863 1.04517 -3.11482 -1.07797 -1.04481 1.07838 3.11523 -1.55204 1.55329 0.54716 -2.63070 2.63197 -0.54588 -1.05095 1.04890 3.14054 3.12077 -1.06257 1.02907 1.06044 -3.12289 -1.03125</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="84">-0.00004 -0.00004 -0.00015 -0.00006 -0.00015 -0.00007 0.00011 0.00011 -0.00002 0.00005 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00012 0.00012 -0.00006 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00008 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 -0.00003 0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="84">-0.00020 -0.00020 -0.00004 0.00009 -0.00004 0.00009 0.00002 0.00002 -0.00007 0.00004 0.00002 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00009 0.00004 0.00005 0.00006 -0.00005 -0.00005 -0.00006 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00001 0.00001 -0.00008 0.00003 0.00000 0.00000 0.00010 -0.00006 -0.00006 0.00009 0.00004 -0.00008 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00010 -0.00008 -0.00008 -0.00009 -0.00001 0.00000 0.00006 0.00006 -0.00007 -0.00006 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="84">0.00000 0.00000 -0.00035 -0.00022 -0.00035 -0.00022 0.00022 0.00022 0.00000 0.00009 0.00003 0.00002 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00040 0.00040 -0.00014 -0.00016 -0.00010 -0.00004 0.00028 0.00027 -0.00026 -0.00001 -0.00012 -0.00009 0.00007 0.00010 0.00004 -0.00033 0.00020 0.00023 0.00007 0.00007 0.00005 0.00000 -0.00011 -0.00010 0.00032 -0.00015 -0.00016 0.00031 -0.00015 -0.00016 -0.00155 0.00141 0.00021 0.00083 0.00126 -0.00169 -0.00064 -0.00020 0.00000 -0.00044 0.00072 0.00010 -0.00022 -0.00021 -0.00028 -0.00041 -0.00040 -0.00047 0.00000 0.00000 -0.00007 -0.00143 0.00137 -0.00146 0.00133 -0.00145 0.00134 0.00036 0.00046 0.00042 0.00047 0.00057 0.00053 0.00032 0.00041 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="84">-0.00020 -0.00020 -0.00039 -0.00013 -0.00038 -0.00014 0.00024 0.00024 -0.00007 0.00014 0.00005 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00005 0.00042 0.00042 -0.00005 -0.00012 -0.00004 0.00001 0.00024 0.00022 -0.00032 0.00001 -0.00010 -0.00006 0.00005 0.00008 0.00001 -0.00030 0.00018 0.00021 0.00007 0.00008 0.00006 0.00000 -0.00011 -0.00010 0.00035 -0.00011 -0.00024 0.00035 -0.00010 -0.00024 -0.00154 0.00142 0.00012 0.00087 0.00126 -0.00169 -0.00055 -0.00026 -0.00007 -0.00035 0.00076 0.00002 -0.00030 -0.00029 -0.00037 -0.00050 -0.00048 -0.00057 -0.00009 -0.00008 -0.00016 -0.00143 0.00137 -0.00141 0.00139 -0.00152 0.00128 0.00036 0.00045 0.00041 0.00044 0.00053 0.00049 0.00034 0.00044 0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="84">3.40006 3.40006 2.60241 2.55152 2.60240 2.55154 2.56376 2.56378 2.94987 2.83268 2.08569 2.08567 2.91409 2.09150 2.09150 2.08934 2.08934 2.08770 2.00761 2.00760 1.97246 1.93714 1.90582 1.90584 1.90173 1.90173 1.91145 1.94579 1.90084 1.90082 1.92113 1.92115 1.87243 2.14970 2.06648 2.06649 1.94080 1.94079 1.93225 1.88391 1.88186 1.88184 2.04085 2.02784 2.21449 2.04087 2.02783 2.21449 0.00458 3.11101 3.14059 0.00166 -0.00475 -3.11117 -3.14089 -0.00130 -3.13698 0.00660 3.13744 -0.00679 3.14147 -1.01851 1.01826 1.04468 -3.11531 -1.07854 -1.04490 1.07830 3.11507 -1.55348 1.55465 0.54575 -2.62931 2.63045 -0.54460 -1.05059 1.04935 3.14095 3.12120 -1.06204 1.02957 1.06079 -3.12245 -1.03085</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">0.000155 0.000043 0.003466 0.000899</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">-4.265105e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 3 4 4 5 5 6 6 6 6 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">10 11 8 11 8 10 10 11 7 8 12 13 9 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7993 1.7993 1.3773 1.3503 1.3773 1.3503 1.3566 1.3566 1.561 1.4989 1.1037 1.1037 1.5421 1.1068 1.1068 1.1056 1.1056 1.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">8 8 10 7 7 7 8 8 12 6 6 6 9 9 14 3 3 4 7 7 7 16 16 17 1 1 4 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">11 10 11 8 12 13 12 13 13 9 14 15 14 15 15 4 6 6 16 17 18 17 18 18 4 5 5 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">115.0033 115.0028 113.0167 110.997 109.1978 109.196 108.9474 108.948 109.5366 111.485 108.9158 108.9125 110.0697 110.0693 107.2822 123.1859 118.39 118.3893 111.1958 111.1944 110.7063 107.9404 107.8294 107.8276 116.9122 116.1929 126.8948 116.9133 116.1921 126.8945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">11 11 8 8 10 10 8 8 11 11 10 10 8 8 8 12 12 12 13 13 13 7 7 12 12 13 13 6 6 6 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">8 8 11 11 8 8 10 10 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">4 6 2 5 3 6 1 5 1 4 2 3 9 14 15 9 14 15 9 14 15 3 4 3 4 3 4 16 17 18 16 17 18 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">0.3507 178.1666 179.9354 0.0452 -0.3444 -178.1603 -179.9284 -0.0593 -179.732 0.398 179.7188 -0.3904 180.0104 -58.3398 58.3634 59.8839 -178.4663 -61.7631 -59.8634 61.7864 178.4896 -88.9255 88.9968 31.3498 -150.728 150.801 -31.2767 -60.215 60.0975 179.9397 178.8067 -60.8808 58.9614 60.7589 -178.9286</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.2448"
                                 y3="-2.5942"
                                 z3="0.2084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.2226"
                                 y3="2.6082"
                                 z3="0.2056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.0808"
                                 y3="1.1973"
                                 z3="-0.2455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.0913"
                                 y3="-1.2022"
                                 z3="-0.2449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="2.1194" y3="0.0065" z3="0.1831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.9627"
                                 y3="-0.0115"
                                 z3="-0.6766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.8089"
                                 y3="-0.0149"
                                 z3="0.5972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.4879"
                                 y3="-0.0050"
                                 z3="-0.3660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.2949"
                                 y3="0.0091"
                                 z3="0.2764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.4026"
                                 y3="-1.1188"
                                 z3="0.0315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3929"
                                 y3="1.1254"
                                 z3="0.0309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.2041"
                                 y3="0.8680"
                                 z3="-1.2864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.1985"
                                 y3="-0.8919"
                                 z3="-1.2870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.5822"
                                 y3="-0.9049"
                                 z3="1.1967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.5606"
                                 y3="0.8558"
                                 z3="1.2164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.5594"
                                 y3="0.9075"
                                 z3="-0.2905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.5829"
                                 y3="-0.8672"
                                 z3="-0.3131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.8821"
                                 y3="0.0053"
                                 z3="1.2000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 7 Cl 2 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.99029999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7Cl2N3/c1-2-3-4-9-5(7)11-6(8)10-4/h2-3H2,1H3">
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">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   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">0.74385 1.22399 0.97498 1.00886 1.10383 0.89162 1.79937 1.78821 1.80075 0.22669 0.22760 0.22725 0.89052 0.74796 0.90016 0.82632 0.60524 0.91402 0.74385 1.22399 0.97498 1.00886 1.10383 0.89164 1.79953 1.78805 1.80076 0.22668 0.22762 0.22725 0.89253 0.74585 0.90023 0.82944 0.60201 0.91417 1.15977 0.83019 0.89900 0.71010 0.97643 1.09927 0.87121 -0.04162 0.16623 0.25422 1.15977 0.83019 0.89900 0.71019 0.97484 1.10095 0.87115 -0.04491 0.16935 0.25429 1.15973 0.83031 0.89364 0.69172 1.14971 0.91347 0.88701 0.23544 -0.17276 0.27104 1.17422 0.81413 0.72874 0.64798 0.84669 0.95868 0.89648 0.06059 0.18244 0.13000 1.17426 0.81428 0.72903 0.59259 0.86379 0.93966 0.87173 0.05497 0.21322 0.12442 1.17445 0.81389 0.79392 0.31584 0.95728 0.86683 0.72669 -0.07914 0.15161 0.20509 1.17421 0.81436 0.72747 0.67060 0.87136 0.92839 0.92591 0.12549 0.22181 0.22103 1.17432 0.81415 0.78464 0.46064 0.90155 0.88071 0.80445 0.20845 0.07058 0.21489 1.17432 0.81415 0.78463 0.46064 0.90176 0.88046 0.80444 0.21043 0.06873 0.21490 0.51238 0.26122 0.51250 0.25991 0.51705 0.25771 0.51707 0.25812 0.51485 0.26817 0.51490 0.26835 0.51481 0.25774</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2735 -0.0094 -0.1486</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.8979 -83.0632 -76.0040</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0269 -1.0547 0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4238 -3.7415 3.3177 0.0269 -1.0547 0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-86.1581 -0.1394 -9.7191 -12.8037 -0.3074 -5.9090 -20.0991 -0.1047 -0.8579 -0.0422</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2460.6943 -1268.5755 -153.6134 0.4396 -30.1066 0.7536 0.0131 -15.7084 0.1356 -587.8716 -418.0959 -237.2208 0.0396 1.5670 0.2740</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="2.315255"
                                 y3="-2.684899"
                                 z3="0.245914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.312484"
                                 y3="2.684311"
                                 z3="0.25426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.117247"
                                 y3="1.210861"
                                 z3="-0.265584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.118492"
                                 y3="-1.212119"
                                 z3="-0.269327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.159951"
                                 y3="-0.000305"
                                 z3="0.206965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.987626"
                                 y3="-0.001024"
                                 z3="-0.721543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.828279"
                                 y3="-0.002586"
                                 z3="0.593809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.51925"
                                 y3="-0.000724"
                                 z3="-0.420501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.341521"
                                 y3="-0.003169"
                                 z3="0.296977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.430773"
                                 y3="-1.131748"
                                 z3="0.038471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.42963"
                                 y3="1.130904"
                                 z3="0.041832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.233348"
                                 y3="0.900932"
                                 z3="-1.308226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.23265"
                                 y3="-0.902084"
                                 z3="-1.309879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.558084"
                                 y3="-0.89422"
                                 z3="1.191243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.55906"
                                 y3="0.888383"
                                 z3="1.192661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.635717"
                                 y3="0.891807"
                                 z3="-0.281708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.634357"
                                 y3="-0.896457"
                                 z3="-0.285003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.923738"
                                 y3="-0.005362"
                                 z3="1.235838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 7 Cl 2 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.99029999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7Cl2N3/c1-2-3-4-9-5(7)11-6(8)10-4/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,1,2,4,3,5/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CCC3CC3C3HHHHHHH/rB:;;;;;s6;s3s4s6;s7;s1s4s5;s2s3s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 5.369217 0.000000 4.502201 2.694505 0.000000 2.694498 4.502212 2.422983 0.000000 2.689364 2.689362 2.421335 2.421343 0.000000 5.162745 5.162767 2.471246 2.471231 4.250238 0.000000 5.811349 5.810521 3.299566 3.300217 5.003208 1.561042 0.000000 3.960218 3.960231 1.377340 1.377333 2.751696 1.498918 2.521992 0.000000 7.176834 7.176360 4.655207 4.655531 6.502095 2.564801 1.542080 3.889027 0.000000 1.799339 3.922535 2.702890 1.350289 1.356559 3.679892 4.441051 2.300534 5.887265 0.000000 3.922542 1.799342 1.350276 2.702898 1.356566 3.679897 4.440638 2.300536 5.887053 2.262654 0.000000 5.996943 5.127025 2.590068 3.327979 4.733825 1.103677 2.188156 2.130533 2.799727 4.401268 3.910620 0.000000 5.126632 5.997250 3.328228 2.589737 4.733811 1.103669 2.188127 2.130536 2.799530 3.910429 4.401415 1.803018 0.000000 5.277273 6.116065 3.702852 3.065679 4.901810 2.186772 1.106772 2.748254 2.185024 4.158880 4.617806 3.094410 2.522218 0.000000 6.117485 5.276163 3.064815 3.703890 4.902084 2.186723 1.106764 2.748387 2.185013 4.618641 4.158470 2.522040 3.094354 1.782604 0.000000 7.835000 7.195681 4.763688 5.198958 6.871373 2.828955 2.198477 4.214401 1.105626 6.403092 6.078674 2.612509 3.170160 3.110632 2.546818 0.000000 7.195658 7.833984 5.197972 4.763346 6.870789 2.827994 2.198462 4.213645 1.105630 6.078305 6.402261 3.168981 2.611245 2.547590 3.110627 1.788267 0.000000 7.782216 7.782079 5.398611 5.398692 7.158020 3.528755 2.191611 4.705635 1.104736 6.563706 6.563691 3.812064 3.811396 2.527524 2.528309 1.786284 1.786267 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8309658 0.5381881 0.3386574</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= 133 133 133 133 133 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3916 NPrTT= 19165 LenC2= 3504 LenP2D= 11695.</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= 140 RedAO= T EigKep= 2.64D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 132 132 132 133 133 MxSgAt= 18 MxSgA2= 18.</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">-1316.22429705880</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.21122908190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013067976898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.46554325914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254314177243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.46132217320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004221085941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48293339557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021611222372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48653907284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003605677263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48664787258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108799747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48665549552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007622933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48660526259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050232930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48660538087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48660545478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48660555076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48660557678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48660557724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48660557727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.48660557726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1316.48660558</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.313043689591e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.610272556196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.229961938637e+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=50193991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79066 IEndB=       79066 NGot=   402653184 MDV=   353860734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860734 LenY=   353840693</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.94453056e-01 -3.70202702e-03 -5.84532031e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 17 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022168456 -0.037000528 0.004607205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021823857 0.037164334 0.004574836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011103080 0.019241787 0.003211610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011238827 -0.019187940 0.003160845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011413363 0.000019287 0.001572924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006385848 0.000174849 -0.008248606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000904602 0.000196012 0.005699551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063781093 -0.000462554 -0.017777744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004259039 -0.000110747 0.000853985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005099808 0.008870457 -0.000064126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005117922 -0.008857520 -0.000163338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000461661 0.006159079 -0.000158395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351194 -0.006181629 -0.000277716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003184489 -0.005629610 0.002977222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003347252 0.005499715 0.003039975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002660583 0.005338492 -0.003837046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002916982 -0.005200701 -0.004006193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005112289 -0.000032783 0.004835013</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063781093</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013598265</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">-1316.50044821763</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50053709766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088880035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50053739650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50053897857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001582079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063775044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098771863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063750261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000247827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063783435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063802256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063804494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063804508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063804510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063804507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1316.50063805</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.312190559856e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.575195768496e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.212994269491e+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=50193991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79066 IEndB=       79066 NGot=   402653184 MDV=   353860734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860734 LenY=   353840693</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=   9870 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="140">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-100.733915 -100.733915 -14.063521 -14.055826 -14.055820 -10.063448 -10.063445 -10.030306 -9.926339 -9.918668 -9.898524 -9.212884 -9.212861 -7.038995 -7.038994 -7.025508 -7.025506 -7.023537 -7.023535 -1.002158 -0.890859 -0.887852 -0.797150 -0.797053 -0.744930 -0.678317 -0.631136 -0.606130 -0.556373 -0.549332 -0.478737 -0.458989 -0.433106 -0.418333 -0.415932 -0.390566 -0.371357 -0.356635 -0.354051 -0.343370 -0.326997 -0.308533 -0.306911 -0.298377 -0.293517 -0.290968 -0.284913 -0.256616 -0.255586 -0.120492 -0.116952 -0.051437 -0.017490 0.013468 0.072739 0.088034 0.107124 0.116360 0.143691 0.149035 0.150545 0.159498 0.167254 0.171857 0.189243 0.192392 0.212013 0.225202 0.232917 0.248354 0.259067 0.272306 0.281866 0.294527 0.308373 0.316519 0.324696 0.327762 0.348365 0.360452 0.373109 0.384729 0.400642 0.420621 0.451778 0.452060 0.506735 0.511011 0.519690 0.533034 0.552925 0.570146 0.598023 0.604553 0.657049 0.668024 0.680563 0.686915 0.695232 0.709255 0.719751 0.725136 0.764114 0.818118 0.830435 0.878785 0.943941 0.967546 0.969092 1.009774 1.039667 1.060045 1.099825 1.104145 1.118312 1.156795 1.223020 1.316340 1.345862 1.417384 1.425928 5.842508 5.853460 5.861670 5.871132 5.875232 5.881899 8.764643 8.856141 22.365195 22.381114 22.402120 22.546189 22.626072 22.639497 31.429091 31.455818 31.491250 217.663646 217.769519</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">137.016706 137.016786 22.044817 22.044084 22.045047 15.956176 15.956421 15.955555 15.955601 15.959017 15.957608 21.398177 21.398128 20.478374 20.478394 20.496919 20.496951 20.499122 20.499170 1.819690 2.161349 2.102403 2.788457 2.871566 1.471100 1.611583 2.348767 1.786109 1.684569 1.355097 1.875916 1.241058 1.350556 1.514738 1.795882 1.142166 1.576225 1.110618 1.836153 1.662430 1.367012 1.492423 1.087033 2.347231 2.428090 2.231035 2.237943 2.080285 2.064744 1.908672 2.023156 3.119520 3.004187 2.328265 0.924076 1.151614 1.058774 1.321462 1.273512 1.907864 1.358160 1.820485 1.011441 1.324025 1.856624 1.367755 1.326457 1.588877 1.284427 1.517522 1.287258 2.122924 1.429309 1.519223 1.589369 1.449735 1.498215 1.709500 2.005474 2.334057 2.110794 2.215493 2.712883 3.302994 2.614782 1.857354 3.918691 2.338711 2.302010 2.122292 2.242700 2.677357 2.119378 2.537092 2.211023 2.919786 2.298783 3.140146 3.033776 3.089512 2.443790 2.582572 2.530774 2.665888 2.429193 2.843243 3.079009 3.215110 2.382727 3.262502 2.491158 2.663742 2.763639 2.707758 3.715566 2.863904 2.740530 3.756463 3.817617 3.178933 4.165458 16.516572 16.515300 16.515039 16.578934 16.519232 16.577349 34.851694 34.903770 57.396639 57.400411 57.409809 57.409746 57.394127 57.374218 80.074575 80.070393 80.069418 561.903964 562.019884</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.312190559856D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT470.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 12:17:51 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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl N N N C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.098775 0.098737 0.075202 0.075187 0.140691 -0.439939 -0.377958 0.073528 -0.680620 -0.314372 -0.314453 0.226394 0.227595 0.225238 0.224813 0.216977 0.216756 0.227448</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-10.06345 -10.06344 -10.03031 -9.92634 -9.91867 -9.89852 -9.21288 -9.21286 -7.03899 -7.03899 -7.02551 -7.02551 -7.02354 -7.02354 -1.00216 -0.89086 -0.88785 -0.79715 -0.79705 -0.74493 -0.67832 -0.63114 -0.60613 -0.55637 -0.54933 -0.47874 -0.45899 -0.43311 -0.41833 -0.41593 -0.39057 -0.37136 -0.35664 -0.35405 -0.34337 -0.32700 -0.30853 -0.30691 -0.29838 -0.29352 -0.29097 -0.28491 -0.25662 -0.25559</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.12049 -0.11695 -0.05144 -0.01749 0.01347 0.07274 0.08803 0.10712 0.11636 0.14369 0.14903 0.15055 0.15950 0.16725 0.17186 0.18924 0.19239 0.21201 0.22520 0.23292 0.24835 0.25907 0.27231 0.28187 0.29453 0.30837 0.31652 0.32470 0.32776 0.34836 0.36045 0.37311 0.38473 0.40064 0.42062 0.45178 0.45206 0.50673 0.51101 0.51969 0.53303 0.55292 0.57015 0.59802 0.60455 0.65705 0.66802 0.68056 0.68692 0.69523 0.70925 0.71975 0.72514 0.76411 0.81812 0.83043 0.87879 0.94394 0.96755 0.96909 1.00977 1.03967 1.06004 1.09982 1.10415 1.11831 1.15679 1.22302 1.31634 1.34586 1.41738 1.42593 5.84251 5.85346 5.86167 5.87113 5.87523 5.88190 8.76464 8.85614 22.36519 22.38111 22.40212 22.54619 22.62607 22.63950 31.42909 31.45582 31.49125 217.66365 217.76952</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  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">11  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">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">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   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">0.74387 1.22396 0.97528 1.00925 1.10319 0.90351 1.79870 1.78708 1.80109 0.22718 0.22821 0.22755 0.87666 0.72689 0.90055 0.84722 0.63798 0.93515 0.74387 1.22396 0.97528 1.00925 1.10319 0.90351 1.79872 1.78707 1.80107 0.22718 0.22821 0.22755 0.87693 0.72681 0.90035 0.84760 0.63788 0.93488 1.15979 0.83023 0.89576 0.73012 0.96562 1.09553 0.86271 -0.04057 0.18867 0.25895 1.15979 0.83023 0.89576 0.73012 0.96542 1.09558 0.86285 -0.04091 0.18880 0.25918 1.15978 0.83028 0.89605 0.70993 1.14102 0.90368 0.88245 0.23268 -0.17651 0.27342 1.17424 0.81415 0.72759 0.66556 0.83740 0.95998 0.89193 0.05449 0.18530 0.12675 1.17432 0.81430 0.72800 0.61465 0.85363 0.93659 0.85477 0.06073 0.20617 0.12261 1.17459 0.81389 0.79673 0.34427 0.94319 0.83393 0.71663 -0.07184 0.13711 0.20524 1.17425 0.81439 0.72583 0.68466 0.86005 0.92293 0.92142 0.12559 0.22284 0.22321 1.17442 0.81422 0.77703 0.49962 0.88006 0.85372 0.79195 0.20232 0.06639 0.21356 1.17442 0.81422 0.77703 0.49961 0.88010 0.85370 0.79193 0.20250 0.06634 0.21343 0.50793 0.26074 0.50794 0.26072 0.51271 0.26317 0.51271 0.26313 0.51034 0.27323 0.51034 0.27325 0.51009 0.26202</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl N N N C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.046684 0.046679 0.053174 0.053165 0.147220 -0.437388 -0.365761 0.106269 -0.675154 -0.273290 -0.273279 0.231330 0.231340 0.224117 0.224159 0.216436 0.216415 0.227885</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.23751268e+00 -3.34600675e-04 -1.05377857e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1454 -0.0009 -0.2678</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1568</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.3851 -84.6090 -76.5079</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0070 -1.0118 -0.0129</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4489 -4.7750 3.3261 0.0070 -1.0118 -0.0129</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-101.8083 0.2294 -11.8032 -18.3830 0.0568 -7.1549 -23.5266 0.0753 -1.5462 0.0072</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2535.2479 -1349.5986 -162.7403 -0.0810 -41.4437 -0.1003 -0.9224 -26.1255 -0.9434 -619.2888 -435.9731 -252.2596 -0.3033 -0.6707 0.0083</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">-1316.500638</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.165E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.464E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0772355,-3.5501107,2.4728751,0.0052234,-0.7522333,-0.0095832</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H7Cl2N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2375127 -0.0003346 -0.1053779</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="2.31525467"
                        y3="-2.68489926"
                        z3="0.24591407">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006495 0.000045443 0.000006742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008884 -0.000045490 -0.000003201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000069718 -0.000279535 -0.000052888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000071291 0.000280731 -0.000031297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000128625 -0.000000258 0.000034003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000016133 -0.000000846 -0.000020567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014118 0.000006362 -0.000006525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013375 -0.000002288 0.000186802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000040645 -0.000001580 -0.000017843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000127069 -0.000240995 -0.000052398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000133909 0.000238953 -0.000010384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000034461 -0.000003989 -0.000019935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028343 0.000004211 -0.000021121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010245 -0.000007888 -0.000009009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011871 0.000005063 0.000001349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009143 0.000002116 0.000000826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010241 -0.000003998 0.000005509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019997 0.000003989 0.000009939</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.31248381"
                        y3="2.68431097"
                        z3="0.25425964"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.11724714"
                        y3="1.21086069"
                        z3="-0.26558425"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.11849194"
                        y3="-1.21211894"
                        z3="-0.26932681"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.15995064"
                        y3="-0.0003053"
                        z3="0.20696528"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.98762607"
                        y3="-0.0010244"
                        z3="-0.72154274"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.82827926"
                        y3="-0.0025856"
                        z3="0.59380936"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.51924984"
                        y3="-0.00072384"
                        z3="-0.42050112"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.34152063"
                        y3="-0.0031691"
                        z3="0.29697678"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.43077255"
                        y3="-1.13174776"
                        z3="0.03847112"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.42962985"
                        y3="1.13090386"
                        z3="0.04183217"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.23334757"
                        y3="0.90093223"
                        z3="-1.30822608"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.23265"
                        y3="-0.90208438"
                        z3="-1.30987894"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.5580844"
                        y3="-0.89421991"
                        z3="1.19124317"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.55906021"
                        y3="0.88838296"
                        z3="1.19266121"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.63571721"
                        y3="0.89180668"
                        z3="-0.28170775"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.63435705"
                        y3="-0.89645722"
                        z3="-0.28500306"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.92373836"
                        y3="-0.00536168"
                        z3="1.23583797"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.99029999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H7Cl2N3/c1-2-3-4-9-5(7)11-6(8)10-4/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,1,2,4,3,5/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CCC3CC3C3HHHHHHH/rB:;;;;;s6;s3s4s6;s7;s1s4s5;s2s3s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035647</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H7Cl2N3)]</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="2.31526"
                        y3="-2.6849"
                        z3="0.24591"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.31248"
                        y3="2.68431"
                        z3="0.25426"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.11725"
                        y3="1.21086"
                        z3="-0.26558"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.11849"
                        y3="-1.21212"
                        z3="-0.26933"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.15995"
                        y3="-0.00031"
                        z3="0.20697"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.98763"
                        y3="-0.00102"
                        z3="-0.72154"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.82828"
                        y3="-0.00259"
                        z3="0.59381"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.51925"
                        y3="-0.00072"
                        z3="-0.4205"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.34152"
                        y3="-0.00317"
                        z3="0.29698"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.43077"
                        y3="-1.13175"
                        z3="0.03847"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.42963"
                        y3="1.1309"
                        z3="0.04183"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.23335"
                        y3="0.90093"
                        z3="-1.30823"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.23265"
                        y3="-0.90208"
                        z3="-1.30988"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.55808"
                        y3="-0.89422"
                        z3="1.19124"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.55906"
                        y3="0.88838"
                        z3="1.19266"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.63572"
                        y3="0.89181"
                        z3="-0.28171"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.63436"
                        y3="-0.89646"
                        z3="-0.2850"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.92374"
                        y3="-0.00536"
                        z3="1.23584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 7 Cl 2 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.99029999999993</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/C6H7Cl2N3/c1-2-3-4-9-5(7)11-6(8)10-4/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,1,2,4,3,5/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CCC3CC3C3HHHHHHH/rB:;;;;;s6;s3s4s6;s7;s1s4s5;s2s3s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13548.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=000035647-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035647</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.000284 0.000085 0.004842 0.001937</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">-5.563741e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">733.5102743786</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="2.315255"
                                 y3="-2.684899"
                                 z3="0.245914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.312484"
                                 y3="2.684311"
                                 z3="0.25426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.117247"
                                 y3="1.210861"
                                 z3="-0.265584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.118492"
                                 y3="-1.212119"
                                 z3="-0.269327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.159951"
                                 y3="-0.000305"
                                 z3="0.206965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.987626"
                                 y3="-0.001024"
                                 z3="-0.721543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.828279"
                                 y3="-0.002586"
                                 z3="0.593809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.51925"
                                 y3="-0.000724"
                                 z3="-0.420501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.341521"
                                 y3="-0.003169"
                                 z3="0.296977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.430773"
                                 y3="-1.131748"
                                 z3="0.038471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.42963"
                                 y3="1.130904"
                                 z3="0.041832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.233348"
                                 y3="0.900932"
                                 z3="-1.308226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.23265"
                                 y3="-0.902084"
                                 z3="-1.309879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.558084"
                                 y3="-0.89422"
                                 z3="1.191243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.55906"
                                 y3="0.888383"
                                 z3="1.192661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.635717"
                                 y3="0.891807"
                                 z3="-0.281708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.634357"
                                 y3="-0.896457"
                                 z3="-0.285003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.923738"
                                 y3="-0.005362"
                                 z3="1.235838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 7 Cl 2 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.99029999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7Cl2N3/c1-2-3-4-9-5(7)11-6(8)10-4/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,1,2,4,3,5/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CCC3CC3C3HHHHHHH/rB:;;;;;s6;s3s4s6;s7;s1s4s5;s2s3s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 5.369217 0.000000 4.502201 2.694505 0.000000 2.694498 4.502212 2.422983 0.000000 2.689364 2.689362 2.421335 2.421343 0.000000 5.162746 5.162767 2.471245 2.471231 4.250238 0.000000 5.811349 5.810521 3.299566 3.300217 5.003208 1.561042 0.000000 3.960218 3.960231 1.377340 1.377333 2.751696 1.498918 2.521992 0.000000 7.176834 7.176361 4.655207 4.655532 6.502096 2.564802 1.542080 3.889028 0.000000 1.799338 3.922536 2.702890 1.350289 1.356560 3.679893 4.441051 2.300535 5.887265 0.000000 3.922542 1.799342 1.350277 2.702898 1.356566 3.679897 4.440638 2.300536 5.887054 2.262655 0.000000 5.996943 5.127026 2.590069 3.327979 4.733826 1.103676 2.188156 2.130533 2.799727 4.401268 3.910620 0.000000 5.126633 5.997250 3.328228 2.589737 4.733811 1.103669 2.188127 2.130536 2.799531 3.910430 4.401415 1.803017 0.000000 5.277273 6.116065 3.702851 3.065678 4.901810 2.186772 1.106772 2.748254 2.185024 4.158880 4.617806 3.094409 2.522217 0.000000 6.117485 5.276163 3.064815 3.703890 4.902084 2.186723 1.106765 2.748386 2.185013 4.618642 4.158470 2.522039 3.094353 1.782604 0.000000 7.835000 7.195681 4.763688 5.198958 6.871373 2.828955 2.198477 4.214401 1.105626 6.403092 6.078674 2.612508 3.170160 3.110633 2.546818 0.000000 7.195659 7.833984 5.197971 4.763346 6.870789 2.827994 2.198462 4.213645 1.105630 6.078306 6.402261 3.168980 2.611245 2.547590 3.110627 1.788268 0.000000 7.782216 7.782078 5.398611 5.398691 7.158020 3.528755 2.191611 4.705634 1.104736 6.563707 6.563691 3.812064 3.811396 2.527524 2.528309 1.786285 1.786267 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H7Cl2N3</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="-2.003934"
                                 y3="-2.684296"
                                 z3="-0.153194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.002761"
                                 y3="2.684921"
                                 z3="-0.153081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.202732"
                                 y3="1.211306"
                                 z3="0.320858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.202207"
                                 y3="-1.211677"
                                 z3="0.320784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.848605"
                                 y3="0.000279"
                                 z3="-0.113072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.316543"
                                 y3="-0.00067"
                                 z3="0.733129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.130987"
                                 y3="0.000096"
                                 z3="-0.598611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.842494"
                                 y3="-0.000332"
                                 z3="0.461221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.64981"
                                 y3="-0.000505"
                                 z3="-0.331801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.115932"
                                 y3="-1.131211"
                                 z3="0.039157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.11546"
                                 y3="1.131444"
                                 z3="0.039362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.573593"
                                 y3="0.900431"
                                 z3="1.316261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.573409"
                                 y3="-0.902586"
                                 z3="1.315069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.849254"
                                 y3="-0.890673"
                                 z3="-1.191991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.849726"
                                 y3="0.89193"
                                 z3="-1.190601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.955168"
                                 y3="0.893643"
                                 z3="0.242364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.95435"
                                 y3="-0.894624"
                                 z3="0.24285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.213324"
                                 y3="-0.001041"
                                 z3="-1.282008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 7 Cl 2 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.99029999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7Cl2N3/c1-2-3-4-9-5(7)11-6(8)10-4/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,1,2,4,3,5/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CCC3CC3C3HHHHHHH/rB:;;;;;s6;s3s4s6;s7;s1s4s5;s2s3s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8309659 0.5381881 0.3386574</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= 3916 NPrTT= 19165 LenC2= 3504 LenP2D= 11695.</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= 140 RedAO= T EigKep= 2.64D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 132 133 133 133 133 MxSgAt= 18 MxSgA2= 18.</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">-1316.25722937019</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.21943561740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037793752781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.47610736849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256671751085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.47364402830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002463340185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.49783875603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024194727728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50036493730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002526181269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50050573664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140799341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50052034087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014604233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063538558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115044701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063549728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063558642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063567015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063569436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063569504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063569503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.50063569503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1316.50063570</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.312190548020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.575195682926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.212994224832e+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=50194219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79294 IEndB=       79294 NGot=   402653184 MDV=   353860506</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860506 LenY=   353840465</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=   9870 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 402652860 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=50120487.</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= 9870 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 7.82D-15 1.75D-09 XBig12= 2.49D+02 9.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 7.82D-15 1.75D-09 XBig12= 1.11D+02 2.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 7.82D-15 1.75D-09 XBig12= 5.53D-01 1.88D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 7.82D-15 1.75D-09 XBig12= 1.23D-03 6.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 7.82D-15 1.75D-09 XBig12= 2.68D-07 6.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.82D-15 1.75D-09 XBig12= 3.57D-11 9.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.82D-15 1.75D-09 XBig12= 1.66D-14 2.79D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 267 with 57 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 106.72 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">132.854 0.004 129.347 6.240 -0.001 57.956</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">220.788 0.013 260.545 21.644 -0.001 92.116</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">PT459.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 12:20:08 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-100.73392 -100.73392 -14.06352 -14.05583 -14.05582 -10.06345 -10.06344 -10.03031 -9.92634 -9.91867 -9.89852 -9.21288 -9.21286 -7.03900 -7.03899 -7.02551 -7.02551 -7.02354 -7.02354 -1.00216 -0.89086 -0.88785 -0.79715 -0.79705 -0.74493 -0.67832 -0.63114 -0.60613 -0.55637 -0.54933 -0.47874 -0.45899 -0.43311 -0.41833 -0.41593 -0.39057 -0.37136 -0.35664 -0.35405 -0.34337 -0.32700 -0.30853 -0.30691 -0.29838 -0.29352 -0.29097 -0.28491 -0.25662 -0.25559</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.12049 -0.11695 -0.05144 -0.01749 0.01347 0.07274 0.08803 0.10712 0.11636 0.14369 0.14904 0.15053 0.15950 0.16725 0.17186 0.18924 0.19239 0.21201 0.22520 0.23292 0.24836 0.25907 0.27231 0.28187 0.29453 0.30837 0.31652 0.32470 0.32776 0.34837 0.36045 0.37311 0.38473 0.40064 0.42062 0.45178 0.45206 0.50673 0.51101 0.51969 0.53303 0.55292 0.57015 0.59803 0.60455 0.65705 0.66802 0.68058 0.68692 0.69523 0.70926 0.71976 0.72514 0.76412 0.81812 0.83043 0.87879 0.94394 0.96755 0.96909 1.00977 1.03967 1.06004 1.09982 1.10415 1.11831 1.15679 1.22302 1.31634 1.34586 1.41739 1.42593 5.84251 5.85346 5.86167 5.87113 5.87523 5.88190 8.76464 8.85614 22.36519 22.38111 22.40212 22.54619 22.62607 22.63950 31.42909 31.45582 31.49125 217.66365 217.76952</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl N N N C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">0.046682 0.046678 0.053179 0.053171 0.147224 -0.437412 -0.365773 0.106276 -0.675150 -0.273293 -0.273281 0.231334 0.231344 0.224121 0.224163 0.216436 0.216415 0.227887</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl Cl N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.046682 0.046678 0.053179 0.053171 0.147224 0.025266 0.082511 0.106276 -0.014412 -0.273293 -0.273281</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.23935215e+00 -1.34860255e-04 8.08725301e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.32853834e+02 4.42104447e-03 1.29347123e+02 6.24010635e+00 -1.17831509e-03 5.79557878e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2359 -0.0014 -0.0012 -0.0010 9.6894 10.0205 36.2339 79.2137 79.4090</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="48">35.6032 79.2015 79.3761 144.1831 150.9641 193.2931 225.7577 254.5427 254.6821 298.1089 386.6531 423.8164 472.3343 581.8283 633.7861 681.3623 746.8394 785.3154 808.4787 874.6331 877.8169 889.1749 917.9428 1051.0166 1058.8072 1082.3176 1170.5513 1201.6559 1204.5260 1251.3391 1277.9628 1290.0328 1330.1476 1355.3768 1392.0115 1418.4766 1441.2696 1464.4585 1474.7736 1476.4818 1483.8156 2981.1601 2992.2413 3023.1400 3043.1034 3079.7183 3082.4649 3100.2268</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">3.5299 1.7042 5.3656 14.2357 14.3508 15.7400 1.2017 2.8583 4.5058 3.7696 16.8102 13.4302 4.9584 5.2137 12.3512 9.9453 1.1441 7.6684 9.6275 3.2582 1.3055 5.6287 4.7032 3.0939 1.8690 2.0733 4.0743 4.3178 12.0500 1.5807 1.3185 1.1572 1.3769 6.1669 1.2090 6.7290 2.0419 2.1396 1.0676 1.0430 1.0759 1.0354 1.0594 1.0582 1.1020 1.1016 1.0993 1.1052</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0026 0.0063 0.0199 0.1744 0.1927 0.3465 0.0361 0.1091 0.1722 0.1974 1.4807 1.4213 0.6518 1.0399 2.9231 2.7203 0.3760 2.7864 3.7077 1.4685 0.5927 2.6220 2.3349 2.0136 1.2345 1.4310 3.2892 3.6734 10.3008 1.4583 1.2687 1.1347 1.4353 6.6748 1.3803 7.9771 2.4990 2.7036 1.3680 1.3397 1.3957 5.4218 5.5887 5.6980 6.0126 6.1559 6.1543 6.2589</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.0473 0.0426 0.0185 0.0093 0.0162 0.1193 0.2542 1.6087 0.6652 0.4558 3.6683 8.9628 1.4330 23.8087 0.0052 6.3737 0.1763 163.3220 4.7556 11.2706 3.1550 2.7431 25.0366 7.2820 15.4849 55.8264 0.6731 122.3251 105.4779 95.6114 8.2888 70.0101 25.0014 3.5226 4.7353 485.1014 284.7806 290.1033 15.4241 18.6167 17.2675 35.3105 14.8063 15.5936 1.6706 33.4698 36.5321 25.6919</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 17 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.10 0.00 -0.04 -0.10 0.00 0.04 -0.04 0.08 0.01 0.04 0.08 -0.01 0.00 0.01 0.00 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 0.10 0.00 0.00 -0.25 0.00 0.04 0.03 -0.01 -0.04 0.03 0.01 0.02 0.25 -0.19 -0.02 0.25 0.19 -0.06 -0.30 0.19 0.06 -0.30 -0.19 0.06 -0.15 -0.19 -0.06 -0.15 0.19 0.00 -0.49 0.00 0.02 -0.01 0.01 -0.02 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.17 0.00 0.00 0.02 0.01 0.00 -0.17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.11 0.00 -0.06 -0.10 -0.16 0.35 -0.20 0.14 0.35 0.20 0.15 -0.41 0.28 -0.16 -0.41 -0.29 -0.01 0.03 -0.01 -0.06 0.00 0.10 -0.07 0.00 0.10 0.01 0.00 -0.20 0.01 0.00 -0.20 -0.04 0.00 0.04 0.00 0.00 -0.14 0.20 0.02 -0.01 0.02 0.00 -0.23 0.16 -0.02 0.26 -0.02 0.00 -0.05 -0.03 0.00 -0.05 -0.06 -0.01 -0.09 -0.06 0.00 -0.11 0.29 0.03 -0.08 0.32 0.03 -0.04 0.07 -0.04 0.34 0.04 -0.04 0.29 0.33 0.00 0.37 -0.02 -0.01 0.21 -0.02 0.01 0.21 -0.01 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               <property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000016995 -0.000001072 -0.000037745</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.312484"
                        y3="2.684311"
                        z3="0.25426"/>
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                        id="a3"
                        x3="0.117247"
                        y3="1.210861"
                        z3="-0.265584"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.118492"
                        y3="-1.212119"
                        z3="-0.269327"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.159951"
                        y3="-0.000305"
                        z3="0.206965"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.987626"
                        y3="-0.001024"
                        z3="-0.721543"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.828279"
                        y3="-0.002586"
                        z3="0.593809"/>
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                        id="a8"
                        x3="-0.51925"
                        y3="-0.000724"
                        z3="-0.420501"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.341521"
                        y3="-0.003169"
                        z3="0.296977"/>
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                        id="a10"
                        x3="1.430773"
                        y3="-1.131748"
                        z3="0.038471"/>
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                        id="a11"
                        x3="1.42963"
                        y3="1.130904"
                        z3="0.041832"/>
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                        id="a12"
                        x3="-2.233348"
                        y3="0.900932"
                        z3="-1.308226"/>
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                        id="a13"
                        x3="-2.23265"
                        y3="-0.902084"
                        z3="-1.309879"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.558084"
                        y3="-0.89422"
                        z3="1.191243"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.55906"
                        y3="0.888383"
                        z3="1.192661"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.635717"
                        y3="0.891807"
                        z3="-0.281708"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.634357"
                        y3="-0.896457"
                        z3="-0.285003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.923738"
                        y3="-0.005362"
                        z3="1.235838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.99029999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H7Cl2N3/c1-2-3-4-9-5(7)11-6(8)10-4/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,8,10,11,1,2,4,3,5/E:(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:18ClClN2N2N2CCC3CC3C3HHHHHHH/rB:;;;;;s6;s3s4s6;s7;s1s4s5;s2s3s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
