<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035630</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="2.1969"
                        y3="-3.1199"
                        z3="-0.0014"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.6192"
                        y3="0.7991"
                        z3="0.0003"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.7646"
                        y3="1.5831"
                        z3="-0.0003"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.9960"
                        y3="-0.6533"
                        z3="1.0975"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.9958"
                        y3="-0.6508"
                        z3="-1.0977"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.4290"
                        y3="-0.4321"
                        z3="0.0002"/>
                  <atom elementType="N" id="a7" x3="3.0444" y3="1.1862" z3="0.0001"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.4662"
                        y3="-0.6213"
                        z3="-0.0006"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.8207"
                        y3="-1.0843"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5044"
                        y3="1.0908"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1054"
                        y3="0.0822"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1542"
                        y3="0.8384"
                        z3="1.2079"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1552"
                        y3="0.8389"
                        z3="-1.2082"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4546"
                        y3="0.3341"
                        z3="1.2085"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.4558"
                        y3="0.3346"
                        z3="-1.2075"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.8082"
                        y3="0.6728"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5270"
                        y3="-1.4445"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.0031"
                        y3="0.2460"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.6534"
                        y3="1.0334"
                        z3="2.1525"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6554"
                        y3="1.0343"
                        z3="-2.1531"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9296"
                        y3="0.1494"
                        z3="2.1687"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9314"
                        y3="0.1505"
                        z3="-2.1674"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 4 Cl 2 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.02729999999985</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/C9H4Cl2N4O3/c10-7-12-8(11)14-9(13-7)18-6-3-1-5(2-4-6)15(16)17/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,18,16,1,2,9,8,7,6,4,5,3/E:(1,2)(3,4)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:22ClClOO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;;;s3;s6;s10;s10;s11s12;s11s13;s3s7s8;s1s8s9;s2s7s9;s12;s13;s14;s15;/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-16743.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=000035630.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035630</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">17 18 10 16 6 6 11 16 18 16 17 17 18 12 13 14 15 14 19 15 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7076 1.7081 1.3611 1.3848 1.2548 1.2548 1.42 1.3386 1.3428 1.3385 1.3427 1.3429 1.3427 1.3949 1.395 1.3948 1.3949 1.3948 1.0868 1.3949 1.0867 1.0871 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">10 4 4 5 16 16 17 3 3 12 6 6 14 10 10 14 10 10 15 11 11 12 11 11 13 3 3 7 1 1 8 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">16 5 11 11 18 17 18 12 13 13 14 15 15 14 19 19 15 20 20 12 21 21 13 22 22 7 8 8 8 9 9 7 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">117.6994 122.0269 118.9908 118.9823 113.0048 113.0086 113.3658 119.9838 120.0166 119.9996 120.0449 119.9509 120.0042 120.0084 120.3788 119.6128 119.9879 120.3898 119.6222 119.9961 122.0212 117.9827 120.0038 122.0435 117.9527 116.3495 116.2937 127.3568 116.666 116.7047 126.6293 116.665 116.7004 126.6346</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">16 16 10 10 4 4 5 5 18 18 16 16 17 17 16 16 18 18 17 17 3 3 13 13 3 3 12 12 6 6 15 15 6 6 14 14 10 10 19 19 10 10 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 10 16 16 11 11 11 11 16 16 18 18 16 16 17 17 17 17 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">12 13 7 8 14 15 14 15 3 8 2 9 3 7 1 9 1 8 2 7 14 19 14 19 15 20 15 20 12 21 12 21 13 22 13 22 11 21 11 21 11 22 11 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">89.9908 -90.0207 -179.9762 0.0053 0.0001 179.9565 179.9684 -0.0752 179.9707 -0.0085 179.9638 0.007 -179.9682 0.0111 -179.9547 -0.0126 179.9536 0.0115 -179.9652 -0.0084 179.992 0.0549 0.0034 -179.9336 -179.9885 -0.0603 0.0 179.9283 179.9564 -0.0373 0.0 -179.9936 -179.953 0.041 0.0034 179.9974 -0.0034 179.9905 179.9341 -0.072 -0.0034 -179.9977 -179.9323 0.0735</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">111</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 7750 NPrTT= 39728 LenC2= 6439 LenP2D= 21019.</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= 204 RedAO= T EigKep= 4.83D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 111</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="60">0.01427 0.01892 0.01944 0.02152 0.02155 0.02156 0.02157 0.02157 0.02158 0.02167 0.02206 0.02248 0.02336 0.02448 0.02449 0.02461 0.02471 0.02498 0.09731 0.14433 0.15980 0.16000 0.16000 0.16688 0.22000 0.22707 0.23833 0.24740 0.24887 0.25000 0.25000 0.25000 0.25000 0.25005 0.25123 0.25426 0.27631 0.29820 0.34763 0.34980 0.35158 0.35174 0.35195 0.38904 0.40611 0.42396 0.42566 0.46472 0.46484 0.46672 0.46847 0.50495 0.51865 0.52835 0.54964 0.56733 0.57344 0.58570 0.70761 0.81494</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.05598756D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00233855 0.00000318 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000869 0.00000843 0.00000843</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="101">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="101">3.39015 3.38677 2.71798 2.58955 2.43937 2.43937 2.81088 2.58023 2.54944 2.58106 2.55650 2.56055 2.57259 2.66030 2.66029 2.66855 2.66854 2.66052 2.06615 2.66052 2.06615 2.06478 2.06478 2.08679 2.16899 2.05711 2.05708 1.98067 1.98618 1.97668 2.06763 2.06759 2.14370 2.07216 2.07216 2.13885 2.07126 2.09619 2.11572 2.07127 2.09618 2.11572 2.07062 2.08549 2.12707 2.07061 2.08549 2.12709 2.00275 2.08479 2.19565 2.03568 2.03705 2.21046 2.03727 2.02917 2.21674 1.61875 -1.61907 -3.14155 -0.00002 -0.00395 -3.14005 3.13988 0.00378 3.14157 0.00004 3.14073 0.00036 -3.14151 0.00003 -3.14067 -0.00050 3.14100 0.00083 -3.14113 -0.00076 3.05289 -0.08345 0.01198 -3.12436 -3.05289 0.08345 -0.01197 3.12436 -3.13909 0.00018 -0.00322 3.13605 3.13909 -0.00016 0.00322 -3.13604 -0.00419 3.13979 3.13209 -0.00712 0.00418 -3.13981 -3.13210 0.00710</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="101">-0.00063 -0.00065 -0.00012 0.00045 -0.00075 -0.00075 -0.00039 -0.00030 0.00006 -0.00032 0.00016 0.00004 0.00019 0.00009 0.00009 0.00003 0.00003 0.00006 0.00002 0.00006 0.00002 0.00002 0.00002 0.00010 0.00025 -0.00013 -0.00012 0.00024 0.00022 0.00006 0.00011 0.00012 -0.00023 0.00014 0.00014 -0.00028 0.00009 0.00005 -0.00014 0.00009 0.00005 -0.00013 0.00017 0.00015 -0.00031 0.00017 0.00015 -0.00031 0.00000 0.00009 -0.00009 0.00014 0.00007 -0.00021 0.00018 0.00004 -0.00022 -0.00001 0.00001 0.00000 0.00000 0.00013 0.00013 -0.00013 -0.00013 0.00000 0.00000 0.00006 -0.00003 -0.00001 0.00000 -0.00006 0.00003 0.00004 -0.00006 -0.00003 0.00005 0.00005 0.00005 0.00001 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="101">-0.00079 -0.00072 -0.00145 0.00063 0.00057 0.00057 -0.00040 -0.00046 0.00068 -0.00017 0.00049 0.00016 -0.00013 0.00034 0.00034 0.00014 0.00013 -0.00013 0.00010 -0.00014 0.00010 0.00007 0.00007 0.00087 0.00000 -0.00008 -0.00007 -0.00011 -0.00010 0.00021 0.00035 0.00035 -0.00074 0.00013 0.00015 -0.00028 0.00041 -0.00012 -0.00028 0.00041 -0.00012 -0.00029 0.00010 -0.00001 -0.00009 0.00010 -0.00001 -0.00009 -0.00007 -0.00034 0.00040 0.00018 0.00005 -0.00023 -0.00002 0.00019 -0.00017 0.00021 -0.00020 0.00000 0.00001 0.00075 0.00080 -0.00085 -0.00080 0.00001 0.00000 0.00024 -0.00011 -0.00003 -0.00001 -0.00027 0.00014 0.00018 -0.00023 -0.00014 0.00021 -0.00032 -0.00038 0.00004 -0.00002 0.00033 0.00039 -0.00004 0.00002 0.00018 0.00001 0.00013 -0.00004 -0.00018 -0.00001 -0.00013 0.00004 -0.00009 0.00009 -0.00003 0.00015 0.00008 -0.00009 0.00002 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="101">-0.00262 -0.00268 -0.00058 0.00066 -0.00201 -0.00201 -0.00183 -0.00062 -0.00058 -0.00082 -0.00037 -0.00019 0.00013 -0.00034 -0.00034 -0.00035 -0.00034 0.00001 -0.00017 0.00002 -0.00018 -0.00013 -0.00013 -0.00054 0.00032 -0.00017 -0.00015 0.00079 0.00070 0.00051 0.00050 0.00052 -0.00078 0.00068 0.00066 -0.00134 0.00026 0.00046 -0.00071 0.00025 0.00046 -0.00071 0.00081 0.00143 -0.00224 0.00081 0.00145 -0.00226 0.00033 0.00017 -0.00051 0.00038 0.00030 -0.00068 0.00064 0.00016 -0.00080 -0.00133 0.00127 -0.00010 0.00005 0.00054 0.00031 -0.00023 -0.00046 0.00012 -0.00005 0.00146 -0.00063 -0.00022 -0.00004 -0.00156 0.00083 0.00102 -0.00137 -0.00081 0.00127 0.00302 0.00329 0.00022 0.00049 -0.00303 -0.00330 -0.00022 -0.00050 -0.00065 -0.00042 -0.00041 -0.00017 0.00065 0.00041 0.00040 0.00016 0.00009 -0.00016 -0.00018 -0.00043 -0.00008 0.00017 0.00019 0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="101">-0.00341 -0.00340 -0.00203 0.00128 -0.00144 -0.00144 -0.00223 -0.00108 0.00011 -0.00098 0.00012 -0.00003 0.00001 0.00000 0.00000 -0.00022 -0.00021 -0.00012 -0.00007 -0.00012 -0.00007 -0.00006 -0.00006 0.00034 0.00037 -0.00019 -0.00017 0.00067 0.00059 0.00071 0.00085 0.00087 -0.00152 0.00082 0.00081 -0.00162 0.00067 0.00033 -0.00100 0.00066 0.00034 -0.00100 0.00091 0.00142 -0.00233 0.00091 0.00144 -0.00235 0.00027 -0.00016 -0.00010 0.00056 0.00034 -0.00090 0.00062 0.00035 -0.00097 -0.00112 0.00107 -0.00011 0.00007 0.00129 0.00110 -0.00108 -0.00126 0.00013 -0.00005 0.00171 -0.00073 -0.00025 -0.00005 -0.00183 0.00097 0.00119 -0.00160 -0.00095 0.00148 0.00270 0.00291 0.00026 0.00048 -0.00270 -0.00291 -0.00027 -0.00048 -0.00048 -0.00041 -0.00028 -0.00021 0.00048 0.00041 0.00027 0.00020 0.00000 -0.00007 -0.00021 -0.00028 0.00000 0.00008 0.00021 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="101">3.38674 3.38337 2.71595 2.59083 2.43793 2.43793 2.80865 2.57915 2.54954 2.58007 2.55662 2.56053 2.57260 2.66030 2.66030 2.66833 2.66833 2.66040 2.06608 2.66040 2.06608 2.06472 2.06472 2.08713 2.16936 2.05691 2.05691 1.98134 1.98677 1.97739 2.06848 2.06846 2.14218 2.07298 2.07297 2.13722 2.07193 2.09652 2.11472 2.07193 2.09652 2.11473 2.07152 2.08692 2.12474 2.07152 2.08692 2.12474 2.00301 2.08463 2.19554 2.03624 2.03739 2.20956 2.03789 2.02952 2.21577 1.61763 -1.61800 3.14153 0.00005 -0.00266 -3.13894 3.13880 0.00252 -3.14148 -0.00001 -3.14075 -0.00037 3.14143 -0.00003 3.14069 0.00047 -3.14100 -0.00078 3.14111 0.00073 3.05559 -0.08054 0.01224 -3.12389 -3.05559 0.08053 -0.01224 3.12388 -3.13957 -0.00023 -0.00349 3.13584 3.13957 0.00024 0.00350 -3.13583 -0.00419 3.13971 3.13188 -0.00740 0.00418 -3.13973 -3.13188 0.00739</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">0.000754 0.000190 0.006470 0.002338</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">-7.751698e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">17 18 10 16 6 6 11 16 18 16 17 17 18 12 13 14 15 14 19 15 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.794 1.7922 1.4383 1.3703 1.2909 1.2909 1.4875 1.3654 1.3491 1.3658 1.3528 1.355 1.3614 1.4078 1.4078 1.4121 1.4121 1.4079 1.0934 1.4079 1.0934 1.0926 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0006|-DE/DX =   -0.0007|-DE/DX =   -0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0008|-DE/DX =   -0.0008|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">10 4 4 5 16 16 17 3 3 12 6 6 14 10 10 14 10 10 15 11 11 12 11 11 13 3 3 7 1 1 8 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">16 5 11 11 18 17 18 12 13 13 14 15 15 14 19 19 15 20 20 12 21 21 13 22 22 7 8 8 8 9 9 7 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">119.5642 124.2742 117.8636 117.8621 113.4839 113.7996 113.2552 118.4667 118.4642 122.825 118.7262 118.7261 122.5469 118.6746 120.1029 121.2219 118.6751 120.1021 121.2221 118.6375 119.4901 121.8723 118.6371 119.4895 121.8732 114.7489 119.4498 125.8013 116.6357 116.7142 126.65 116.7272 116.2629 127.0099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">16 16 10 10 4 4 5 5 18 18 16 16 17 17 16 16 18 18 17 17 3 3 13 13 3 3 12 12 6 6 15 15 6 6 14 14 10 10 19 19 10 10 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">10 10 16 16 11 11 11 11 16 16 18 18 16 16 17 17 17 17 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">12 13 7 8 14 15 14 15 3 8 2 9 3 7 1 9 1 8 2 7 14 19 14 19 15 20 15 20 12 21 12 21 13 22 13 22 11 21 11 21 11 22 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">92.7474 -92.7658 180.0023 -0.0009 -0.2264 -179.9114 179.9018 0.2168 -180.0013 0.0021 -180.0492 0.0209 180.005 0.0014 180.0528 -0.0288 -180.0342 0.0475 180.0265 -0.0433 174.9178 -4.7812 0.6864 -179.0127 -174.9176 4.7812 -0.686 179.0128 -179.8565 0.0102 -0.1842 179.6825 179.8569 -0.0093 0.1846 -179.6816 -0.2401 179.8965 179.4555 -0.408 0.2394 -179.8978 -179.456</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.1969"
                                 y3="-3.1199"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.6192"
                                 y3="0.7991"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.7646"
                                 y3="1.5831"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.9960"
                                 y3="-0.6533"
                                 z3="1.0975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.9958"
                                 y3="-0.6508"
                                 z3="-1.0977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.4290"
                                 y3="-0.4321"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="3.0444" y3="1.1862" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.4662"
                                 y3="-0.6213"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.8207"
                                 y3="-1.0843"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.5044"
                                 y3="1.0908"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.1054"
                                 y3="0.0822"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1542"
                                 y3="0.8384"
                                 z3="1.2079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.1552"
                                 y3="0.8389"
                                 z3="-1.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4546"
                                 y3="0.3341"
                                 z3="1.2085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.4558"
                                 y3="0.3346"
                                 z3="-1.2075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.8082"
                                 y3="0.6728"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.5270"
                                 y3="-1.4445"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.0031"
                                 y3="0.2460"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.6534"
                                 y3="1.0334"
                                 z3="2.1525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.6554"
                                 y3="1.0343"
                                 z3="-2.1531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.9296"
                                 y3="0.1494"
                                 z3="2.1687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.9314"
                                 y3="0.1505"
                                 z3="-2.1674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 4 Cl 2 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.02729999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H4Cl2N4O3/c10-7-12-8(11)14-9(13-7)18-6-3-1-5(2-4-6)15(16)17/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,18,16,1,2,9,8,7,6,4,5,3/E:(1,2)(3,4)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:22ClClOO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;;;s3;s6;s10;s10;s11s12;s11s13;s3s7s8;s1s8s9;s2s7s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7823769 0.1487668 0.1334062</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                            delimiter="|"
                            dictRef="x:label"
                            size="204">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">0.74385 1.22398 0.97506 1.00882 1.10649 0.89133 1.80411 1.78320 1.80082 0.22622 0.22796 0.22721 0.95200 0.68457 0.90129 0.91434 0.49849 0.91226 0.74385 1.22398 0.97504 1.00893 1.10631 0.89184 1.78465 1.80261 1.80082 0.22784 0.22634 0.22722 0.70322 0.93284 0.90122 0.52658 0.88365 0.91270 1.13220 0.85944 0.94146 0.88644 0.99519 1.19022 1.30024 0.11110 0.36179 0.44276 1.13268 0.85888 0.98598 0.92103 1.23817 1.06976 1.01153 0.38005 0.36346 0.23587 1.13268 0.85888 0.98597 0.92104 1.23820 1.07017 1.01114 0.38007 0.36367 0.23559 1.15952 0.83050 0.89796 0.58244 1.02254 0.98842 0.96226 0.19016 0.28845 0.04810 1.15969 0.83032 0.89168 0.71011 0.91936 1.14899 0.88964 -0.15109 0.23693 0.26996 1.15968 0.83031 0.89010 0.69918 1.13084 0.93881 0.89760 0.22462 -0.08448 0.29210 1.15973 0.83030 0.89389 0.69866 1.04939 1.01719 0.88351 0.05450 0.01035 0.27291 1.17436 0.81388 0.78192 0.28845 0.77691 0.81194 0.98091 -0.04233 0.13856 -0.14352 1.17428 0.81397 0.77058 0.30875 0.81011 0.84987 0.96737 -0.02786 0.17913 -0.24340 1.17433 0.81404 0.75377 0.53686 0.91189 0.79126 0.93824 0.07402 0.20846 0.12003 1.17433 0.81404 0.75378 0.53692 0.91182 0.79120 0.93826 0.07404 0.20852 0.12018 1.17436 0.81404 0.75709 0.54758 0.90865 0.76546 0.95478 0.11303 0.19087 0.11801 1.17436 0.81404 0.75711 0.54786 0.90867 0.76534 0.95480 0.11299 0.19089 0.11799 1.17435 0.81426 0.79311 0.21508 0.86821 0.86719 0.80783 0.03582 0.17129 0.17856 1.17432 0.81422 0.78678 0.44954 0.90496 0.87963 0.80092 0.23255 0.01200 0.21425 1.17432 0.81421 0.78417 0.45357 0.88352 0.90039 0.80169 0.03684 0.23149 0.21731 0.51378 0.22402 0.51383 0.22392 0.50927 0.19672 0.50929 0.19658</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9775 0.9996 0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1408</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.5897 -121.7803 -106.6687</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.0868 -0.0033 0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.5768 4.2326 19.3442 -7.0868 -0.0033 0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.9269 25.8580 0.0217 -69.0567 64.0640 -0.0002 -45.2855 23.3296 -0.0115 -0.0123</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8855.9933 -1264.3323 -386.4930 -44.5200 -0.1109 35.7654 -0.0401 0.0255 -0.1035 -1585.8311 -1393.6697 -286.5208 0.1027 0.0256 1.4545</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="2.544818"
                                 y3="-3.270849"
                                 z3="-0.001562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.758247"
                                 y3="1.031326"
                                 z3="-0.001139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.789988"
                                 y3="1.465264"
                                 z3="0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.192495"
                                 y3="-0.463562"
                                 z3="1.14138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.192666"
                                 y3="-0.462777"
                                 z3="-1.141033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.615397"
                                 y3="-0.287609"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.079301"
                                 y3="1.204958"
                                 z3="0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.626538"
                                 y3="-0.744698"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.029648"
                                 y3="-1.026929"
                                 z3="-0.000398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.54924"
                                 y3="0.940712"
                                 z3="0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.191403"
                                 y3="0.142233"
                                 z3="0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.195634"
                                 y3="0.751105"
                                 z3="1.23639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.195795"
                                 y3="0.751738"
                                 z3="-1.235896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.542558"
                                 y3="0.341302"
                                 z3="1.238555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.54272"
                                 y3="0.341943"
                                 z3="-1.238109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.854236"
                                 y3="0.602026"
                                 z3="0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.756003"
                                 y3="-1.489335"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.108047"
                                 y3="0.332167"
                                 z3="0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.654987"
                                 y3="0.926136"
                                 z3="2.170469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.655256"
                                 y3="0.927247"
                                 z3="-2.169948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.09414"
                                 y3="0.177034"
                                 z3="2.167329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.094435"
                                 y3="0.178169"
                                 z3="-2.166892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 4 Cl 2 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.02729999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H4Cl2N4O3/c10-7-12-8(11)14-9(13-7)18-6-3-1-5(2-4-6)15(16)17/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,18,16,1,2,9,8,7,6,4,5,3/E:(1,2)(3,4)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:22ClClOO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;;;s3;s6;s10;s10;s11s12;s11s13;s3s7s8;s1s8s9;s2s7s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.369808 0.000000 5.050762 4.987174 0.000000 8.309825 11.111201 6.388475 0.000000 8.309773 11.110995 6.388432 2.282413 0.000000 7.756830 10.457155 5.682495 1.290859 1.290858 0.000000 4.507607 2.684567 2.304065 8.515210 8.515237 7.838121 0.000000 2.687876 4.497253 2.362996 6.919601 6.919761 6.258649 2.431395 0.000000 2.690706 2.687837 4.087349 9.309617 9.309694 8.676601 2.425794 2.419627 0.000000 5.225940 6.308138 1.438293 4.983370 4.983344 4.247636 3.638150 2.752202 4.983757 0.000000 6.674830 8.993705 4.195460 2.381937 2.381918 1.487456 6.360119 4.898898 7.315088 2.760180 0.000000 5.630242 7.068696 2.445551 4.178438 4.806445 3.781785 4.473158 3.425000 5.656379 1.407769 2.425274 0.000000 5.630006 7.068344 2.445517 4.806455 4.178400 3.781777 4.473238 3.425265 5.656444 1.407767 2.425265 2.472286 0.000000 6.361361 8.421184 3.728607 2.771176 3.651309 2.495144 5.821052 4.482706 6.826489 2.421983 1.412135 1.407887 2.846952 0.000000 6.361160 8.420890 3.728588 3.651317 2.771140 2.495138 5.821117 4.482915 6.826548 2.421988 1.412130 2.846963 1.407886 2.476664 0.000000 3.933963 3.927544 1.370330 7.217638 7.217683 6.530514 1.365397 1.365838 2.717703 2.427222 5.066546 3.294270 3.294378 4.575304 4.575387 0.000000 1.793988 3.920102 3.548926 8.095274 8.095508 7.468714 2.713621 1.352840 1.354987 4.102410 6.167143 4.707818 4.708151 5.741069 5.741349 2.277493 0.000000 3.927520 1.792201 3.506198 9.404025 9.404121 8.745434 1.349104 2.705093 1.361356 4.696877 7.301921 5.461945 5.462104 6.764931 6.765062 2.269909 2.268456 0.000000 5.707114 6.771744 2.662402 4.855848 5.786679 4.676338 4.328115 3.564795 5.520229 2.172840 3.428983 1.093361 3.453434 2.184815 3.939952 3.333393 4.709572 5.267789 0.000000 5.706696 6.771084 2.662335 5.786691 4.855814 4.676334 4.328246 3.565231 5.520333 2.172830 3.428977 3.453430 1.093362 3.939941 2.184817 3.333567 4.710145 5.268062 4.340417 0.000000 6.956280 9.154061 4.630566 2.421989 3.969689 2.688235 6.623014 5.275556 7.543005 3.428694 2.169579 2.191011 3.939028 1.092634 3.453733 5.418827 6.457403 7.522782 2.551594 5.032191 0.000000 6.955972 9.153598 4.630544 3.969678 2.421936 2.688219 6.623122 5.275879 7.543111 3.428703 2.169570 3.939040 2.191021 3.453731 1.092635 5.418958 6.457852 7.522999 5.032203 2.551612 4.334222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7392390 0.1375991 0.1236163</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= 191 191 191 191 191 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 7750 NPrTT= 39728 LenC2= 6342 LenP2D= 20635.</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= 204 RedAO= T EigKep= 5.57D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 187 188 188 188 188 MxSgAt= 22 MxSgA2= 22.</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">-1708.46235961468</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.40297665381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059382960877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.84851720705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.445540553239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.85741717041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008899963364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87809910499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020681934578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87923976155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001140656560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87937256047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132798925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87938390071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011340234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87938715901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003258301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87945080972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063650710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87944808626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002723463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87945128834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003202083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87945120856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000079779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87945144374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87945144893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87945144935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.87945144938</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">-1708.87945144935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1708.87945145</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.704371175518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.900532980415e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.051373795988e+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=223077855.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145890 IEndB=      145890 NGot=   939524096 MDV=   720753702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753702 LenY=   720711645</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.17143676e+00 3.93287569e-01 2.29920530e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">17 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007872596 -0.040245062 0.000000284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037711449 0.012793655 0.000018638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046890351 0.019059809 -0.000057688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016744626 -0.006559167 0.048225788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016783536 -0.006473218 -0.048214368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004313620 -0.001876908 0.000085427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002036798 0.013425240 0.000007746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005055983 -0.011447293 0.000012975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006984490 -0.009532030 0.000057825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035076432 -0.014815220 -0.000059665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023488663 0.008959959 -0.000171517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000866473 0.002111840 0.008958162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755513 0.002087588 -0.008732798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001886408 0.001901183 0.017265590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002217026 0.002046905 -0.017213433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020503552 0.019807980 0.000053235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001479706 0.009951038 -0.000076109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012591307 0.001373709 -0.000058804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003594778 0.001193257 0.003709647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003630305 0.001203442 -0.003786572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006267366 -0.002470544 0.000773895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006332942 -0.002496163 -0.000798257</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048225788</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015429813</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">-1708.89834468690</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90030599487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001961307968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90032283795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016843082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90032212362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000714329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90033350650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011382880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90043431373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100807234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90043454441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90043310271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001441705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90043464459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001541881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90043477087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90043477491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90043477508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90043477515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90043477509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-1708.90043478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.703080787122e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.823050400810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.013539253452e+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=223077855.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145890 IEndB=      145890 NGot=   939524096 MDV=   720753702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753702 LenY=   720711645</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=  20910 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="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-100.748803 -100.746816 -18.871791 -18.816763 -18.816754 -14.227660 -14.076475 -14.074296 -14.073825 -10.098577 -10.081448 -10.080008 -10.025754 -9.999142 -9.965139 -9.965112 -9.963697 -9.963681 -9.227682 -9.225700 -7.053939 -7.051974 -7.040270 -7.038306 -7.038241 -7.036221 -1.125935 -1.074167 -1.011792 -0.971005 -0.914375 -0.897675 -0.844491 -0.816472 -0.811685 -0.770094 -0.737865 -0.698229 -0.652035 -0.642119 -0.613817 -0.589585 -0.572442 -0.551175 -0.510959 -0.495718 -0.484922 -0.476181 -0.474704 -0.448901 -0.448270 -0.443182 -0.433704 -0.426808 -0.404834 -0.396625 -0.387139 -0.369695 -0.364571 -0.364474 -0.313834 -0.311781 -0.305899 -0.299832 -0.298254 -0.287451 -0.284804 -0.279333 -0.274921 -0.272609 -0.271904 -0.254361 -0.155528 -0.133672 -0.124380 -0.090414 -0.073979 -0.063277 -0.029593 0.003855 0.022005 0.039466 0.049425 0.079062 0.099653 0.105615 0.123707 0.126324 0.135688 0.141717 0.149270 0.159834 0.169484 0.181385 0.199970 0.200761 0.206110 0.219112 0.228890 0.245118 0.257869 0.276767 0.288620 0.291262 0.291983 0.300766 0.303731 0.313316 0.313890 0.321863 0.327609 0.338617 0.340031 0.350963 0.356411 0.369020 0.372050 0.379865 0.386989 0.402157 0.431557 0.433768 0.438694 0.458447 0.486091 0.504913 0.516774 0.522847 0.527951 0.540440 0.542587 0.553525 0.558971 0.570154 0.575728 0.594122 0.603982 0.611526 0.630391 0.646462 0.655765 0.667476 0.674128 0.675891 0.681877 0.687795 0.692164 0.697566 0.711621 0.735121 0.737613 0.756872 0.788431 0.811274 0.813271 0.862335 0.872990 0.879385 0.894841 0.913501 0.956077 0.961451 1.002517 1.008352 1.011311 1.106333 1.159237 1.177003 1.204753 1.294288 1.304244 1.331081 1.359254 1.395814 1.423456 1.527150 1.729087 1.734332 5.827831 5.840475 5.848228 5.857586 5.862150 5.868328 8.729911 8.847695 22.229052 22.322925 22.358399 22.365776 22.464438 22.522760 22.569810 22.648234 22.717310 31.326333 31.412746 31.442013 31.462911 41.430912 41.496083 41.538614 217.625820 217.762140</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">137.016751 137.016758 29.114525 29.115887 29.117656 22.046837 22.044549 22.044908 22.044578 15.957027 15.956927 15.956791 15.956565 15.954809 15.953007 15.955844 15.953441 15.955125 21.398248 21.398225 20.478319 20.478270 20.497109 20.497086 20.499379 20.499422 2.498451 2.412256 1.977681 2.818725 2.149028 2.191745 1.619784 2.757722 2.863044 1.925791 1.642267 2.073920 2.352427 2.243994 1.510089 1.920603 1.923172 1.497241 2.399430 1.435622 1.704648 1.521135 2.172759 1.383275 2.315707 2.060422 1.198787 1.941840 1.675135 1.683994 1.573275 2.179865 1.623081 1.421493 2.345586 2.359726 2.436897 2.252601 2.198631 1.882857 1.772271 1.774330 2.082327 2.387470 1.879981 2.591263 2.461621 2.020262 2.120033 1.447288 2.168143 2.938593 3.033314 2.431948 2.413187 2.827576 2.041885 2.130871 1.667470 1.353417 2.330328 1.530144 2.030212 1.939734 2.392732 2.020826 1.754998 1.667103 1.720167 1.659244 2.491175 2.092494 1.622145 1.569228 1.271673 1.509902 1.382177 1.848799 1.510713 1.561231 1.435124 1.758478 1.847499 1.694350 2.730569 1.613327 1.823171 2.937174 2.014471 2.409803 1.826175 1.982929 2.182352 1.940104 3.575288 2.076903 2.091718 1.982795 3.951990 2.042450 2.111911 2.624903 2.531872 2.405541 2.297605 2.174488 2.653118 2.835920 2.601144 2.851290 2.221116 2.075365 2.501601 2.877548 2.452536 2.548641 3.010488 2.632871 2.827064 2.338050 2.997154 2.571769 2.339562 2.511751 2.304991 2.557175 2.576251 2.253645 2.583435 2.568987 2.703272 2.700809 2.791446 2.541579 2.783166 3.180139 2.938360 3.037741 2.931312 3.951127 2.528231 3.304631 2.859661 3.939378 2.673242 4.050348 4.040964 4.085119 3.093568 4.823215 5.359100 5.409656 16.515817 16.514269 16.514951 16.576912 16.519055 16.575141 34.840617 34.907841 57.406431 57.394501 57.400956 57.400436 57.406592 57.407130 57.394840 57.397248 57.383780 80.066704 80.075413 80.070494 80.069450 105.851836 105.842021 105.838559 561.877573 562.027041</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.703080787122D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1076S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 12:34:42 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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl O O O N N N N C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.118005 0.120346 -0.220850 -0.197416 -0.197420 0.029640 0.094425 0.021248 0.129574 0.418921 0.397224 -0.322907 -0.323089 -0.343878 -0.344037 0.074306 -0.269184 -0.297506 0.262204 0.262252 0.294016 0.294126</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="67">-14.22766 -14.07648 -14.07430 -14.07383 -10.09858 -10.08145 -10.08001 -10.02575 -9.99914 -9.96514 -9.96511 -9.96370 -9.96368 -9.22768 -9.22570 -7.05394 -7.05197 -7.04027 -7.03831 -7.03824 -7.03622 -1.12594 -1.07417 -1.01179 -0.97101 -0.91438 -0.89767 -0.84449 -0.81647 -0.81169 -0.77009 -0.73787 -0.69823 -0.65204 -0.64212 -0.61382 -0.58959 -0.57244 -0.55117 -0.51096 -0.49572 -0.48492 -0.47618 -0.47470 -0.44890 -0.44827 -0.44318 -0.43370 -0.42681 -0.40483 -0.39662 -0.38714 -0.36969 -0.36457 -0.36447 -0.31383 -0.31178 -0.30590 -0.29983 -0.29825 -0.28745 -0.28480 -0.27933 -0.27492 -0.27261 -0.27190 -0.25436</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.15553 -0.13367 -0.12438 -0.09041 -0.07398 -0.06328 -0.02959 0.00386 0.02200 0.03947 0.04942 0.07906 0.09965 0.10561 0.12371 0.12632 0.13569 0.14172 0.14927 0.15983 0.16948 0.18138 0.19997 0.20076 0.20611 0.21911 0.22889 0.24512 0.25787 0.27677 0.28862 0.29126 0.29198 0.30077 0.30373 0.31332 0.31389 0.32186 0.32761 0.33862 0.34003 0.35096 0.35641 0.36902 0.37205 0.37986 0.38699 0.40216 0.43156 0.43377 0.43869 0.45845 0.48609 0.50491 0.51677 0.52285 0.52795 0.54044 0.54259 0.55352 0.55897 0.57015 0.57573 0.59412 0.60398 0.61153 0.63039 0.64646 0.65576 0.66748 0.67413 0.67589 0.68188 0.68779 0.69216 0.69757 0.71162 0.73512 0.73761 0.75687 0.78843 0.81127 0.81327 0.86234 0.87299 0.87938 0.89484 0.91350 0.95608 0.96145 1.00252 1.00835 1.01131 1.10633 1.15924 1.17700 1.20475 1.29429 1.30424 1.33108 1.35925 1.39581 1.42346 1.52715 1.72909 1.73433 5.82783 5.84048 5.84823 5.85759 5.86215 5.86833 8.72991 8.84770 22.22905 22.32293 22.35840 22.36578 22.46444 22.52276 22.56981 22.64823 22.71731 31.32633 31.41275 31.44201 31.46291 41.43091 41.49608 41.53861 217.62582 217.76214</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-100.74880 -100.74682 -18.87179 -18.81676 -18.81675 -14.22766 -14.07648 -14.07430 -14.07383 -10.09858 -10.08145 -10.08001 -10.02575 -9.99914 -9.96514 -9.96511 -9.96370 -9.96368 -9.22768 -9.22570 -7.05394 -7.05197 -7.04027 -7.03831 -7.03824 -7.03622 -1.12594 -1.07417 -1.01179 -0.97101 -0.91438 -0.89767 -0.84449 -0.81647 -0.81169 -0.77009 -0.73787 -0.69823 -0.65204 -0.64212 -0.61382 -0.58959 -0.57244 -0.55117 -0.51096 -0.49572 -0.48492 -0.47618 -0.47470 -0.44890 -0.44827 -0.44318 -0.43370 -0.42681 -0.40483 -0.39662 -0.38714 -0.36969 -0.36457 -0.36447 -0.31383 -0.31178 -0.30590 -0.29983 -0.29825 -0.28745 -0.28480 -0.27933 -0.27492 -0.27261 -0.27190 -0.25436 -0.15553 -0.13367 -0.12438 -0.09041 -0.07398 -0.06328 -0.02959 0.00386 0.02200 0.03947 0.04942 0.07906 0.09965 0.10561 0.12371 0.12632 0.13569 0.14172 0.14927 0.15983 0.16948 0.18138 0.19997 0.20076 0.20611 0.21911 0.22889 0.24512 0.25787 0.27677 0.28862 0.29126 0.29198 0.30077 0.30373 0.31332 0.31389 0.32186 0.32761 0.33862 0.34003 0.35096 0.35641 0.36902 0.37205 0.37986 0.38699 0.40216 0.43156 0.43377 0.43869 0.45845 0.48609 0.50491 0.51677 0.52285 0.52795 0.54044 0.54259 0.55352 0.55897 0.57015 0.57573 0.59412 0.60398 0.61153 0.63039 0.64646 0.65576 0.66748 0.67413 0.67589 0.68188 0.68779 0.69216 0.69757 0.71162 0.73512 0.73761 0.75687 0.78843 0.81127 0.81327 0.86234 0.87299 0.87938 0.89484 0.91350 0.95608 0.96145 1.00252 1.00835 1.01131 1.10633 1.15924 1.17700 1.20475 1.29429 1.30424 1.33108 1.35925 1.39581 1.42346 1.52715 1.72909 1.73433 5.82783 5.84048 5.84823 5.85759 5.86215 5.86833 8.72991 8.84770 22.22905 22.32293 22.35840 22.36578 22.46444 22.52276 22.56981 22.64823 22.71731 31.32633 31.41275 31.44201 31.46291 41.43091 41.49608 41.53861 217.62582 217.76214</array>
                        <matrix cols="204"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  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">13  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">14  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">15  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">16  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">17  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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">0.74387 1.22396 0.97534 1.00917 1.10581 0.90177 1.80429 1.78120 1.80124 0.22657 0.22866 0.22749 0.95001 0.65199 0.90303 0.93984 0.52429 0.93459 0.74387 1.22396 0.97531 1.00926 1.10563 0.90215 1.78447 1.80105 1.80122 0.22834 0.22685 0.22749 0.69452 0.90835 0.90265 0.58049 0.87989 0.93393 1.13229 0.85936 0.94606 0.90263 0.97729 1.18375 1.28799 0.13819 0.36622 0.44338 1.13277 0.85881 0.99256 0.93074 1.25185 1.05557 0.97584 0.39278 0.37012 0.23788 1.13277 0.85881 0.99256 0.93074 1.25179 1.05566 0.97582 0.39275 0.37016 0.23786 1.15967 0.83046 0.89518 0.64624 1.00053 0.96454 0.94223 0.18980 0.30090 0.04517 1.15975 0.83028 0.89370 0.72579 0.90292 1.14791 0.88323 -0.15522 0.25294 0.27623 1.15972 0.83031 0.88947 0.71630 1.11494 0.93492 0.89339 0.20526 -0.06424 0.29676 1.15978 0.83028 0.89523 0.71613 1.06124 0.98673 0.87982 0.08580 -0.02434 0.27872 1.17449 0.81393 0.77959 0.34169 0.73750 0.80964 0.96994 -0.05735 0.15526 -0.15352 1.17441 0.81401 0.76968 0.36553 0.77790 0.83671 0.95604 -0.04642 0.19829 -0.24079 1.17436 0.81408 0.75370 0.55463 0.91044 0.78168 0.93259 0.06686 0.21626 0.11225 1.17436 0.81408 0.75370 0.55464 0.91044 0.78169 0.93259 0.06684 0.21628 0.11225 1.17439 0.81406 0.75744 0.55957 0.91174 0.75308 0.94675 0.10195 0.19971 0.11102 1.17439 0.81406 0.75744 0.55957 0.91175 0.75307 0.94676 0.10196 0.19969 0.11102 1.17441 0.81428 0.79411 0.23239 0.85351 0.86451 0.79876 0.03399 0.17013 0.18240 1.17443 0.81427 0.77897 0.49034 0.88916 0.84983 0.78687 0.23342 0.00295 0.21445 1.17443 0.81425 0.77703 0.49365 0.85886 0.88021 0.78685 0.04993 0.21016 0.21727 0.50886 0.22491 0.50886 0.22491 0.50478 0.20069 0.50478 0.20069</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl O O O N N N N C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.066887 0.070573 -0.237164 -0.198912 -0.198914 0.025274 0.082470 0.023165 0.130587 0.428825 0.394642 -0.316863 -0.316874 -0.329706 -0.329706 0.081502 -0.234672 -0.262643 0.266228 0.266233 0.294534 0.294536</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">6.82068984e-01 3.96131454e-01 2.71162368e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7336 1.0069 0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0048</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-152.9728 -122.7741 -106.6976</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1882 0.0030 -0.0027</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-25.4913 4.7074 20.7839 -5.1882 0.0030 -0.0027</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.5765 24.0680 0.0637 -77.5267 54.8517 0.0230 -53.4027 21.6075 0.0063 -0.0116</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9758.8642 -1329.3849 -400.2257 60.0755 0.4529 83.5048 -0.0859 0.4599 -0.1383 -1690.9976 -1507.5870 -301.3732 -0.0637 0.1449 20.8332</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">-1708.9004348</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.575E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.275E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-18.9521699,3.4998206,15.4523493,-3.8572828,0.002206,-0.0020313</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H4Cl2N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.682069 0.3961315 0.0002712</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="2.54481785"
                        y3="-3.27084878"
                        z3="-0.00156174">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000099762 0.000626244 0.000035436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000585605 -0.000288644 0.000031052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000420306 0.000120394 -0.000005102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000433701 0.000256947 -0.000593223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000430153 0.000254649 0.000592440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000457726 -0.000527068 -0.000001169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000422965 -0.000394381 0.000024756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000198504 0.000569402 0.000035336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000141590 -0.000041112 0.000093346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000379742 0.000282705 -0.000001493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000700839 -0.000103649 0.000005139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000027952 -0.000058026 0.000042971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028719 -0.000057688 -0.000045480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000072988 -0.000032784 -0.000284873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000073524 -0.000032118 0.000282913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000351482 -0.000325312 0.000036361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000074846 -0.001034104 -0.000135168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000931286 0.000630542 -0.000113606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000077977 0.000023520 0.000059880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000078358 0.000023670 -0.000059583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000168435 0.000053283 0.000136262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000170333 0.000053528 -0.000136193</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.75824712"
                        y3="1.0313259"
                        z3="-0.0011393"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.7899879"
                        y3="1.46526406"
                        z3="0.00026758"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.19249516"
                        y3="-0.463562"
                        z3="1.14138039"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.19266639"
                        y3="-0.46277688"
                        z3="-1.14103296"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.61539743"
                        y3="-0.2876091"
                        z3="0.00019027"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.07930111"
                        y3="1.2049577"
                        z3="0.00023105"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.62653768"
                        y3="-0.7446983"
                        z3="0.00004884"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.02964788"
                        y3="-1.02692921"
                        z3="-0.00039834"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.54924017"
                        y3="0.94071227"
                        z3="0.00025233"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.19140283"
                        y3="0.14223296"
                        z3="0.00021122"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.19563433"
                        y3="0.7511055"
                        z3="1.23639024"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.19579464"
                        y3="0.75173788"
                        z3="-1.23589596"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.54255763"
                        y3="0.34130176"
                        z3="1.23855523"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5427197"
                        y3="0.34194281"
                        z3="-1.23810908"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.85423634"
                        y3="0.60202602"
                        z3="0.0001554"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.75600325"
                        y3="-1.48933545"
                        z3="0.00005233"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.10804711"
                        y3="0.3321671"
                        z3="0.00014534"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.65498706"
                        y3="0.92613612"
                        z3="2.17046861"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.65525584"
                        y3="0.92724732"
                        z3="-2.16994824"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.09413982"
                        y3="0.1770338"
                        z3="2.16732924"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.09443523"
                        y3="0.17816852"
                        z3="-2.16689244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.02729999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H4Cl2N4O3/c10-7-12-8(11)14-9(13-7)18-6-3-1-5(2-4-6)15(16)17/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,18,16,1,2,9,8,7,6,4,5,3/E:(1,2)(3,4)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:22ClClOO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;;;s3;s6;s10;s10;s11s12;s11s13;s3s7s8;s1s8s9;s2s7s9;s12;s13;s14;s15;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035630</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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H4Cl2N4O3)]</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="2.54482"
                        y3="-3.27085"
                        z3="-0.00156"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.75825"
                        y3="1.03133"
                        z3="-0.00114"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.78999"
                        y3="1.46526"
                        z3="0.00027"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.1925"
                        y3="-0.46356"
                        z3="1.14138"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.19267"
                        y3="-0.46278"
                        z3="-1.14103"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.6154"
                        y3="-0.28761"
                        z3="0.00019"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.0793"
                        y3="1.20496"
                        z3="0.00023"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.62654"
                        y3="-0.7447"
                        z3="0.00005"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.02965"
                        y3="-1.02693"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.54924"
                        y3="0.94071"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1914"
                        y3="0.14223"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.19563"
                        y3="0.75111"
                        z3="1.23639"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1958"
                        y3="0.75174"
                        z3="-1.2359"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.54256"
                        y3="0.3413"
                        z3="1.23856"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.54272"
                        y3="0.34194"
                        z3="-1.23811"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.85424"
                        y3="0.60203"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.7560"
                        y3="-1.48934"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.10805"
                        y3="0.33217"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.65499"
                        y3="0.92614"
                        z3="2.17047"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.65526"
                        y3="0.92725"
                        z3="-2.16995"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.09414"
                        y3="0.17703"
                        z3="2.16733"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.09443"
                        y3="0.17817"
                        z3="-2.16689"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 4 Cl 2 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.02729999999985</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/C9H4Cl2N4O3/c10-7-12-8(11)14-9(13-7)18-6-3-1-5(2-4-6)15(16)17/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,18,16,1,2,9,8,7,6,4,5,3/E:(1,2)(3,4)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:22ClClOO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;;;s3;s6;s10;s10;s11s12;s11s13;s3s7s8;s1s8s9;s2s7s9;s12;s13;s14;s15;/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-17182.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=000035630-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035630</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001032 0.000328 0.008919 0.003575</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.940777e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1397.5299643296</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="2.544818"
                                 y3="-3.270849"
                                 z3="-0.001562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.758247"
                                 y3="1.031326"
                                 z3="-0.001139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.789988"
                                 y3="1.465264"
                                 z3="0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.192495"
                                 y3="-0.463562"
                                 z3="1.14138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.192666"
                                 y3="-0.462777"
                                 z3="-1.141033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.615397"
                                 y3="-0.287609"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.079301"
                                 y3="1.204958"
                                 z3="0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.626538"
                                 y3="-0.744698"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.029648"
                                 y3="-1.026929"
                                 z3="-0.000398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.54924"
                                 y3="0.940712"
                                 z3="0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.191403"
                                 y3="0.142233"
                                 z3="0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.195634"
                                 y3="0.751105"
                                 z3="1.23639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.195795"
                                 y3="0.751738"
                                 z3="-1.235896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.542558"
                                 y3="0.341302"
                                 z3="1.238555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.54272"
                                 y3="0.341943"
                                 z3="-1.238109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.854236"
                                 y3="0.602026"
                                 z3="0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.756003"
                                 y3="-1.489335"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.108047"
                                 y3="0.332167"
                                 z3="0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.654987"
                                 y3="0.926136"
                                 z3="2.170469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.655256"
                                 y3="0.927247"
                                 z3="-2.169948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.09414"
                                 y3="0.177034"
                                 z3="2.167329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.094435"
                                 y3="0.178169"
                                 z3="-2.166892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 4 Cl 2 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.02729999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H4Cl2N4O3/c10-7-12-8(11)14-9(13-7)18-6-3-1-5(2-4-6)15(16)17/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,18,16,1,2,9,8,7,6,4,5,3/E:(1,2)(3,4)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:22ClClOO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;;;s3;s6;s10;s10;s11s12;s11s13;s3s7s8;s1s8s9;s2s7s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.369808 0.000000 5.050762 4.987174 0.000000 8.309825 11.111201 6.388475 0.000000 8.309773 11.110994 6.388432 2.282413 0.000000 7.756829 10.457155 5.682495 1.290859 1.290858 0.000000 4.507607 2.684567 2.304065 8.515209 8.515237 7.838121 0.000000 2.687876 4.497253 2.362996 6.919602 6.919761 6.258649 2.431394 0.000000 2.690706 2.687837 4.087349 9.309617 9.309693 8.676601 2.425795 2.419626 0.000000 5.225940 6.308138 1.438293 4.983370 4.983344 4.247635 3.638150 2.752202 4.983756 0.000000 6.674831 8.993705 4.195460 2.381937 2.381917 1.487455 6.360119 4.898898 7.315088 2.760180 0.000000 5.630242 7.068696 2.445550 4.178438 4.806445 3.781785 4.473158 3.424999 5.656379 1.407769 2.425275 0.000000 5.630006 7.068345 2.445517 4.806455 4.178400 3.781776 4.473239 3.425266 5.656445 1.407766 2.425265 2.472286 0.000000 6.361361 8.421184 3.728607 2.771176 3.651309 2.495143 5.821052 4.482706 6.826489 2.421983 1.412135 1.407888 2.846952 0.000000 6.361160 8.420891 3.728588 3.651317 2.771139 2.495137 5.821117 4.482916 6.826548 2.421988 1.412130 2.846963 1.407886 2.476664 0.000000 3.933963 3.927544 1.370330 7.217637 7.217683 6.530513 1.365398 1.365837 2.717703 2.427222 5.066545 3.294269 3.294378 4.575304 4.575387 0.000000 1.793988 3.920102 3.548925 8.095274 8.095507 7.468714 2.713621 1.352840 1.354987 4.102409 6.167143 4.707817 4.708151 5.741069 5.741349 2.277493 0.000000 3.927520 1.792201 3.506198 9.404025 9.404121 8.745433 1.349104 2.705092 1.361355 4.696877 7.301921 5.461945 5.462104 6.764931 6.765062 2.269909 2.268456 0.000000 5.707114 6.771744 2.662402 4.855848 5.786679 4.676338 4.328115 3.564795 5.520229 2.172841 3.428984 1.093361 3.453435 2.184816 3.939952 3.333393 4.709571 5.267789 0.000000 5.706696 6.771085 2.662335 5.786690 4.855813 4.676333 4.328246 3.565231 5.520333 2.172830 3.428976 3.453429 1.093361 3.939941 2.184817 3.333567 4.710144 5.268062 4.340417 0.000000 6.956280 9.154061 4.630566 2.421988 3.969689 2.688235 6.623014 5.275556 7.543005 3.428694 2.169579 2.191011 3.939028 1.092633 3.453732 5.418827 6.457403 7.522782 2.551594 5.032191 0.000000 6.955973 9.153597 4.630544 3.969677 2.421936 2.688219 6.623121 5.275879 7.543111 3.428703 2.169569 3.939039 2.191020 3.453730 1.092634 5.418957 6.457851 7.522999 5.032202 2.551612 4.334221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H4Cl2N4O3</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="2.102606"
                                 y3="3.090499"
                                 z3="0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.247753"
                                 y3="-1.261844"
                                 z3="0.000654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.273266"
                                 y3="-1.617336"
                                 z3="-0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.678171"
                                 y3="0.405352"
                                 z3="-1.141028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.67809"
                                 y3="0.405155"
                                 z3="1.141385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.103789"
                                 y3="0.220608"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.566401"
                                 y3="-1.393185"
                                 z3="-0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.144581"
                                 y3="0.579151"
                                 z3="-0.000531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.551846"
                                 y3="0.82343"
                                 z3="-0.000425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.057519"
                                 y3="-1.071718"
                                 z3="-0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.686754"
                                 y3="-0.231649"
                                 z3="0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.700984"
                                 y3="-0.872253"
                                 z3="-1.236171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.700869"
                                 y3="-0.87225"
                                 z3="1.236115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.041274"
                                 y3="-0.441249"
                                 z3="-1.238292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.04116"
                                 y3="-0.441253"
                                 z3="1.238372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.351002"
                                 y3="-0.770998"
                                 z3="-0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.285655"
                                 y3="1.305874"
                                 z3="-0.000852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.60879"
                                 y3="-0.536734"
                                 z3="-0.000626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.163274"
                                 y3="-1.056032"
                                 z3="-2.170265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.163058"
                                 y3="-1.056027"
                                 z3="2.170152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.590303"
                                 y3="-0.268536"
                                 z3="-2.167046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.590115"
                                 y3="-0.268556"
                                 z3="2.167175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 4 Cl 2 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.02729999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H4Cl2N4O3/c10-7-12-8(11)14-9(13-7)18-6-3-1-5(2-4-6)15(16)17/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,18,16,1,2,9,8,7,6,4,5,3/E:(1,2)(3,4)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:22ClClOO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;;;s3;s6;s10;s10;s11s12;s11s13;s3s7s8;s1s8s9;s2s7s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7392390 0.1375991 0.1236163</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= 7750 NPrTT= 39728 LenC2= 6342 LenP2D= 20635.</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= 204 RedAO= T EigKep= 5.57D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 188 188 188 188 188 MxSgAt= 22 MxSgA2= 22.</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">-1708.47421098657</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.34859601802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.125614968558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.86539009521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.516794077193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.86761641201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002226316798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.89844955600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030833143993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.89996688293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001517326925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90026332057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000296437642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90030658875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043268187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90031306719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006478437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90044129109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128223902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90043583553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005455565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90044187335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006037825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90044161991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000253443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90044195552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90044196211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90044196256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90044196260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.90044196263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1708.90044196</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.703080753019e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.823050445608e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.013539286296e+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=223078183.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146218 IEndB=      146218 NGot=   939524096 MDV=   720753374</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753374 LenY=   720711317</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=  20910 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523668 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=222938910.</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= 20910 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 1.38D-14 1.45D-09 XBig12= 5.32D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 1.38D-14 1.45D-09 XBig12= 6.05D+02 5.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 1.38D-14 1.45D-09 XBig12= 1.34D+00 2.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 1.38D-14 1.45D-09 XBig12= 2.99D-03 6.91D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.38D-14 1.45D-09 XBig12= 1.87D-06 1.68D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 1.38D-14 1.45D-09 XBig12= 4.03D-10 2.38D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 1.38D-14 1.45D-09 XBig12= 1.38D-13 6.20D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.38D-14 1.45D-09 XBig12= 1.63D-16 1.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 361 with 69 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 163.82 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">250.302 -24.988 128.805 0.009 0.002 112.345</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">432.048 -64.779 265.973 0.023 -0.002 288.684</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">PT1204.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 12:40:01 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-100.74880 -100.74682 -18.87179 -18.81676 -18.81675 -14.22766 -14.07648 -14.07430 -14.07382 -10.09858 -10.08145 -10.08001 -10.02575 -9.99914 -9.96514 -9.96511 -9.96370 -9.96368 -9.22768 -9.22570 -7.05394 -7.05197 -7.04027 -7.03831 -7.03824 -7.03622 -1.12594 -1.07417 -1.01179 -0.97100 -0.91438 -0.89768 -0.84449 -0.81647 -0.81169 -0.77009 -0.73786 -0.69823 -0.65204 -0.64212 -0.61382 -0.58959 -0.57244 -0.55118 -0.51096 -0.49572 -0.48492 -0.47618 -0.47471 -0.44890 -0.44827 -0.44318 -0.43370 -0.42681 -0.40483 -0.39662 -0.38714 -0.36970 -0.36457 -0.36447 -0.31383 -0.31178 -0.30590 -0.29983 -0.29825 -0.28745 -0.28481 -0.27933 -0.27492 -0.27261 -0.27190 -0.25436</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.15553 -0.13367 -0.12438 -0.09041 -0.07398 -0.06328 -0.02959 0.00386 0.02200 0.03947 0.04942 0.07906 0.09965 0.10561 0.12371 0.12632 0.13569 0.14172 0.14926 0.15983 0.16948 0.18139 0.19998 0.20076 0.20610 0.21912 0.22889 0.24512 0.25786 0.27676 0.28862 0.29126 0.29198 0.30077 0.30373 0.31331 0.31389 0.32187 0.32761 0.33862 0.34002 0.35096 0.35641 0.36902 0.37204 0.37986 0.38699 0.40215 0.43156 0.43377 0.43869 0.45844 0.48609 0.50491 0.51677 0.52285 0.52795 0.54044 0.54259 0.55353 0.55897 0.57015 0.57573 0.59412 0.60398 0.61154 0.63039 0.64646 0.65577 0.66748 0.67413 0.67588 0.68188 0.68780 0.69217 0.69757 0.71162 0.73512 0.73762 0.75688 0.78843 0.81128 0.81327 0.86234 0.87299 0.87939 0.89484 0.91350 0.95608 0.96145 1.00253 1.00835 1.01132 1.10633 1.15924 1.17700 1.20475 1.29430 1.30425 1.33108 1.35926 1.39581 1.42346 1.52715 1.72909 1.73433 5.82783 5.84048 5.84823 5.85759 5.86216 5.86833 8.72991 8.84769 22.22905 22.32292 22.35840 22.36577 22.46444 22.52276 22.56981 22.64823 22.71731 31.32633 31.41274 31.44201 31.46291 41.43091 41.49608 41.53861 217.62582 217.76214</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl O O O N N N N C C C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.066884 0.070585 -0.237142 -0.198913 -0.198915 0.025266 0.082461 0.023186 0.130586 0.428756 0.394684 -0.316844 -0.316854 -0.329721 -0.329720 0.081475 -0.234646 -0.262671 0.266230 0.266234 0.294538 0.294541</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl O O O N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.066884 0.070585 -0.237142 -0.198913 -0.198915 0.025266 0.082461 0.023186 0.130586 0.428756 0.394684 -0.050614 -0.050619 -0.035182 -0.035180 0.081475 -0.234646 -0.262671</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">6.75796088e-01 -4.06896500e-01 -2.44732693e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.50301756e+02 -2.49879995e+01 1.28805197e+02 9.49283701e-03 1.98459682e-03 1.12345013e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-25.1946 -6.5455 -0.0015 -0.0012 -0.0008 2.3179 4.4225 25.5235 32.1463</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">-25.1506 25.2794 32.1296 67.0832 110.8279 136.4440 157.5129 162.4427 172.9966 210.8360 223.4253 283.3524 369.2079 385.9383 388.1071 411.3523 430.8065 469.3236 482.0890 508.0127 610.0677 622.0645 625.4957 638.9099 661.5415 666.3585 732.4864 750.8993 787.1059 793.8919 813.4418 834.3888 866.1870 878.4778 937.8794 981.7303 989.0045 1000.8700 1087.3207 1101.3308 1151.3115 1174.2847 1180.9616 1201.9008 1217.5891 1235.5834 1283.1137 1354.3425 1365.4485 1402.9674 1415.4721 1419.1795 1446.6413 1472.5187 1601.1528 1609.6646 3172.4701 3172.7042 3190.8745 3193.6320</array>
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</module>
